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 | -711.982345 |
Energy at 298.15K | |
HF Energy | -710.371466 |
Nuclear repulsion energy | 510.762384 |
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' | 1852 | 1760 | 158.03 | |||
2 | A' | 1444 | 1372 | 230.72 | |||
3 | A' | 1371 | 1303 | 233.12 | |||
4 | A' | 1254 | 1192 | 139.77 | |||
5 | A' | 1236 | 1175 | 198.17 | |||
6 | A' | 1056 | 1003 | 287.42 | |||
7 | A' | 777 | 739 | 14.71 | |||
8 | A' | 664 | 631 | 13.86 | |||
9 | A' | 612 | 581 | 0.48 | |||
10 | A' | 519 | 494 | 3.72 | |||
11 | A' | 376 | 357 | 0.61 | |||
12 | A' | 369 | 350 | 0.99 | |||
13 | A' | 260 | 247 | 1.26 | |||
14 | A' | 181 | 172 | 1.68 | |||
15 | A" | 1218 | 1157 | 316.98 | |||
16 | A" | 667 | 634 | 3.23 | |||
17 | A" | 581 | 552 | 0.88 | |||
18 | A" | 476 | 452 | 3.29 | |||
19 | A" | 251 | 239 | 1.04 | |||
20 | A" | 128 | 122 | 0.32 | |||
21 | A" | 38 | 36 | 0.00 |
A | B | C |
---|---|---|
0.08488 | 0.04187 | 0.03288 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.023 | 1.422 | 0.000 |
C2 | -0.501 | 0.175 | 0.000 |
C3 | 0.282 | -1.098 | 0.000 |
F4 | -0.806 | 2.472 | 0.000 |
F5 | 1.245 | 1.746 | 0.000 |
F6 | -1.828 | -0.016 | 0.000 |
F7 | 1.597 | -0.873 | 0.000 |
F8 | -0.023 | -1.831 | 1.079 |
F9 | -0.023 | -1.831 | -1.079 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | F8 | F9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3354 | 2.5385 | 1.3102 | 1.3085 | 2.3077 | 2.8093 | 3.4267 | 3.4267 | C2 | 1.3354 | 1.4949 | 2.3171 | 2.3489 | 1.3408 | 2.3456 | 2.3271 | 2.3271 | C3 | 2.5385 | 1.4949 | 3.7325 | 3.0032 | 2.3718 | 1.3342 | 1.3392 | 1.3392 | F4 | 1.3102 | 2.3171 | 3.7325 | 2.1756 | 2.6893 | 4.1192 | 4.5044 | 4.5044 | F5 | 1.3085 | 2.3489 | 3.0032 | 2.1756 | 3.5423 | 2.6433 | 3.9453 | 3.9453 | F6 | 2.3077 | 1.3408 | 2.3718 | 2.6893 | 3.5423 | 3.5311 | 2.7781 | 2.7781 | F7 | 2.8093 | 2.3456 | 1.3342 | 4.1192 | 2.6433 | 3.5311 | 2.1690 | 2.1690 | F8 | 3.4267 | 2.3271 | 1.3392 | 4.5044 | 3.9453 | 2.7781 | 2.1690 | 2.1582 | F9 | 3.4267 | 2.3271 | 1.3392 | 4.5044 | 3.9453 | 2.7781 | 2.1690 | 2.1582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 127.424 | C1 | C2 | F6 | 119.158 | |
C2 | C1 | F4 | 122.287 | C2 | C1 | F5 | 125.346 | |
C2 | C3 | F7 | 111.884 | C2 | C3 | F8 | 110.273 | |
C2 | C3 | F9 | 110.273 | C3 | C2 | F6 | 113.418 | |
F4 | C1 | F5 | 112.366 | F7 | C3 | F8 | 108.452 | |
F7 | C3 | F9 | 108.452 | F8 | C3 | F8 | 0.000 |