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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-132.229435
Energy at 298.15K-132.231886
HF Energy-131.812616
Nuclear repulsion energy60.794861
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 MP2/6-31G*
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' 3234 3050 5.87      
2 A' 3211 3028 1.56      
3 A' 2073 1955 327.23      
4 A' 1525 1438 2.36      
5 A' 1230 1160 12.28      
6 A' 811 765 549.43      
7 A' 591 557 126.71      
8 A' 498 470 38.91      
9 A" 3354 3163 1.52      
10 A" 1166 1100 4.98      
11 A" 980 924 9.57      
12 A" 382 360 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 9527.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8984.5 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 MP2/6-31G*
ABC
6.68204 0.34823 0.34057

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.221 -1.172 0.000
N2 0.000 0.107 0.000
C3 -0.376 1.261 0.000
H4 0.301 -1.689 0.947
H5 0.301 -1.689 -0.947
H6 0.327 2.094 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29732.50521.08171.08173.2676
N21.29731.21442.05202.05202.0144
C32.50521.21443.17153.17151.0902
H41.08172.05203.17151.89323.8999
H51.08172.05203.17151.89323.8999
H63.26762.01441.09023.89993.8999

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.771 N2 C1 H4 118.934
N2 C1 H5 118.934 N2 C3 H6 121.774
H4 C1 H5 122.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability