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III.D.1.a. |
All results from a given calculation for BrNO (Nitrosyl bromide)
using model chemistry: QCISD/aug-cc-pVTZ
States and conformations
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
Energy calculated at QCISD/aug-cc-pVTZ
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees | |
---|---|
Energy at 0K | -2702.407852 |
Energy at 298.15K | |
HF Energy | -2701.718970 |
Nuclear repulsion energy | 141.165999 |
Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
Unscaled Zero Point Vibrational Energy (zpe) 1344.6 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1294.0 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.
Mode Number | Symmetry | Frequency (cm-1) | Scaled Frequency (cm-1) | IR Intensities (km mol-1) |
---|---|---|---|---|
1 | A' | 1822 | 1753 | 801.71 |
2 | A' | 579 | 557 | 92.17 |
3 | A' | 289 | 278 | 56.36 |
Unscaled Zero Point Vibrational Energy (zpe) 1344.6 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1294.0 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
See section I.F.4 to change rotational constant units
A | B | C |
---|---|---|
2.84387 | 0.12911 | 0.12350 |
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ
More geometry information
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.482 | -1.322 | 0.000 |
Br2 | 0.000 | 0.725 | 0.000 |
O3 | -0.422 | -2.014 | 0.000 |
Atom - Atom Distances (Å)
N1 | Br2 | O3 | |
---|---|---|---|
N1 | 2.1023 | 1.1388 | Br2 | 2.1023 | 2.7709 | O3 | 1.1388 | 2.7709 |

More geometry information
Calculated Bond Angles
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | O3 | 114.188 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability