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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-132.057447
Energy at 298.15K-132.059938
HF Energy-131.751611
Nuclear repulsion energy60.365790
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/6-31G
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' 3199 3199 1.58      
2 A' 3139 3139 10.83      
3 A' 1984 1984 279.62      
4 A' 1551 1551 2.45      
5 A' 1221 1221 14.14      
6 A' 827 827 586.26      
7 A' 727 727 122.02      
8 A' 471 471 28.25      
9 A" 3310 3310 9.28      
10 A" 1199 1199 7.85      
11 A" 982 982 8.73      
12 A" 357 357 9.17      

Unscaled Zero Point Vibrational Energy (zpe) 9484.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9484.0 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/6-31G
ABC
6.73746 0.34263 0.33528

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.253 -1.172 0.000
N2 0.000 0.106 0.000
C3 -0.413 1.261 0.000
H4 0.352 -1.700 0.943
H5 0.352 -1.700 -0.943
H6 0.258 2.128 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.30292.52301.08491.08493.3009
N21.30291.22702.06742.06742.0392
C32.52301.22703.20073.20071.0967
H41.08492.06743.20071.88513.9442
H51.08492.06743.20071.88513.9442
H63.30092.03921.09673.94423.9442

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.506 N2 C1 H4 119.680
N2 C1 H5 119.680 N2 C3 H6 122.593
H4 C1 H5 120.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability