return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-132.348355
Energy at 298.15K-132.350870
HF Energy-131.844443
Nuclear repulsion energy61.084550
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 MP3=FULL/6-311G*
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' 3197 3197 2.09      
2 A' 3123 3123 7.95      
3 A' 1999 1999 320.58      
4 A' 1536 1536 1.16      
5 A' 1250 1250 16.76      
6 A' 891 891 490.96      
7 A' 719 719 93.47      
8 A' 488 488 42.21      
9 A" 3312 3312 2.65      
10 A" 1177 1177 6.71      
11 A" 990 990 12.44      
12 A" 350 350 3.78      

Unscaled Zero Point Vibrational Energy (zpe) 9516.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9516.4 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 MP3=FULL/6-311G*
ABC
6.45599 0.35288 0.34580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.118 -1.173 0.000
N2 0.000 0.102 0.000
C3 -0.270 1.290 0.000
H4 0.167 -1.699 0.944
H5 0.167 -1.699 -0.944
H6 0.578 1.982 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27972.49341.08171.08173.1881
N21.27971.21902.03992.03991.9674
C32.49341.21903.16523.16521.0949
H41.08172.03993.16521.88733.8225
H51.08172.03993.16521.88733.8225
H63.18811.96741.09493.82253.8225

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.493 N2 C1 H4 119.266
N2 C1 H5 119.266 N2 C3 H6 116.373
H4 C1 H5 121.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability