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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Vibrations > Frequencies > Animated vibrations | |
| mode index | mode number | symmetry | frequency cm-1 | IR Intensity | reduced mass | description |
|---|---|---|---|---|---|---|
| 1 | 1 | A1 | 1141 | 13.6009 | description | |
| 2 | 2 | A1 | 674 | 18.1978 | description | |
| 3 | 3 | A1 | 460 | 25.6054 | description | |
| 4 | 4 | A1 | 262 | 27.3381 | description | |
| 5 | 5 | A2 | 324 | 21.2035 | description | |
| 6 | 6 | B1 | 923 | 12.7309 | description | |
| 7 | 7 | B1 | 440 | 25.609 | description | |
| 8 | 8 | B2 | 1211 | 13.3989 | description | |
| 9 | 9 | B2 | 439 | 18.5531 | description |
| atom index | Atom type | x | y | z |
|---|---|---|---|---|
| 1 | 6 | 0.00000 | 0.00000 | 0.34056 |
| 2 | 9 | 0.00000 | 1.07643 | 1.12206 |
| 3 | 9 | 0.00000 | -1.07643 | 1.12206 |
| 4 | 17 | 1.46119 | 0.00000 | -0.65413 |
| 5 | 17 | -1.46119 | 0.00000 | -0.65413 |
| mode index | mode number | frequency | atom index | evx | evy | evz |
|---|---|---|---|---|---|---|
| 1 | 1 | 1140.505 | C1 | 0.00 | 0.00 | 0.88 |
| 1 | 1 | 1140.505 | F2 | 0.00 | -0.23 | -0.24 |
| 1 | 1 | 1140.505 | F3 | 0.00 | 0.23 | -0.24 |
| 1 | 1 | 1140.505 | Cl4 | 0.01 | 0.00 | -0.02 |
| 1 | 1 | 1140.505 | Cl5 | -0.01 | 0.00 | -0.02 |
| 2 | 2 | 674.2329 | C1 | 0.00 | 0.00 | 0.52 |
| 2 | 2 | 674.2329 | F2 | 0.00 | 0.57 | 0.08 |
| 2 | 2 | 674.2329 | F3 | 0.00 | -0.57 | 0.08 |
| 2 | 2 | 674.2329 | Cl4 | 0.13 | 0.00 | -0.13 |
| 2 | 2 | 674.2329 | Cl5 | -0.13 | 0.00 | -0.13 |
| 3 | 3 | 460.3921 | C1 | 0.00 | 0.00 | 0.03 |
| 3 | 3 | 460.3921 | F2 | 0.00 | -0.33 | 0.43 |
| 3 | 3 | 460.3921 | F3 | 0.00 | 0.33 | 0.43 |
| 3 | 3 | 460.3921 | Cl4 | 0.39 | 0.00 | -0.24 |
| 3 | 3 | 460.3921 | Cl5 | -0.39 | 0.00 | -0.24 |
| 4 | 4 | 262.2021 | C1 | 0.00 | 0.00 | -0.30 |
| 4 | 4 | 262.2021 | F2 | 0.00 | 0.08 | -0.41 |
| 4 | 4 | 262.2021 | F3 | 0.00 | -0.08 | -0.41 |
| 4 | 4 | 262.2021 | Cl4 | 0.45 | 0.00 | 0.27 |
| 4 | 4 | 262.2021 | Cl5 | -0.45 | 0.00 | 0.27 |
| 5 | 5 | 323.739 | C1 | 0.00 | 0.00 | 0.00 |
| 5 | 5 | 323.739 | F2 | 0.66 | 0.00 | 0.00 |
| 5 | 5 | 323.739 | F3 | -0.66 | 0.00 | 0.00 |
| 5 | 5 | 323.739 | Cl4 | 0.00 | 0.26 | 0.00 |
| 5 | 5 | 323.739 | Cl5 | 0.00 | -0.26 | 0.00 |
| 6 | 6 | 922.8097 | C1 | 0.97 | 0.00 | 0.00 |
| 6 | 6 | 922.8097 | F2 | -0.12 | 0.00 | 0.00 |
| 6 | 6 | 922.8097 | F3 | -0.12 | 0.00 | 0.00 |
| 6 | 6 | 922.8097 | Cl4 | -0.10 | 0.00 | 0.03 |
| 6 | 6 | 922.8097 | Cl5 | -0.10 | 0.00 | -0.03 |
| 7 | 7 | 440.3482 | C1 | -0.04 | 0.00 | 0.00 |
| 7 | 7 | 440.3482 | F2 | 0.54 | 0.00 | 0.00 |
| 7 | 7 | 440.3482 | F3 | 0.54 | 0.00 | 0.00 |
| 7 | 7 | 440.3482 | Cl4 | -0.29 | 0.00 | 0.35 |
| 7 | 7 | 440.3482 | Cl5 | -0.29 | 0.00 | -0.35 |
| 8 | 8 | 1211.379 | C1 | 0.00 | 0.89 | 0.00 |
| 8 | 8 | 1211.379 | F2 | 0.00 | -0.26 | -0.17 |
| 8 | 8 | 1211.379 | F3 | 0.00 | -0.26 | 0.17 |
| 8 | 8 | 1211.379 | Cl4 | 0.00 | -0.01 | 0.00 |
| 8 | 8 | 1211.379 | Cl5 | 0.00 | -0.01 | 0.00 |
| 9 | 9 | 439.058 | C1 | 0.00 | 0.52 | 0.00 |
| 9 | 9 | 439.058 | F2 | 0.00 | 0.22 | 0.52 |
| 9 | 9 | 439.058 | F3 | 0.00 | 0.22 | -0.52 |
| 9 | 9 | 439.058 | Cl4 | 0.00 | -0.21 | 0.00 |
| 9 | 9 | 439.058 | Cl5 | 0.00 | -0.21 | 0.00 |