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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-132.323641
Energy at 298.15K-132.326138
HF Energy-131.861689
Nuclear repulsion energy61.266235
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 MP3/TZVP
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' 3223 3014 2.68      
2 A' 3147 2943 8.31      
3 A' 1993 1864 345.40      
4 A' 1550 1450 1.49      
5 A' 1254 1173 15.07      
6 A' 884 826 518.34      
7 A' 714 668 83.49      
8 A' 473 442 33.40      
9 A" 3337 3121 2.31      
10 A" 1177 1101 9.52      
11 A" 995 930 8.25      
12 A" 339 317 5.21      

Unscaled Zero Point Vibrational Energy (zpe) 9542.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8924.2 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 MP3/TZVP
ABC
6.48902 0.35511 0.34805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.259 -1.146 0.000
N2 0.000 0.104 0.000
C3 -0.436 1.239 0.000
H4 0.376 -1.660 0.940
H5 0.376 -1.660 -0.940
H6 0.306 2.039 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27622.48411.07781.07783.1853
N21.27621.21602.03382.03381.9594
C32.48411.21603.15403.15401.0909
H41.07782.03383.15401.87983.8175
H51.07782.03383.15401.87983.8175
H63.18531.95941.09093.81753.8175

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.731 N2 C1 H4 119.295
N2 C1 H5 119.295 N2 C3 H6 116.184
H4 C1 H5 121.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability