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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-94.313519
Energy at 298.15K-94.316437
HF Energy-93.990510
Nuclear repulsion energy32.712965
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/6-31+G**
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' 3685 3484 32.17      
2 A' 3530 3338 0.04      
3 A' 2991 2828 124.98      
4 A' 1752 1657 20.14      
5 A' 1444 1365 33.11      
6 A' 1428 1350 33.27      
7 A' 1096 1036 18.73      
8 A" 1163 1100 11.77      
9 A" 810 766 193.25      

Unscaled Zero Point Vibrational Energy (zpe) 8949.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8461.2 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/6-31+G**
ABC
6.81338 1.11785 0.96029

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.795 0.000
N2 0.063 -0.529 0.000
H3 -1.005 1.082 0.000
H4 -0.756 -1.131 0.000
H5 0.944 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32371.10592.09282.0200
N21.32371.93231.01621.0099
H31.10591.93232.22672.8682
H42.09281.01622.22671.7026
H52.02001.00992.86821.7026

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.355 C1 N2 H5 119.293
N2 C1 H3 105.014 H4 N2 H5 114.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability