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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-22.516296
Energy at 298.15K-22.518626
HF Energy-22.220004
Nuclear repulsion energy31.908547
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/CEP-121G
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' 3118 3043 2.48      
2 A' 3102 3027 2.20      
3 A' 1950 1904 415.13      
4 A' 1482 1447 9.70      
5 A' 1127 1100 13.26      
6 A' 748 730 734.53      
7 A' 533 520 249.84      
8 A' 446 435 6.60      
9 A" 3260 3182 7.08      
10 A" 1159 1131 5.93      
11 A" 941 918 14.32      
12 A" 357 349 8.05      

Unscaled Zero Point Vibrational Energy (zpe) 9111.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8892.4 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/CEP-121G
ABC
6.75478 0.33267 0.32508

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.338 -1.179 0.000
N2 0.000 0.115 0.000
C3 -0.496 1.243 0.000
H4 0.446 -1.690 0.955
H5 0.446 -1.690 -0.955
H6 0.057 2.193 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.33792.56151.08831.08833.3836
N21.33791.23172.09012.09012.0781
C32.56151.23173.22453.22451.0991
H41.08832.09013.22451.91044.0168
H51.08832.09013.22451.91044.0168
H63.38362.07811.09914.01684.0168

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.882 N2 C1 H4 118.600
N2 C1 H5 118.600 N2 C3 H6 126.057
H4 C1 H5 122.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability