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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-130.317329
Energy at 298.15K-130.319520
HF Energy-130.119874
Nuclear repulsion energy59.489680
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/STO-3G
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' 3442 3059 63.73      
2 A' 3370 2995 0.73      
3 A' 2111 1876 156.79      
4 A' 1593 1416 1.28      
5 A' 1232 1095 11.53      
6 A' 824 732 507.35      
7 A' 542 481 60.86      
8 A' 431 383 27.34      
9 A" 3625 3223 0.67      
10 A" 1212 1077 8.37      
11 A" 1033 918 0.73      
12 A" 375 333 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 9893.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8794.1 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/STO-3G
ABC
6.22212 0.33399 0.32753

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.559 -1.082 0.000
N2 0.000 0.126 0.000
C3 -0.771 1.101 0.000
H4 0.799 -1.558 0.959
H5 0.799 -1.558 -0.959
H6 -0.329 2.127 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.33082.55591.09681.09683.3300
N21.33081.24282.09572.09572.0285
C32.55591.24283.23283.23281.1173
H41.09682.09573.23281.91733.9715
H51.09682.09573.23281.91733.9715
H63.33002.02851.11733.97153.9715

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 166.525 N2 C1 H4 119.054
N2 C1 H5 119.054 N2 C3 H6 118.421
H4 C1 H5 121.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability