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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-132.281210
Energy at 298.15K-132.283719
HF Energy-131.829238
Nuclear repulsion energy60.697738
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=FULL/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' 3211 3019 2.68      
2 A' 3128 2942 12.44      
3 A' 2001 1881 298.57      
4 A' 1524 1433 0.22      
5 A' 1244 1170 15.38      
6 A' 896 842 443.78      
7 A' 734 690 75.53      
8 A' 481 452 39.68      
9 A" 3331 3132 1.95      
10 A" 1159 1090 8.79      
11 A" 981 922 10.53      
12 A" 341 320 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 9514.9 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8946.9 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 MP3=FULL/cc-pVDZ
ABC
6.29954 0.34893 0.34200

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.153 -1.174 0.000
N2 0.000 0.102 0.000
C3 -0.314 1.289 0.000
H4 0.219 -1.703 0.952
H5 0.219 -1.703 -0.952
H6 0.530 2.005 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28512.50761.09111.09113.2014
N21.28511.22852.05212.05211.9755
C32.50761.22853.18503.18501.1060
H41.09112.05213.18501.90463.8406
H51.09112.05213.18501.90463.8406
H63.20141.97551.10603.84063.8406

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.023 N2 C1 H4 119.216
N2 C1 H5 119.216 N2 C3 H6 115.498
H4 C1 H5 121.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability