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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-131.351747
Energy at 298.15K-131.354305
HF Energy-131.074776
Nuclear repulsion energy60.758461
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 CID/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' 3211 2988 1.55      
2 A' 3119 2902 15.49      
3 A' 1978 1841 242.25      
4 A' 1576 1467 1.50      
5 A' 1230 1144 9.91      
6 A' 848 789 541.66      
7 A' 821 764 139.86      
8 A' 494 459 40.66      
9 A" 3312 3082 9.01      
10 A" 1221 1136 6.22      
11 A" 1013 943 8.82      
12 A" 358 333 6.63      

Unscaled Zero Point Vibrational Energy (zpe) 9590.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8923.9 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 CID/3-21G*
ABC
6.73695 0.34748 0.34031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.141 -1.178 0.000
N2 0.000 0.100 0.000
C3 -0.288 1.291 0.000
H4 0.196 -1.718 0.935
H5 0.196 -1.718 -0.935
H6 0.494 2.056 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28662.50671.08071.08073.2534
N21.28661.22532.05372.05372.0167
C32.50671.22533.18773.18771.0940
H41.08072.05373.18771.87013.8987
H51.08072.05373.18771.87013.8987
H63.25342.01671.09403.89873.8987

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.664 N2 C1 H4 120.094
N2 C1 H5 120.094 N2 C3 H6 120.707
H4 C1 H5 119.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability