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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-94.404346
Energy at 298.15K-94.407262
HF Energy-94.020501
Nuclear repulsion energy32.936260
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-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' 3645 3488 32.67      
2 A' 3516 3365 0.53      
3 A' 2957 2829 95.37      
4 A' 1717 1643 31.84      
5 A' 1456 1393 26.08      
6 A' 1418 1357 15.60      
7 A' 1085 1038 17.46      
8 A" 1166 1116 10.70      
9 A" 796 762 156.02      

Unscaled Zero Point Vibrational Energy (zpe) 8877.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8495.5 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-pVTZ
ABC
6.85329 1.13713 0.97531

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -1.000 1.089 0.000
H4 -0.759 -1.114 0.000
H5 0.940 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31061.10542.07072.0074
N21.31061.93211.01191.0071
H31.10541.93212.21632.8652
H42.07071.01192.21631.7018
H52.00741.00712.86521.7018

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.658 C1 N2 H5 119.445
N2 C1 H3 105.895 H4 N2 H5 114.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability