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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.398645
Energy at 298.15K-94.401556
HF Energy-94.017937
Nuclear repulsion energy32.875081
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/6-311+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' 3643 3475 31.27      
2 A' 3504 3342 0.11      
3 A' 2949 2812 95.23      
4 A' 1713 1634 24.74      
5 A' 1439 1372 21.93      
6 A' 1414 1349 15.73      
7 A' 1082 1032 18.70      
8 A" 1155 1102 10.66      
9 A" 794 757 154.81      

Unscaled Zero Point Vibrational Energy (zpe) 8846.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8437.3 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 QCISD/6-311+G(3df,2p)
ABC
6.84126 1.13216 0.97140

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 -1.118 0.000
H5 0.941 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31341.10632.07622.0110
N21.31341.93501.01391.0083
H31.10631.93502.22232.8692
H42.07621.01392.22231.7031
H52.01101.00832.86921.7031

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.793 C1 N2 H5 119.455
N2 C1 H3 105.882 H4 N2 H5 114.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability