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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-131.372254
Energy at 298.15K-131.374674
HF Energy-131.069233
Nuclear repulsion energy60.372732
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/3-21G*
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' 3228 3060 0.34      
2 A' 3213 3045 5.66      
3 A' 2070 1962 294.51      
4 A' 1528 1449 6.55      
5 A' 1156 1096 8.72      
6 A' 774 734 568.09      
7 A' 572 543 176.70      
8 A' 486 461 20.80      
9 A" 3329 3156 4.02      
10 A" 1187 1126 2.86      
11 A" 973 922 11.89      
12 A" 383 363 5.07      

Unscaled Zero Point Vibrational Energy (zpe) 9449.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8957.7 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/3-21G*
ABC
7.15383 0.34089 0.33261

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.219 -1.191 0.000
N2 0.000 0.112 0.000
C3 -0.355 1.269 0.000
H4 0.289 -1.713 0.943
H5 0.289 -1.713 -0.943
H6 0.237 2.177 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.32062.52551.08021.08023.3683
N21.32061.21032.07382.07382.0795
C32.52551.21033.19253.19251.0846
H41.08022.07383.19251.88644.0030
H51.08022.07383.19251.88644.0030
H63.36832.07951.08464.00304.0030

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.490 N2 C1 H4 119.154
N2 C1 H5 119.154 N2 C3 H6 129.866
H4 C1 H5 121.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability