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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-132.572648
Energy at 298.15K-132.575135
HF Energy-132.407184
Nuclear repulsion energy60.995156
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/6-311G*
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' 3172 3172 1.15      
2 A' 3127 3127 9.71      
3 A' 2008 2008 237.57      
4 A' 1509 1509 3.74      
5 A' 1223 1223 10.18      
6 A' 910 910 411.34      
7 A' 664 664 98.96      
8 A' 486 486 26.13      
9 A" 3284 3284 3.35      
10 A" 1160 1160 5.47      
11 A" 969 969 11.30      
12 A" 353 353 3.98      

Unscaled Zero Point Vibrational Energy (zpe) 9432.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9432.6 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/6-311G*
ABC
6.57955 0.35121 0.34390

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.139 -1.174 0.000
N2 0.000 0.101 0.000
C3 -0.289 1.286 0.000
H4 0.192 -1.701 0.943
H5 0.192 -1.701 -0.943
H6 0.517 2.022 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28332.49711.08111.08113.2190
N21.28331.21912.04312.04311.9892
C32.49711.21913.16873.16871.0914
H41.08112.04313.16871.88533.8545
H51.08112.04313.16871.88533.8545
H63.21901.98921.09143.85453.8545

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.502 N2 C1 H4 119.312
N2 C1 H5 119.312 N2 C3 H6 118.736
H4 C1 H5 121.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability