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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-132.301941
Energy at 298.15K-132.304432
HF Energy-131.844172
Nuclear repulsion energy60.794810
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 CCSD/6-311G*
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' 3160 3013 1.10      
2 A' 3076 2933 21.76      
3 A' 1975 1883 219.05      
4 A' 1521 1450 1.16      
5 A' 1222 1165 17.02      
6 A' 938 894 405.32      
7 A' 730 696 84.30      
8 A' 473 451 28.57      
9 A" 3272 3120 3.72      
10 A" 1166 1112 6.87      
11 A" 969 924 11.49      
12 A" 332 316 4.19      

Unscaled Zero Point Vibrational Energy (zpe) 9417.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8979.3 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 CCSD/6-311G*
ABC
6.38894 0.34953 0.34269

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.155 -1.172 0.000
N2 0.000 0.099 0.000
C3 -0.315 1.290 0.000
H4 0.219 -1.701 0.945
H5 0.219 -1.701 -0.945
H6 0.523 2.000 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28092.50631.08481.08483.1933
N21.28091.23142.04492.04491.9712
C32.50631.23143.18153.18151.0984
H41.08482.04493.18151.89023.8314
H51.08482.04493.18151.89023.8314
H63.19331.97121.09843.83143.8314

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.116 N2 C1 H4 119.399
N2 C1 H5 119.399 N2 C3 H6 115.458
H4 C1 H5 121.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability