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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-132.533488
Energy at 298.15K-132.535995
HF Energy-132.381314
Nuclear repulsion energy60.906377
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 B2PLYP=FULL/6-31G**
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' 3204 3204 2.11      
2 A' 3148 3148 13.69      
3 A' 2034 2034 198.28      
4 A' 1525 1525 1.88      
5 A' 1233 1233 9.69      
6 A' 913 913 370.51      
7 A' 684 684 83.15      
8 A' 492 492 23.13      
9 A" 3318 3318 3.28      
10 A" 1157 1157 6.33      
11 A" 973 973 7.63      
12 A" 358 358 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 9520.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9520.6 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 B2PLYP=FULL/6-31G**
ABC
6.57933 0.35005 0.34287

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.187 -1.169 0.000
N2 0.000 0.101 0.000
C3 -0.347 1.275 0.000
H4 0.264 -1.694 0.941
H5 0.264 -1.694 -0.941
H6 0.426 2.045 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28412.50131.08021.08023.2232
N21.28411.22342.04382.04381.9902
C32.50131.22343.17313.17311.0915
H41.08022.04383.17311.88233.8589
H51.08022.04383.17311.88233.8589
H63.22321.99021.09153.85893.8589

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.937 N2 C1 H4 119.390
N2 C1 H5 119.390 N2 C3 H6 118.459
H4 C1 H5 121.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability