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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-132.432255
Energy at 298.15K-132.434744
HF Energy-131.864901
Nuclear repulsion energy61.329050
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/cc-pVTZ
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' 3232 3068 1.58      
2 A' 3224 3061 8.41      
3 A' 2084 1979 424.10      
4 A' 1509 1432 5.02      
5 A' 1224 1162 7.31      
6 A' 772 733 582.80      
7 A' 622 591 116.40      
8 A' 506 481 67.95      
9 A" 3334 3165 0.02      
10 A" 1154 1096 5.68      
11 A" 968 919 11.78      
12 A" 390 370 3.42      

Unscaled Zero Point Vibrational Energy (zpe) 9509.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9028.2 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 MP2=FULL/cc-pVTZ
ABC
6.87443 0.35408 0.34590

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.147 -1.176 0.000
N2 0.000 0.105 0.000
C3 -0.285 1.271 0.000
H4 0.195 -1.687 0.942
H5 0.195 -1.687 -0.942
H6 0.442 2.067 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28962.48421.07291.07293.2562
N21.28961.19952.03432.03432.0106
C32.48421.19953.14093.14091.0784
H41.07292.03433.14091.88423.8782
H51.07292.03433.14091.88423.8782
H63.25622.01061.07843.87823.8782

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.773 N2 C1 H4 118.584
N2 C1 H5 118.584 N2 C3 H6 123.850
H4 C1 H5 122.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability