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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-132.253477
Energy at 298.15K-132.255939
HF Energy-131.818710
Nuclear repulsion energy60.856574
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' 3259 3052 5.37      
2 A' 3234 3029 2.19      
3 A' 2071 1940 324.42      
4 A' 1531 1434 1.57      
5 A' 1231 1153 11.84      
6 A' 805 754 538.35      
7 A' 601 563 115.43      
8 A' 497 465 40.90      
9 A" 3386 3171 1.79      
10 A" 1162 1088 6.19      
11 A" 983 920 8.14      
12 A" 381 357 3.66      

Unscaled Zero Point Vibrational Energy (zpe) 9570.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8962.4 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
6.69639 0.34876 0.34121

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 0.225 -1.170 0.000
N2 0.000 0.106 0.000
C3 -0.382 1.260 0.000
H4 0.309 -1.684 0.943
H5 0.309 -1.684 -0.943
H6 0.324 2.086 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29642.50481.07721.07723.2575
N21.29641.21502.04692.04692.0057
C32.50481.21503.16733.16731.0867
H41.07722.04693.16731.88663.8858
H51.07722.04693.16731.88663.8858
H63.25752.00571.08673.88583.8858

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.675 N2 C1 H4 118.874
N2 C1 H5 118.874 N2 C3 H6 121.140
H4 C1 H5 122.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability