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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-132.377034
Energy at 298.15K-132.379535
HF Energy-131.861765
Nuclear repulsion energy61.311779
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/TZVP
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' 3223 3009 2.79      
2 A' 3149 2940 7.43      
3 A' 1998 1866 350.90      
4 A' 1552 1449 1.55      
5 A' 1255 1172 15.02      
6 A' 881 823 522.48      
7 A' 716 669 85.96      
8 A' 474 442 33.56      
9 A" 3337 3116 2.20      
10 A" 1178 1100 9.27      
11 A" 996 930 8.37      
12 A" 341 319 5.01      

Unscaled Zero Point Vibrational Energy (zpe) 9550.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8917.2 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/TZVP
ABC
6.50980 0.35557 0.34847

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.243 -1.149 0.000
N2 0.000 0.103 0.000
C3 -0.415 1.245 0.000
H4 0.350 -1.665 0.939
H5 0.350 -1.665 -0.939
H6 0.337 2.034 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27542.48241.07711.07713.1839
N21.27541.21472.03272.03271.9596
C32.48241.21473.15203.15201.0899
H41.07712.03273.15201.87833.8163
H51.07712.03273.15201.87833.8163
H63.18391.95961.08993.81633.8163

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.976 N2 C1 H4 119.309
N2 C1 H5 119.309 N2 C3 H6 116.380
H4 C1 H5 121.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability