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: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-132.624955
Energy at 298.15K-132.627492
HF Energy-132.624955
Nuclear repulsion energy 
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 wB97X-D/6-31+G**
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' 3187 3035 1.63      
2 A' 3129 2980 5.79      
3 A' 2022 1925 296.17      
4 A' 1525 1452 2.77      
5 A' 1249 1190 10.70      
6 A' 915 872 390.37      
7 A' 778 741 95.59      
8 A' 483 460 42.53      
9 A" 3301 3143 1.72      
10 A" 1164 1109 7.41      
11 A" 982 935 11.96      
12 A" 350 334 4.95      

Unscaled Zero Point Vibrational Energy (zpe) 9542.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9087.6 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 wB97X-D/6-31+G**
ABC
6.44250 0.35316 0.34604

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 -1.175 0.000
N2 0.000 0.098 0.000
C3 -0.203 1.304 0.000
H4 0.084 -1.705 0.945
H5 0.084 -1.705 -0.945
H6 0.684 1.946 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27402.49291.08371.08373.1816
N21.27401.22332.03702.03701.9701
C32.49291.22333.16703.16701.0944
H41.08372.03703.16701.88963.8181
H51.08372.03703.16701.88963.8181
H63.18161.97011.09443.81813.8181

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.