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All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-93.768496
Energy at 298.15K-93.769800
HF Energy-93.419425
Nuclear repulsion energy27.842273
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-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 A1 3421 3293 0.60      
2 A1 1646 1584 47.11      
3 A1 1439 1385 24.46      
4 B1 716 689 161.20      
5 B2 3495 3364 14.65      
6 B2 1036 997 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5876.4 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5655.4 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 QCISD/aug-cc-pVTZ
ABC
11.40370 1.26313 1.13717

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.852
N2 0.000 0.000 0.446
H3 0.000 0.856 0.994
H4 0.000 -0.856 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29802.03442.0344
N21.29801.01641.0164
H32.03441.01641.7128
H42.03441.01641.7128

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 122.586 C1 N2 H4 122.586
H3 N2 H4 114.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability