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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-94.341836
Energy at 298.15K-94.344732
HF Energy-93.997050
Nuclear repulsion energy32.442939
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(T)/aug-cc-pVDZ
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' 3585 3505        
2 A' 3429 3353        
3 A' 2898 2833        
4 A' 1687 1649        
5 A' 1402 1371        
6 A' 1376 1346        
7 A' 1058 1035        
8 A" 1129 1104        
9 A" 775 757        

Unscaled Zero Point Vibrational Energy (zpe) 8669.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8476.7 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 QCISD(T)/aug-cc-pVDZ
ABC
6.64424 1.10234 0.94548

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.800 0.000
N2 0.064 -0.533 0.000
H3 -1.022 1.092 0.000
H4 -0.764 -1.135 0.000
H5 0.952 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33321.12462.10512.0341
N21.33321.95421.02391.0176
H31.12461.95422.24152.8979
H42.10511.02392.24151.7195
H52.03411.01762.89791.7195

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.019 C1 N2 H5 119.220
N2 C1 H3 105.013 H4 N2 H5 114.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability