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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-132.306355
Energy at 298.15K-132.308827
HF Energy-131.835457
Nuclear repulsion energy60.387244
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/aug-cc-pVDZ
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' 3167 3051 1.52      
2 A' 3081 2968 15.02      
3 A' 1943 1872 237.40      
4 A' 1508 1453 1.09      
5 A' 1210 1165 13.69      
6 A' 931 897 394.67      
7 A' 754 726 71.91      
8 A' 460 444 32.30      
9 A" 3285 3165 1.82      
10 A" 1147 1105 10.66      
11 A" 955 920 9.77      
12 A" 314 302 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 9377.0 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9033.8 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/aug-cc-pVDZ
ABC
6.27671 0.34504 0.33831

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.189 -1.175 0.000
N2 0.000 0.100 0.000
C3 -0.356 1.289 0.000
H4 0.268 -1.703 0.953
H5 0.268 -1.703 -0.953
H6 0.469 2.027 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28832.52291.09201.09203.2142
N21.28831.24112.05632.05631.9837
C32.52291.24113.20093.20091.1071
H41.09202.05633.20091.90513.8551
H51.09202.05633.20091.90513.8551
H63.21421.98371.10713.85513.8551

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.749 N2 C1 H4 119.277
N2 C1 H5 119.277 N2 C3 H6 115.180
H4 C1 H5 121.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability