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All results from a given calculation for N3 (azide radical)

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 D*H 2Πg
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-163.749352
Energy at 298.15K-163.750457
HF Energy-163.268240
Nuclear repulsion energy54.298108
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 Σg 1337 1296 0.00      
2 Σu 1654 1602 295.43      
3 Πu 560 542 1.31      
3 Πu 443 430 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 1997.1 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1934.6 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
B
0.42232

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
N2 0.000 0.000 1.194
N3 0.000 0.000 -1.194

Atom - Atom Distances (Å)
  N1 N2 N3
N11.19391.1939
N21.19392.3877
N31.19392.3877

picture of azide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability