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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-132.434143
Energy at 298.15K-132.429468
HF Energy-131.817576
Nuclear repulsion energy61.598420
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 HF/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' 3321 3129 0.82      
2 A' 3210 3024 56.93      
3 A' 2064 1944 138.34      
4 A' 1669 1572 0.21      
5 A' 1301 1225 14.12      
6 A' 1122 1057 303.21      
7 A' 1002 944 56.37      
8 A' 514 485 25.09      
9 A" 3422 3224 14.76      
10 A" 1278 1204 14.06      
11 A" 1076 1014 7.44      
12 A" 303 286 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 10140.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9554.1 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 MP2=FULL/6-31G*
ABC
6.70718 0.34901 0.34127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.209 -1.173 0.000
N2 0.000 0.106 0.000
C3 -0.361 1.264 0.000
H4 0.283 -1.691 0.946
H5 0.283 -1.691 -0.946
H6 0.348 2.092 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29592.50201.08131.08133.2672
N21.29591.21232.05062.05062.0155
C32.50201.21233.16843.16841.0896
H41.08132.05063.16841.89233.8996
H51.08132.05063.16841.89233.8996
H63.26722.01551.08963.89963.8996

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 173.939 N2 C1 H4 120.109
N2 C1 H5 120.109 N2 C3 H6 111.899
H4 C1 H5 119.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability