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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-132.242979
Energy at 298.15K-132.245495
HF Energy-131.815352
Nuclear repulsion energy60.932269
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3228 3030 2.11      
2 A' 3135 2942 15.50      
3 A' 2018 1894 271.48      
4 A' 1554 1458 0.33      
5 A' 1259 1182 16.44      
6 A' 899 844 461.97      
7 A' 730 685 86.46      
8 A' 491 461 37.31      
9 A" 3338 3133 3.96      
10 A" 1184 1111 7.18      
11 A" 995 934 9.01      
12 A" 351 329 4.28      

Unscaled Zero Point Vibrational Energy (zpe) 9590.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9001.7 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 MP3/6-31G*
ABC
6.46065 0.35091 0.34392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.153 -1.172 0.000
N2 0.000 0.102 0.000
C3 -0.311 1.285 0.000
H4 0.217 -1.699 0.943
H5 0.217 -1.699 -0.943
H6 0.514 2.007 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28232.49991.08241.08243.1989
N21.28231.22342.04432.04431.9734
C32.49991.22343.17383.17381.0962
H41.08242.04433.17381.88593.8358
H51.08242.04433.17381.88593.8358
H63.19891.97341.09623.83583.8358

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.132 N2 C1 H4 119.410
N2 C1 H5 119.410 N2 C3 H6 116.474
H4 C1 H5 121.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability