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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-94.343554
Energy at 298.15K-94.346480
HF Energy-94.015494
Nuclear repulsion energy32.921252
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 CCD/TZVP
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' 3651 3461 23.36      
2 A' 3515 3332 0.12      
3 A' 2973 2818 121.21      
4 A' 1736 1646 25.64      
5 A' 1465 1388 24.35      
6 A' 1446 1371 25.44      
7 A' 1098 1041 14.91      
8 A" 1179 1118 9.23      
9 A" 818 775 185.42      

Unscaled Zero Point Vibrational Energy (zpe) 8939.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8474.8 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 CCD/TZVP
ABC
6.82281 1.13788 0.97524

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.523 0.000
H3 -1.004 1.078 0.000
H4 -0.757 -1.121 0.000
H5 0.942 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31061.10612.07662.0079
N21.31061.92451.01441.0089
H31.10611.92452.21262.8605
H42.07661.01442.21261.7025
H52.00791.00892.86051.7025

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.067 C1 N2 H5 119.347
N2 C1 H3 105.245 H4 N2 H5 114.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability