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: CID/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 CID/Def2TZVPP
 hartrees
Energy at 0K-132.342178
Energy at 298.15K-132.344781
HF Energy-131.873576
Nuclear repulsion energy61.634892
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 CID/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' 3248 3248 2.32      
2 A' 3187 3187 4.62      
3 A' 2018 2018 335.11      
4 A' 1582 1582 0.88      
5 A' 1276 1276 16.72      
6 A' 944 944 456.64      
7 A' 853 853 72.89      
8 A' 505 505 45.25      
9 A" 3360 3360 1.51      
10 A" 1205 1205 9.63      
11 A" 1023 1023 10.20      
12 A" 349 349 3.70      

Unscaled Zero Point Vibrational Energy (zpe) 9774.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9774.6 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 CID/Def2TZVPP
ABC
6.54110 0.35944 0.35233

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 -1.164 0.000
N2 0.000 0.097 0.000
C3 -0.174 1.298 0.000
H4 0.050 -1.692 0.935
H5 0.050 -1.692 -0.935
H6 0.727 1.903 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.26182.47181.07351.07353.1446
N21.26181.21412.01892.01891.9473
C32.47181.21413.14103.14101.0854
H41.07352.01893.14101.86983.7759
H51.07352.01893.14101.86983.7759
H63.14461.94731.08543.77593.7759

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 173.397 N2 C1 H4 119.438
N2 C1 H5 119.438 N2 C3 H6 115.629
H4 C1 H5 121.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability