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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.458915
Energy at 298.15K-94.461827
HF Energy-94.017849
Nuclear repulsion energy32.860267
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(T)=FULL/6-311+G(3df,2p)
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' 3618 3618        
2 A' 3472 3472        
3 A' 2940 2940        
4 A' 1697 1697        
5 A' 1436 1436        
6 A' 1402 1402        
7 A' 1072 1072        
8 A" 1153 1153        
9 A" 802 802        

Unscaled Zero Point Vibrational Energy (zpe) 8795.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8795.3 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(T)=FULL/6-311+G(3df,2p)
ABC
6.83354 1.13148 0.97074

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -1.001 1.091 0.000
H4 -0.759 -1.121 0.000
H5 0.942 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31351.10642.07912.0113
N21.31351.93521.01541.0094
H31.10641.93522.22562.8700
H42.07911.01542.22561.7046
H52.01131.00942.87001.7046

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.947 C1 N2 H5 119.383
N2 C1 H3 105.880 H4 N2 H5 114.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability