return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-132.256815
Energy at 298.15K-132.259305
HF Energy-131.814961
Nuclear repulsion energy60.634175
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3190 3038 1.06      
2 A' 3092 2945 36.04      
3 A' 1997 1902 156.63      
4 A' 1536 1463 0.42      
5 A' 1228 1169 15.30      
6 A' 956 910 358.91      
7 A' 736 701 76.84      
8 A' 474 452 22.35      
9 A" 3297 3140 5.34      
10 A" 1171 1115 7.12      
11 A" 965 919 8.31      
12 A" 334 318 4.90      

Unscaled Zero Point Vibrational Energy (zpe) 9488.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9035.6 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 QCISD/6-31G*
ABC
6.40616 0.34743 0.34067

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.217 -1.165 0.000
N2 0.000 0.099 0.000
C3 -0.388 1.274 0.000
H4 0.310 -1.693 0.944
H5 0.310 -1.693 -0.944
H6 0.402 2.038 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28292.51301.08541.08543.2086
N21.28291.23702.04892.04891.9801
C32.51301.23703.19033.19031.0988
H41.08542.04893.19031.88833.8494
H51.08542.04893.19031.88833.8494
H63.20861.98011.09883.84943.8494

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.489 N2 C1 H4 119.559
N2 C1 H5 119.559 N2 C3 H6 115.806
H4 C1 H5 120.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability