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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B2PLYP=FULLultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-131.744888
Energy at 298.15K 
HF Energy-131.638370
Nuclear repulsion energy60.621250
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 B2PLYP=FULLultrafine/3-21G
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' 3193 3193 2.92      
2 A' 3144 3144 7.71      
3 A' 2006 2006 187.21      
4 A' 1527 1527 5.70      
5 A' 1192 1192 5.03      
6 A' 855 855 440.34      
7 A' 705 705 125.88      
8 A' 486 486 20.78      
9 A" 3299 3299 5.44      
10 A" 1176 1176 3.91      
11 A" 973 973 9.63      
12 A" 360 360 6.13      

Unscaled Zero Point Vibrational Energy (zpe) 9457.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9457.9 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 B2PLYP=FULLultrafine/3-21G
ABC
6.88520 0.34517 0.33763

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.196 -1.178 0.000
N2 0.000 0.103 0.000
C3 -0.345 1.276 0.000
H4 0.270 -1.710 0.937
H5 0.270 -1.710 -0.937
H6 0.353 2.113 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29632.51311.07981.07983.2952
N21.29631.22252.05852.05852.0407
C32.51311.22253.18923.18921.0895
H41.07982.05853.18921.87413.9369
H51.07982.05853.18921.87413.9369
H63.29522.04071.08953.93693.9369

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.312 N2 C1 H4 119.798
N2 C1 H5 119.798 N2 C3 H6 123.829
H4 C1 H5 120.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability