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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-132.387142
Energy at 298.15K-132.389632
HF Energy-131.861573
Nuclear repulsion energy61.076464
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/TZVP
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' 3193 3026 1.96      
2 A' 3117 2953 17.20      
3 A' 1978 1875 247.58      
4 A' 1540 1460 1.40      
5 A' 1230 1165 15.13      
6 A' 923 875 442.20      
7 A' 731 693 77.42      
8 A' 465 440 25.64      
9 A" 3306 3132 2.66      
10 A" 1171 1109 9.12      
11 A" 979 927 7.90      
12 A" 329 312 5.54      

Unscaled Zero Point Vibrational Energy (zpe) 9481.0 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8983.3 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/TZVP
ABC
6.46613 0.35280 0.34588

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.284 -1.143 0.000
N2 0.000 0.102 0.000
C3 -0.465 1.235 0.000
H4 0.410 -1.657 0.940
H5 0.410 -1.657 -0.940
H6 0.264 2.049 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27602.49271.07921.07923.1912
N21.27601.22512.03612.03611.9649
C32.49271.22513.16483.16481.0919
H41.07922.03613.16481.88013.8262
H51.07922.03613.16481.88013.8262
H63.19121.96491.09193.82623.8262

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 170.571 N2 C1 H4 119.416
N2 C1 H5 119.416 N2 C3 H6 115.876
H4 C1 H5 121.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability