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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-132.333872
Energy at 298.15K-132.336356
HF Energy-131.861467
Nuclear repulsion energy61.028319
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/TZVP
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' 3193 3047 1.85      
2 A' 3113 2971 18.51      
3 A' 1974 1884 242.73      
4 A' 1539 1469 1.32      
5 A' 1228 1172 15.14      
6 A' 925 883 436.60      
7 A' 729 695 76.87      
8 A' 463 442 25.45      
9 A" 3305 3154 2.79      
10 A" 1169 1116 9.35      
11 A" 977 933 7.80      
12 A" 326 311 5.68      

Unscaled Zero Point Vibrational Energy (zpe) 9470.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9038.8 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/TZVP
ABC
6.44514 0.35229 0.34542

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.294 -1.141 0.000
N2 0.000 0.102 0.000
C3 -0.476 1.232 0.000
H4 0.424 -1.655 0.941
H5 0.424 -1.655 -0.941
H6 0.248 2.051 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27682.49471.08001.08003.1918
N21.27681.22652.03742.03741.9646
C32.49471.22653.16713.16711.0929
H41.08002.03743.16711.88153.8272
H51.08002.03743.16711.88153.8272
H63.19181.96461.09293.82723.8272

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.445 N2 C1 H4 119.412
N2 C1 H5 119.412 N2 C3 H6 115.656
H4 C1 H5 121.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability