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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-205.282310
Energy at 298.15K-205.288338
Nuclear repulsion energy119.550025
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 HF/STO-3G
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 4153 3391 0.93      
2 A 3952 3227 4.81      
3 A 3768 3077 0.49      
4 A 3746 3059 0.16      
5 A 3570 2915 0.80      
6 A 2135 1743 82.08      
7 A 1951 1593 15.10      
8 A 1806 1474 3.00      
9 A 1805 1474 4.38      
10 A 1703 1391 8.52      
11 A 1508 1231 114.41      
12 A 1351 1103 6.56      
13 A 1226 1001 14.06      
14 A 1159 946 1.35      
15 A 961 784 11.46      
16 A 817 667 202.19      
17 A 583 476 22.67      
18 A 576 470 23.69      
19 A 428 350 2.03      
20 A 354 289 46.79      
21 A 130 106 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 18840.6 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 15383.3 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 HF/STO-3G
ABC
0.34633 0.29747 0.16614

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.391 -0.329 -0.002
C2 -0.066 0.173 -0.001
N3 -1.042 -0.887 -0.108
O4 -0.391 1.346 0.018
H5 2.070 0.518 -0.013
H6 1.586 -0.927 0.885
H7 1.569 -0.945 -0.878
H8 -1.972 -0.560 0.182
H9 -0.782 -1.709 0.451

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.54142.49882.44631.08481.08661.08623.37602.6140
C21.54141.44481.21772.16332.17332.16622.04982.0633
N32.49881.44482.32953.41532.80942.72301.02751.0269
O42.44631.21772.32952.59703.13473.14602.48113.1098
H51.08482.16333.41532.59701.76821.77144.18703.6475
H61.08662.17332.80943.13471.76821.76323.64492.5313
H71.08622.16622.72303.14601.77141.76323.71622.8068
H83.37602.04981.02752.48114.18703.64493.71621.6755
H92.61402.06331.02693.10983.64752.53132.80681.6755

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 113.568 C1 C2 O4 124.493
C2 C1 H5 109.703 C2 C1 H6 110.379
C2 C1 H7 109.846 C2 N3 H8 110.889
C2 N3 H9 112.081 N3 C2 O4 121.844
H5 C1 H6 109.037 H5 C1 H7 109.369
H6 C1 H7 108.480 H8 N3 H9 109.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability