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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: QCISD/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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-132.308277
Energy at 298.15K-132.310742
HF Energy-131.835280
Nuclear repulsion energy60.332502
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 QCISD/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' 3164 3065 1.58      
2 A' 3079 2983 17.60      
3 A' 1941 1880 208.79      
4 A' 1505 1458 1.14      
5 A' 1203 1166 13.41      
6 A' 940 911 374.70      
7 A' 751 727 70.83      
8 A' 456 442 29.43      
9 A" 3282 3180 1.89      
10 A" 1144 1109 10.58      
11 A" 947 917 9.77      
12 A" 311 302 5.11      

Unscaled Zero Point Vibrational Energy (zpe) 9362.5 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 9069.5 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 QCISD/aug-cc-pVDZ
ABC
6.27547 0.34436 0.33765

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.208 -1.173 0.000
N2 0.000 0.099 0.000
C3 -0.378 1.284 0.000
H4 0.295 -1.700 0.953
H5 0.295 -1.700 -0.953
H6 0.433 2.038 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28872.52531.09231.09233.2183
N21.28871.24342.05702.05701.9862
C32.52531.24343.20363.20361.1071
H41.09232.05703.20361.90533.8595
H51.09232.05703.20361.90533.8595
H63.21831.98621.10713.85953.8595

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.570 N2 C1 H4 119.290
N2 C1 H5 119.290 N2 C3 H6 115.218
H4 C1 H5 121.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability