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: CID/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/daug-cc-pVTZ
 hartrees
Energy at 0K-94.374511
Energy at 298.15K-94.377435
HF Energy-94.020978
Nuclear repulsion energy33.073194
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 CID/daug-cc-pVTZ
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' 3712 3712 35.79      
2 A' 3586 3586 1.03      
3 A' 3025 3025 90.35      
4 A' 1746 1746 34.32      
5 A' 1479 1479 26.42      
6 A' 1441 1441 16.31      
7 A' 1103 1103 18.45      
8 A" 1184 1184 10.68      
9 A" 814 814 160.97      

Unscaled Zero Point Vibrational Energy (zpe) 9044.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9044.7 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 CID/daug-cc-pVTZ
ABC
6.93004 1.14538 0.98293

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.523 0.000
H3 -0.993 1.090 0.000
H4 -0.757 -1.108 0.000
H5 0.935 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30551.09942.06041.9993
N21.30551.92781.00691.0025
H31.09941.92782.21062.8557
H42.06041.00692.21061.6949
H51.99931.00252.85571.6949

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.500 C1 N2 H5 119.477
N2 C1 H3 106.255 H4 N2 H5 115.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability