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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-94.407483
Energy at 298.15K-94.410393
HF Energy-94.020388
Nuclear repulsion energy32.886453
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 CCSD/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' 3629 3469 30.85      
2 A' 3494 3339 0.03      
3 A' 2948 2818 96.93      
4 A' 1711 1636 26.65      
5 A' 1443 1379 23.62      
6 A' 1413 1350 14.31      
7 A' 1080 1032 18.25      
8 A" 1158 1107 10.76      
9 A" 786 751 153.28      

Unscaled Zero Point Vibrational Energy (zpe) 8830.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8440.0 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 CCSD/aug-cc-pVTZ
ABC
6.84508 1.13285 0.97199

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.526 0.000
H3 -1.001 1.090 0.000
H4 -0.759 -1.117 0.000
H5 0.941 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31321.10572.07482.0101
N21.31321.93431.01311.0078
H31.10571.93432.22042.8677
H42.07481.01312.22041.7029
H52.01011.00782.86771.7029

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.733 C1 N2 H5 119.426
N2 C1 H3 105.873 H4 N2 H5 114.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability