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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-94.400987
Energy at 298.15K-94.403899
HF Energy-94.018319
Nuclear repulsion energy32.880666
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 QCISD/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' 3637 3475 26.80      
2 A' 3498 3342 0.25      
3 A' 2938 2808 110.36      
4 A' 1707 1631 21.83      
5 A' 1440 1375 19.76      
6 A' 1417 1354 13.26      
7 A' 1079 1031 18.48      
8 A" 1164 1112 12.64      
9 A" 790 754 156.54      

Unscaled Zero Point Vibrational Energy (zpe) 8834.3 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8441.2 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 QCISD/cc-pVTZ
ABC
6.83744 1.13244 0.97153

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.525 0.000
H3 -1.003 1.084 0.000
H4 -0.757 -1.119 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31421.10642.07672.0097
N21.31421.93061.01251.0071
H31.10641.93062.21692.8640
H42.07671.01252.21691.7009
H52.00971.00712.86401.7009

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.902 C1 N2 H5 119.359
N2 C1 H3 105.481 H4 N2 H5 114.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability