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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-132.278752
Energy at 298.15K-132.281204
HF Energy-131.825689
Nuclear repulsion energy60.886575
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 MP2=FULL/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' 3257 3059 6.54      
2 A' 3245 3048 0.53      
3 A' 2066 1940 450.39      
4 A' 1523 1430 4.20      
5 A' 1224 1150 10.11      
6 A' 785 737 619.12      
7 A' 599 562 166.24      
8 A' 487 458 59.37      
9 A" 3384 3178 0.29      
10 A" 1159 1089 6.51      
11 A" 974 914 12.16      
12 A" 387 364 5.09      

Unscaled Zero Point Vibrational Energy (zpe) 9544.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8964.4 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 MP2=FULL/6-31+G**
ABC
6.73631 0.34893 0.34123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.182 -1.179 0.000
N2 0.000 0.106 0.000
C3 -0.328 1.273 0.000
H4 0.238 -1.693 0.944
H5 0.238 -1.693 -0.944
H6 0.402 2.075 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29742.50451.07681.07683.2613
N21.29741.21272.04592.04592.0099
C32.50451.21273.16453.16451.0846
H41.07682.04593.16451.88823.8885
H51.07682.04593.16451.88823.8885
H63.26132.00991.08463.88853.8885

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.353 N2 C1 H4 118.730
N2 C1 H5 118.730 N2 C3 H6 121.970
H4 C1 H5 122.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability