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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD=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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-132.450915
Energy at 298.15K-132.453474
HF Energy-131.867913
Nuclear repulsion energy61.343085
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 CCSD=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' 3203 3037 2.60      
2 A' 3144 2981 8.09      
3 A' 2006 1902 272.19      
4 A' 1546 1465 1.65      
5 A' 1241 1177 14.37      
6 A' 926 878 432.07      
7 A' 792 751 74.33      
8 A' 493 467 36.06      
9 A" 3298 3127 1.32      
10 A" 1178 1117 7.98      
11 A" 983 932 10.62      
12 A" 344 326 3.53      

Unscaled Zero Point Vibrational Energy (zpe) 9576.5 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 9079.5 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 CCSD=FULL/cc-pVTZ
ABC
6.58554 0.35547 0.34826

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.104 -1.169 0.000
N2 0.000 0.098 0.000
C3 -0.251 1.290 0.000
H4 0.145 -1.693 0.937
H5 0.145 -1.693 -0.937
H6 0.593 1.972 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27142.48481.07451.07453.1791
N21.27141.21822.02672.02671.9655
C32.48481.21823.15203.15201.0843
H41.07452.02673.15201.87443.8096
H51.07452.02673.15201.87443.8096
H63.17911.96551.08433.80963.8096

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.804 N2 C1 H4 119.283
N2 C1 H5 119.283 N2 C3 H6 117.096
H4 C1 H5 121.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability