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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.346724
Energy at 298.15K-94.349622
HF Energy-93.997186
Nuclear repulsion energy32.470084
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)=FULL/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' 3588 3480        
2 A' 3432 3329        
3 A' 2904 2817        
4 A' 1688 1638        
5 A' 1405 1363        
6 A' 1379 1338        
7 A' 1059 1027        
8 A" 1131 1097        
9 A" 777 754        

Unscaled Zero Point Vibrational Energy (zpe) 8680.8 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 8421.2 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(T)=FULL/aug-cc-pVDZ
ABC
6.65726 1.10416 0.94708

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 -0.532 0.000
H3 -1.021 1.092 0.000
H4 -0.764 -1.134 0.000
H5 0.952 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33201.12342.10342.0326
N21.33201.95291.02321.0170
H31.12341.95292.24052.8960
H42.10341.02322.24051.7183
H52.03261.01702.89601.7183

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.023 C1 N2 H5 119.231
N2 C1 H3 105.062 H4 N2 H5 114.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability