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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: QCISD/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 QCISD/TZVP
 hartrees
Energy at 0K-132.336234
Energy at 298.15K-132.338711
HF Energy-131.861302
Nuclear repulsion energy60.966514
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 QCISD/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' 3190 3047 1.86      
2 A' 3111 2972 21.15      
3 A' 1970 1882 213.72      
4 A' 1536 1467 1.39      
5 A' 1221 1167 14.77      
6 A' 936 894 412.49      
7 A' 724 691 76.22      
8 A' 460 439 23.22      
9 A" 3301 3154 2.85      
10 A" 1167 1114 9.25      
11 A" 970 927 7.86      
12 A" 325 311 5.86      

Unscaled Zero Point Vibrational Energy (zpe) 9454.9 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9032.2 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 QCISD/TZVP
ABC
6.44330 0.35152 0.34467

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.311 -1.137 0.000
N2 0.000 0.102 0.000
C3 -0.496 1.226 0.000
H4 0.449 -1.650 0.941
H5 0.449 -1.650 -0.941
H6 0.213 2.058 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27752.49731.08031.08033.1965
N21.27751.22892.03832.03831.9676
C32.49731.22893.17003.17001.0930
H41.08032.03833.17001.88183.8323
H51.08032.03833.17001.88183.8323
H63.19651.96761.09303.83233.8323

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.277 N2 C1 H4 119.421
N2 C1 H5 119.421 N2 C3 H6 115.735
H4 C1 H5 121.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability