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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-132.398082
Energy at 298.15K-132.400638
HF Energy-131.867856
Nuclear repulsion energy61.264103
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 CCD/cc-pVTZ
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' 3183 2972 2.13      
2 A' 3111 2904 6.89      
3 A' 1989 1857 309.92      
4 A' 1538 1436 0.68      
5 A' 1242 1160 16.13      
6 A' 905 845 457.30      
7 A' 787 734 72.87      
8 A' 491 459 44.45      
9 A" 3295 3077 1.43      
10 A" 1173 1096 8.62      
11 A" 991 925 11.00      
12 A" 349 326 3.35      

Unscaled Zero Point Vibrational Energy (zpe) 9525.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8894.4 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 CCD/cc-pVTZ
ABC
6.47753 0.35504 0.34795

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.092 -1.170 0.000
N2 0.000 0.099 0.000
C3 -0.240 1.294 0.000
H4 0.130 -1.696 0.941
H5 0.130 -1.696 -0.941
H6 0.627 1.956 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27312.48671.07851.07853.1722
N21.27311.21852.03122.03121.9601
C32.48671.21853.15643.15641.0915
H41.07852.03123.15641.88203.8043
H51.07852.03123.15641.88203.8043
H63.17221.96011.09153.80433.8043

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.786 N2 C1 H4 119.252
N2 C1 H5 119.252 N2 C3 H6 115.992
H4 C1 H5 121.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability