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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-94.348279
Energy at 298.15K-94.351179
HF Energy-93.997537
Nuclear repulsion energy32.471151
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/daug-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' 3584 3584        
2 A' 3429 3429        
3 A' 2899 2899        
4 A' 1688 1688        
5 A' 1404 1404        
6 A' 1379 1379        
7 A' 1059 1059        
8 A" 1129 1129        
9 A" 782 782        

Unscaled Zero Point Vibrational Energy (zpe) 8676.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8676.2 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/daug-cc-pVDZ
ABC
6.65983 1.10414 0.94712

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-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 -1.020 1.092 0.000
H4 -0.764 -1.134 0.000
H5 0.951 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33191.12322.10332.0327
N21.33191.95301.02331.0170
H31.12321.95302.24082.8961
H42.10331.02332.24081.7182
H52.03271.01702.89611.7182

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.017 C1 N2 H5 119.250
N2 C1 H3 105.089 H4 N2 H5 114.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability