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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-208.514103
Energy at 298.15K-208.520006
HF Energy-207.975310
Nuclear repulsion energy122.018809
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 CISD/6-31G*
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 3846 3561 43.21      
2 A 3720 3444 45.24      
3 A 3287 3043 5.67      
4 A 3233 2993 12.10      
5 A 3162 2927 5.47      
6 A 1916 1774 346.55      
7 A 1719 1591 118.52      
8 A 1573 1456 8.93      
9 A 1566 1450 8.98      
10 A 1504 1392 91.33      
11 A 1424 1318 100.17      
12 A 1195 1106 0.52      
13 A 1121 1038 7.18      
14 A 1039 962 8.70      
15 A 897 831 1.03      
16 A 666 617 26.17      
17 A 579 536 22.88      
18 A 533 493 13.38      
19 A 434 402 5.30      
20 A 290 269 289.24      
21 A 45 41 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 16873.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 15621.6 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 CISD/6-31G*
ABC
0.36245 0.31226 0.17335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.365 -0.301 -0.000
C2 0.077 0.151 -0.006
N3 0.996 -0.859 -0.044
O4 0.404 1.319 0.008
H5 -2.001 0.561 -0.175
H6 -1.545 -1.053 -0.767
H7 -1.616 -0.736 0.968
H8 1.956 -0.605 0.105
H9 0.733 -1.806 0.153

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51172.42652.39881.08491.08941.09073.33702.5865
C21.51171.36611.21252.12442.15972.14562.02862.0705
N32.42651.36612.25753.31822.64922.80411.00451.0027
O42.39881.21252.25752.52773.16663.03772.47413.1457
H51.08492.12443.31822.52771.77851.77104.13443.6305
H61.08942.15972.64923.16661.77851.76543.63632.5696
H71.09072.14562.80413.03771.77101.76543.67762.7069
H83.33702.02861.00452.47414.13443.63633.67761.7152
H92.58652.07051.00273.14573.63052.56962.70691.7152

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.856 C1 C2 O4 123.047
C2 C1 H5 108.681 C2 C1 H6 111.219
C2 C1 H7 110.014 C2 N3 H8 116.861
C2 N3 H9 121.106 N3 C2 O4 122.092
H5 C1 H6 109.768 H5 C1 H7 108.979
H6 C1 H7 108.152 H8 N3 H9 117.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability