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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -450.936979 |
Energy at 298.15K | -450.939507 |
HF Energy | -449.658976 |
Nuclear repulsion energy | 253.918040 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3041 | 2839 | 37.54 | |||
2 | A' | 1897 | 1771 | 64.01 | |||
3 | A' | 1445 | 1349 | 49.92 | |||
4 | A' | 1383 | 1291 | 152.13 | |||
5 | A' | 1275 | 1190 | 197.60 | |||
6 | A' | 879 | 820 | 32.93 | |||
7 | A' | 731 | 683 | 38.67 | |||
8 | A' | 548 | 511 | 16.57 | |||
9 | A' | 447 | 417 | 3.98 | |||
10 | A' | 261 | 244 | 6.03 | |||
11 | A" | 1267 | 1183 | 293.86 | |||
12 | A" | 1008 | 941 | 7.35 | |||
13 | A" | 551 | 514 | 1.87 | |||
14 | A" | 324 | 303 | 0.97 | |||
15 | A" | 74 | 70 | 13.56 |
A | B | C |
---|---|---|
0.18496 | 0.10038 | 0.09860 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.361 | 0.000 |
C2 | 0.499 | -1.096 | 0.000 |
O3 | -0.255 | -2.021 | 0.000 |
F4 | -1.293 | 0.456 | 0.000 |
F5 | 0.499 | 0.981 | 1.077 |
F6 | 0.499 | 0.981 | -1.077 |
H7 | 1.593 | -1.197 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5337 | 2.3978 | 1.3160 | 1.3321 | 1.3321 | 2.2146 | C2 | 1.5337 | 1.1933 | 2.3710 | 2.3397 | 2.3397 | 1.0990 | O3 | 2.3978 | 1.1933 | 2.6866 | 3.2776 | 3.2776 | 2.0232 | F4 | 1.3160 | 2.3710 | 2.6866 | 2.1557 | 2.1557 | 3.3265 | F5 | 1.3321 | 2.3397 | 3.2776 | 2.1557 | 2.1535 | 2.6650 | F6 | 1.3321 | 2.3397 | 3.2776 | 2.1557 | 2.1535 | 2.6650 | H7 | 2.2146 | 1.0990 | 2.0232 | 3.3265 | 2.6650 | 2.6650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 122.622 | C1 | C2 | H7 | 113.508 | |
C2 | C1 | F4 | 112.390 | C2 | C1 | F5 | 109.254 | |
C2 | C1 | F6 | 109.254 | O3 | C2 | H7 | 123.870 | |
F4 | C1 | F5 | 108.991 | F4 | C1 | F6 | 108.991 | |
F5 | C1 | F6 | 107.857 |