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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-132.246067
Energy at 298.15K-132.248587
HF Energy-131.815525
Nuclear repulsion energy60.846899
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/6-31G*
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' 3198 3027 0.98      
2 A' 3091 2926 24.48      
3 A' 2008 1900 221.34      
4 A' 1548 1465 0.04      
5 A' 1248 1182 18.27      
6 A' 922 872 413.50      
7 A' 761 721 77.40      
8 A' 485 459 34.27      
9 A" 3306 3129 4.92      
10 A" 1180 1117 7.35      
11 A" 989 936 8.75      
12 A" 344 326 4.16      

Unscaled Zero Point Vibrational Energy (zpe) 9540.4 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 9029.9 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/6-31G*
ABC
6.38744 0.35021 0.34340

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.150 -1.171 0.000
N2 0.000 0.100 0.000
C3 -0.310 1.289 0.000
H4 0.213 -1.702 0.944
H5 0.213 -1.702 -0.944
H6 0.533 1.995 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28042.50331.08501.08503.1894
N21.28041.22882.04592.04591.9683
C32.50331.22883.18033.18031.0997
H41.08502.04593.18031.88833.8292
H51.08502.04593.18031.88833.8292
H63.18941.96831.09973.82923.8292

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.113 N2 C1 H4 119.521
N2 C1 H5 119.521 N2 C3 H6 115.300
H4 C1 H5 120.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability