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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-132.385871
Energy at 298.15K-132.388320
HF Energy-131.863738
Nuclear repulsion energy61.142560
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 MP2/6-311+G(3df,2p)
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' 3204 3023 2.14      
2 A' 3199 3018 9.39      
3 A' 2058 1942 466.52      
4 A' 1488 1404 5.47      
5 A' 1213 1144 6.52      
6 A' 761 718 607.51      
7 A' 592 558 127.83      
8 A' 498 470 73.50      
9 A" 3326 3138 0.01      
10 A" 1143 1079 6.71      
11 A" 960 905 11.85      
12 A" 386 364 4.36      

Unscaled Zero Point Vibrational Energy (zpe) 9413.8 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 8881.0 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 MP2/6-311+G(3df,2p)
ABC
6.78891 0.35217 0.34406

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.152 -1.178 0.000
N2 0.000 0.106 0.000
C3 -0.291 1.273 0.000
H4 0.198 -1.691 0.947
H5 0.198 -1.691 -0.947
H6 0.441 2.073 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29332.49081.07761.07763.2642
N21.29331.20252.04102.04102.0158
C32.49081.20253.14983.14981.0849
H41.07762.04103.14981.89313.8891
H51.07762.04103.14981.89313.8891
H63.26422.01581.08493.88913.8891

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.718 N2 C1 H4 118.539
N2 C1 H5 118.539 N2 C3 H6 123.511
H4 C1 H5 122.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability