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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-131.381454
Energy at 298.15K-131.383956
HF Energy-131.073246
Nuclear repulsion energy60.442564
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/3-21G*
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' 3154 3017 1.40      
2 A' 3056 2923 17.83      
3 A' 1960 1874 217.78      
4 A' 1543 1476 0.89      
5 A' 1195 1143 13.57      
6 A' 818 783 540.25      
7 A' 758 725 118.18      
8 A' 479 458 36.07      
9 A" 3256 3114 8.20      
10 A" 1195 1143 5.31      
11 A" 983 941 9.18      
12 A" 358 342 5.89      

Unscaled Zero Point Vibrational Energy (zpe) 9377.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8969.5 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/3-21G*
ABC
6.71056 0.34367 0.33645

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.193 -1.180 0.000
N2 0.000 0.104 0.000
C3 -0.346 1.281 0.000
H4 0.268 -1.716 0.940
H5 0.268 -1.716 -0.940
H6 0.388 2.098 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29852.51961.08511.08513.2839
N21.29851.22702.06642.06642.0314
C32.51961.22703.20103.20101.0986
H41.08512.06643.20101.88073.9305
H51.08512.06643.20101.88073.9305
H63.28392.03141.09863.93053.9305

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.128 N2 C1 H4 119.936
N2 C1 H5 119.936 N2 C3 H6 121.629
H4 C1 H5 120.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability