Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -153.132405 |
Energy at 298.15K | -153.132410 |
HF Energy | -152.952274 |
Nuclear repulsion energy | 23.908837 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1236 | 1180 | 123.41 |
B |
---|
1.07553 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -0.784 |
F2 | 0.000 | 0.000 | 0.610 |
N1 | F2 | |
---|---|---|
N1 | 1.3944 | F2 | 1.3944 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -153.051080 |
Energy at 298.15K | -153.051076 |
Nuclear repulsion energy | 24.069452 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1151 | 1099 | 75.63 |
B |
---|
1.09003 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -0.779 |
F2 | 0.000 | 0.000 | 0.606 |
N1 | F2 | |
---|---|---|
N1 | 1.3851 | F2 | 1.3851 |
Electronic state