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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.064684
HF Energy-0.064684
Nuclear repulsion energy56.236244
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 PM6
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' 2840 3017 183.57      
2 A' 2824 3001 151.81      
3 A' 2660 2826 6.45      
4 A' 1752 1862 560.44      
5 A' 1599 1699 36.38      
6 A' 1319 1401 245.59      
7 A' 1267 1346 19.96      
8 A' 1079 1146 18.19      
9 A' 512 544 13.49      
10 A" 966 1026 1.95      
11 A" 574 609 154.05      
12 A" 310 330 378.49      

Unscaled Zero Point Vibrational Energy (zpe) 8850.9 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9403.2 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 PM6
ABC
2.22343 0.38282 0.32659

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.466 0.000
O2 1.190 0.208 0.000
N3 -0.935 -0.570 0.000
H4 -0.420 1.482 0.000
H5 -0.628 -1.530 0.000
H6 -1.926 -0.421 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21781.39541.10002.09232.1207
O21.21782.26322.05372.51523.1793
N31.39542.26322.11581.00811.0021
H41.10002.05372.11583.01952.4273
H52.09232.51521.00813.01951.7072
H62.12073.17931.00212.42731.7072

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 120.172 C1 N3 H6 123.562
O2 C1 N3 119.859 O2 C1 H4 124.687
N3 C1 H4 115.454 H5 N3 H6 116.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability