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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CID/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-132.336690
Energy at 298.15K-132.339296
HF Energy-131.867832
Nuclear repulsion energy61.627465
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 CID/6-311+G(3df,2p)
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' 3241 2995 2.21      
2 A' 3182 2940 3.11      
3 A' 2017 1864 339.84      
4 A' 1575 1456 0.93      
5 A' 1275 1178 16.45      
6 A' 944 872 453.01      
7 A' 853 788 71.68      
8 A' 505 467 47.69      
9 A" 3355 3100 1.07      
10 A" 1203 1111 10.24      
11 A" 1021 943 10.86      
12 A" 349 323 4.22      

Unscaled Zero Point Vibrational Energy (zpe) 9759.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 9018.0 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 CID/6-311+G(3df,2p)
ABC
6.52732 0.35944 0.35233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 -1.164 0.000
N2 0.000 0.097 0.000
C3 -0.166 1.300 0.000
H4 0.040 -1.692 0.936
H5 0.040 -1.692 -0.936
H6 0.741 1.898 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.26152.47171.07451.07453.1442
N21.26151.21422.01942.01941.9479
C32.47171.21423.14163.14161.0865
H41.07452.01943.14161.87143.7762
H51.07452.01943.14161.87143.7762
H63.14421.94791.08653.77623.7762

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 173.471 N2 C1 H4 119.440
N2 C1 H5 119.440 N2 C3 H6 115.585
H4 C1 H5 121.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability