return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-94.326403
Energy at 298.15K-94.329315
HF Energy-93.997746
Nuclear repulsion energy32.612129
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 CCD/aug-cc-pVDZ
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' 3634 3505 28.68      
2 A' 3495 3371 0.31      
3 A' 2936 2832 111.89      
4 A' 1713 1652 31.28      
5 A' 1440 1388 27.51      
6 A' 1406 1356 16.29      
7 A' 1079 1041 16.34      
8 A" 1150 1110 11.48      
9 A" 796 768 158.56      

Unscaled Zero Point Vibrational Energy (zpe) 8824.5 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 8511.2 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 CCD/aug-cc-pVDZ
ABC
6.69194 1.11566 0.95624

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.795 0.000
N2 0.064 -0.530 0.000
H3 -1.017 1.092 0.000
H4 -0.764 -1.125 0.000
H5 0.949 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32421.12152.09082.0249
N21.32421.94931.01981.0149
H31.12151.94932.23202.8907
H42.09081.01982.23201.7155
H52.02491.01492.89071.7155

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.740 C1 N2 H5 119.328
N2 C1 H3 105.390 H4 N2 H5 114.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability