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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/aug-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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-132.289618
Energy at 298.15K-132.292040
HF Energy-131.832953
Nuclear repulsion energy60.497882
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/aug-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' 3202 3103 6.16      
2 A' 3183 3085 0.77      
3 A' 2022 1960 452.13      
4 A' 1480 1434 4.40      
5 A' 1203 1166 8.47      
6 A' 766 743 604.55      
7 A' 595 577 136.64      
8 A' 481 466 58.66      
9 A" 3334 3232 0.09      
10 A" 1133 1098 8.15      
11 A" 950 921 11.19      
12 A" 368 357 4.73      

Unscaled Zero Point Vibrational Energy (zpe) 9358.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9070.3 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/aug-cc-pVDZ
ABC
6.55875 0.34516 0.33744

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.211 -1.181 0.000
N2 0.000 0.107 0.000
C3 -0.365 1.270 0.000
H4 0.283 -1.695 0.956
H5 0.283 -1.695 -0.956
H6 0.353 2.101 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.30522.51731.08841.08843.2850
N21.30521.21842.06012.06012.0250
C32.51731.21843.18213.18211.0983
H41.08842.06013.18211.91283.9158
H51.08842.06013.18211.91283.9158
H63.28502.02501.09833.91583.9158

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.912 N2 C1 H4 118.503
N2 C1 H5 118.503 N2 C3 H6 121.787
H4 C1 H5 122.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability