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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP
 hartrees
Energy at 0K-132.466841
Energy at 298.15K-132.469374
HF Energy-131.872687
Nuclear repulsion energy61.264695
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=FULL/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' 3185 3185 2.71      
2 A' 3121 3121 7.89      
3 A' 1987 1987 278.02      
4 A' 1539 1539 1.86      
5 A' 1233 1233 13.69      
6 A' 923 923 435.44      
7 A' 769 769 76.20      
8 A' 486 486 35.94      
9 A" 3293 3293 1.15      
10 A" 1170 1170 8.26      
11 A" 979 979 9.98      
12 A" 343 343 3.73      

Unscaled Zero Point Vibrational Energy (zpe) 9513.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9513.7 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=FULL/Def2TZVPP
ABC
6.54703 0.35468 0.34753

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.109 -1.170 0.000
N2 0.000 0.099 0.000
C3 -0.258 1.290 0.000
H4 0.152 -1.695 0.939
H5 0.152 -1.695 -0.939
H6 0.587 1.976 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27302.48751.07631.07633.1815
N21.27301.21952.02972.02971.9667
C32.48751.21953.15593.15591.0879
H41.07632.02973.15591.87743.8131
H51.07632.02973.15591.87743.8131
H63.18151.96671.08793.81313.8131

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.713 N2 C1 H4 119.288
N2 C1 H5 119.288 N2 C3 H6 116.829
H4 C1 H5 121.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability