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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-132.405623
Energy at 298.15K-132.408156
HF Energy-131.867572
Nuclear repulsion energy61.124898
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 CCSD/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' 3180 2993 2.28      
2 A' 3112 2929 10.86      
3 A' 1983 1866 256.28      
4 A' 1530 1440 1.48      
5 A' 1228 1156 13.80      
6 A' 927 872 417.99      
7 A' 771 725 73.13      
8 A' 485 456 34.12      
9 A" 3291 3097 1.50      
10 A" 1167 1098 8.40      
11 A" 977 919 10.46      
12 A" 338 318 3.73      

Unscaled Zero Point Vibrational Energy (zpe) 9493.3 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8935.1 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 CCSD/cc-pVTZ
ABC
6.49382 0.35317 0.34612

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.122 -1.171 0.000
N2 0.000 0.098 0.000
C3 -0.275 1.291 0.000
H4 0.172 -1.696 0.941
H5 0.172 -1.696 -0.941
H6 0.570 1.982 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27502.49331.07861.07863.1839
N21.27501.22352.03322.03321.9674
C32.49331.22353.16293.16291.0908
H41.07862.03323.16291.88173.8166
H51.07862.03323.16291.88173.8166
H63.18391.96741.09083.81663.8166

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.535 N2 C1 H4 119.273
N2 C1 H5 119.273 N2 C3 H6 116.327
H4 C1 H5 121.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability