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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/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 QCISD/daug-cc-pVTZ
 hartrees
Energy at 0K-94.409090
Energy at 298.15K-94.411995
HF Energy-94.020462
Nuclear repulsion energy32.863156
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/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' 3627 3627 30.74      
2 A' 3490 3490 0.14      
3 A' 2943 2943 98.09      
4 A' 1708 1708 24.87      
5 A' 1434 1434 23.42      
6 A' 1409 1409 13.16      
7 A' 1078 1078 18.36      
8 A" 1154 1154 10.80      
9 A" 786 786 152.03      

Unscaled Zero Point Vibrational Energy (zpe) 8814.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8814.0 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 QCISD/daug-cc-pVTZ
ABC
6.83818 1.13091 0.97042

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-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 -0.760 -1.118 0.000
H5 0.941 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31461.10622.07642.0111
N21.31461.93531.01341.0079
H31.10621.93532.22152.8687
H42.07641.01342.22151.7035
H52.01111.00792.86871.7035

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.737 C1 N2 H5 119.395
N2 C1 H3 105.833 H4 N2 H5 114.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability