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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-132.257350
Energy at 298.15K-132.259781
HF Energy-131.826410
Nuclear repulsion energy60.513162
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/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' 3207 3054 6.51      
2 A' 3185 3033 0.63      
3 A' 2047 1949 374.45      
4 A' 1482 1412 2.23      
5 A' 1213 1156 11.12      
6 A' 788 751 554.26      
7 A' 587 559 118.61      
8 A' 487 464 46.70      
9 A" 3338 3180 0.33      
10 A" 1134 1080 6.25      
11 A" 960 915 11.40      
12 A" 372 354 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 9399.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8952.9 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/cc-pVDZ
ABC
6.49236 0.34579 0.33815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.223 -1.176 0.000
N2 0.000 0.107 0.000
C3 -0.381 1.265 0.000
H4 0.305 -1.692 0.958
H5 0.305 -1.692 -0.958
H6 0.340 2.098 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.30192.51471.09121.09123.2752
N21.30191.21962.06092.06092.0194
C32.51471.21963.18373.18371.1014
H41.09122.06093.18371.91543.9091
H51.09122.06093.18371.91543.9091
H63.27522.01941.10143.90913.9091

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.640 N2 C1 H4 118.639
N2 C1 H5 118.639 N2 C3 H6 120.843
H4 C1 H5 122.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability