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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-208.658672
Energy at 298.15K-208.664702
HF Energy-208.023466
Nuclear repulsion energy121.474553
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3774 3587 28.98      
2 A 3639 3458 31.62      
3 A 3216 3057 5.39      
4 A 3173 3015 10.89      
5 A 3089 2935 5.88      
6 A 1819 1729 279.94      
7 A 1692 1608 88.92      
8 A 1525 1449 11.45      
9 A 1515 1439 12.23      
10 A 1439 1368 96.58      
11 A 1370 1302 95.21      
12 A 1166 1108 0.53      
13 A 1076 1022 4.19      
14 A 999 949 9.05      
15 A 868 824 2.78      
16 A 657 624 32.64      
17 A 564 536 23.17      
18 A 516 491 31.82      
19 A 429 408 42.36      
20 A 399 379 205.71      
21 A 71 68 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 16498.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15678.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
0.35778 0.31034 0.17184

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.371 -0.290 -0.000
C2 0.083 0.157 0.003
N3 0.983 -0.878 -0.034
O4 0.422 1.326 0.004
H5 -2.002 0.594 -0.064
H6 -1.579 -0.947 -0.849
H7 -1.610 -0.838 0.915
H8 1.957 -0.647 0.072
H9 0.705 -1.831 0.112

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.52112.42742.41411.08761.09341.09363.34812.5881
C21.52111.37271.21692.13112.16922.16512.04072.0863
N32.42741.37272.27403.32892.68952.76221.00601.0041
O42.41411.21692.27402.53373.14593.10562.50003.1713
H51.08762.13113.32892.53371.78051.77864.15123.6385
H61.09342.16922.68953.14591.78051.76813.66582.6304
H71.09362.16512.76223.10561.77861.76813.67032.6436
H83.34812.04071.00602.50004.15123.66583.67031.7241
H92.58812.08631.00413.17133.63852.63042.64361.7241

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 113.932 C1 C2 O4 123.313
C2 C1 H5 108.411 C2 C1 H6 111.079
C2 C1 H7 110.736 C2 N3 H8 117.331
C2 N3 H9 121.984 N3 C2 O4 122.728
H5 C1 H6 109.446 H5 C1 H7 109.255
H6 C1 H7 107.893 H8 N3 H9 118.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability