Acetamide (CH3COHH2), C1 symmetry


Energies [hartrees]
 
B3LYP/6-31G*
HF/6-31G*
MP2/6-31G*
MP4SDQ/6-31G*
MP4/6-31G*
-209.2119129
-207.9735144
-208.5691375
-208.5984319
-208.6186289

 

Frequencies [cm-1]
 
B3LYP/6-31G*
HF/6-31G*
MP2/6-31G*
MP4SDQ/6-31G*
MP4/6-31G*
-127.57
332.93
415.37
514.02
557.19
647.92
860.77
987.45
1066.12
1142.11
1361.29
1425.16
1499.44
1512.33
1648.86
1787.25
3078.11
3142.81
3196.33
3577.60
3701.44
279.23 
474.23 
572.01 
616.26 
661.34 
778.12 
914.01 
1095.82 
1187.31 
1264.95 
1456.96 
1570.98 
1622.00 
1635.92 
1801.05 
1843.35 
3143.47 
3198.89 
3253.01 
3644.50 
3764.46
-38.23
306.91
423.44
517.66
557.99
645.41
875.47
1010.03
1087.21
1157.38
1389.24
1460.66
1539.98
1546.44
1667.35
1832.40
3118.33
3201.02
3249.47
3623.38
3757.83
-143.87
269.75
420.25
513.11
561.19
641.86
878.75
1005.90
1083.37
1158.99
1390.76
1460.43
1528.01
1533.49
1672.17
1827.97
3111.38
3185.18
3234.47
3620.77
3747.60
-190.61
211.78 
409.07
490.98
546.27
621.90
870.62
993.16
1066.89
1142.78
1378.81
1446.01
1519.13
1524.68
1656.23
1818.65
3105.56
3182.47
3231.40
3613.04
3743.78