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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-22.676059
Energy at 298.15K-22.678445
HF Energy-22.281661
Nuclear repulsion energy32.143709
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/CEP-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' 3201 3039 0.95      
2 A' 3160 3000 5.74      
3 A' 1974 1874 369.53      
4 A' 1493 1417 3.49      
5 A' 1193 1132 16.92      
6 A' 819 777 589.79      
7 A' 589 559 165.31      
8 A' 474 450 49.36      
9 A" 3328 3160 5.01      
10 A" 1145 1087 6.08      
11 A" 963 914 13.79      
12 A" 349 331 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 9343.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8870.3 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 MP2/CEP-31G*
ABC
6.35887 0.34011 0.33301

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.256 -1.179 0.000
N2 0.000 0.108 0.000
C3 -0.423 1.269 0.000
H4 0.347 -1.695 0.959
H5 0.347 -1.695 -0.959
H6 0.309 2.095 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.31182.53961.09281.09283.2744
N21.31181.23532.07122.07122.0112
C32.53961.23533.20843.20841.1040
H41.09282.07123.20841.91793.9097
H51.09282.07123.20841.91793.9097
H63.27442.01121.10403.90973.9097

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.227 N2 C1 H4 118.650
N2 C1 H5 118.650 N2 C3 H6 118.465
H4 C1 H5 122.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability