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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-132.311485
Energy at 298.15K-132.313882
HF Energy-131.858899
Nuclear repulsion energy61.082062
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/TZVP
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' 3219 3051 6.66      
2 A' 3207 3040 0.22      
3 A' 2054 1947 427.57      
4 A' 1508 1429 5.42      
5 A' 1217 1154 8.82      
6 A' 762 722 650.66      
7 A' 549 521 151.34      
8 A' 478 453 21.49      
9 A" 3343 3169 0.36      
10 A" 1150 1091 6.25      
11 A" 971 920 9.82      
12 A" 372 352 4.68      

Unscaled Zero Point Vibrational Energy (zpe) 9414.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8923.8 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/TZVP
ABC
6.72792 0.35171 0.34385

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.278 -1.155 0.000
N2 0.000 0.109 0.000
C3 -0.441 1.231 0.000
H4 0.385 -1.662 0.945
H5 0.385 -1.662 -0.945
H6 0.203 2.106 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29392.49181.07781.07783.2616
N21.29391.20562.04362.04362.0074
C32.49181.20563.15323.15321.0860
H41.07782.04363.15321.89063.8885
H51.07782.04363.15321.89063.8885
H63.26162.00741.08603.88853.8885

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.985 N2 C1 H4 118.716
N2 C1 H5 118.716 N2 C3 H6 122.236
H4 C1 H5 122.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability