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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-132.409063
Energy at 298.15K-132.411585
HF Energy-131.872456
Nuclear repulsion energy61.144828
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/Def2TZVPP
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 3183 2.53      
2 A' 3116 3116 9.25      
3 A' 1980 1980 270.29      
4 A' 1533 1533 1.67      
5 A' 1230 1230 13.77      
6 A' 923 923 427.25      
7 A' 765 765 75.81      
8 A' 482 482 35.16      
9 A" 3294 3294 1.27      
10 A" 1168 1168 8.56      
11 A" 976 976 9.89      
12 A" 338 338 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 9494.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9494.2 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/Def2TZVPP
ABC
6.50528 0.35338 0.34629

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.122 -1.171 0.000
N2 0.000 0.099 0.000
C3 -0.273 1.290 0.000
H4 0.171 -1.696 0.941
H5 0.171 -1.696 -0.941
H6 0.569 1.983 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27502.49221.07841.07843.1853
N21.27501.22252.03312.03311.9685
C32.49221.22253.16183.16181.0906
H41.07842.03313.16181.88143.8180
H51.07842.03313.16181.88143.8180
H63.18531.96851.09063.81803.8180

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.556 N2 C1 H4 119.277
N2 C1 H5 119.277 N2 C3 H6 116.535
H4 C1 H5 121.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability