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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-132.274272
Energy at 298.15K-132.276776
HF Energy-131.829130
Nuclear repulsion energy60.655000
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/cc-pVDZ
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' 3205 3038 2.55      
2 A' 3121 2958 13.22      
3 A' 1995 1891 295.07      
4 A' 1522 1443 0.22      
5 A' 1242 1177 15.38      
6 A' 896 850 441.79      
7 A' 733 694 75.34      
8 A' 479 454 38.94      
9 A" 3325 3152 2.04      
10 A" 1158 1097 8.90      
11 A" 980 929 10.49      
12 A" 338 321 2.76      

Unscaled Zero Point Vibrational Energy (zpe) 9496.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9001.7 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 MP3/cc-pVDZ
ABC
6.28261 0.34849 0.34158

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.159 -1.174 0.000
N2 0.000 0.102 0.000
C3 -0.321 1.289 0.000
H4 0.228 -1.703 0.953
H5 0.228 -1.703 -0.953
H6 0.520 2.008 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28592.50921.09201.09203.2027
N21.28591.22962.05342.05341.9759
C32.50921.22963.18713.18711.1072
H41.09202.05343.18711.90633.8424
H51.09202.05343.18711.90633.8424
H63.20271.97591.10723.84243.8424

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.943 N2 C1 H4 119.211
N2 C1 H5 119.211 N2 C3 H6 115.373
H4 C1 H5 121.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability