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 | -207.778548 |
Energy at 298.15K | -207.783490 |
HF Energy | -206.166942 |
Nuclear repulsion energy | 423.103499 |
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' | 1283 | 1218 | 301.08 | |||
2 | A' | 1162 | 1103 | 149.98 | |||
3 | A' | 885 | 840 | 344.52 | |||
4 | A' | 859 | 815 | 302.45 | |||
5 | A' | 744 | 706 | 123.61 | |||
6 | A' | 645 | 613 | 1.86 | |||
7 | A' | 603 | 572 | 0.12 | |||
8 | A' | 578 | 549 | 54.16 | |||
9 | A' | 568 | 539 | 0.95 | |||
10 | A' | 526 | 499 | 11.98 | |||
11 | A' | 397 | 377 | 1.57 | |||
12 | A' | 344 | 327 | 0.18 | |||
13 | A' | 314 | 298 | 1.74 | |||
14 | A' | 297 | 282 | 0.56 | |||
15 | A' | 202 | 192 | 0.88 | |||
16 | A" | 1280 | 1215 | 295.14 | |||
17 | A" | 886 | 841 | 344.68 | |||
18 | A" | 566 | 537 | 0.34 | |||
19 | A" | 526 | 500 | 11.95 | |||
20 | A" | 461 | 437 | 0.01 | |||
21 | A" | 398 | 378 | 1.79 | |||
22 | A" | 314 | 299 | 0.54 | |||
23 | A" | 213 | 202 | 0.73 | |||
24 | A" | 6 | 5 | 0.08 |
A | B | C |
---|---|---|
0.05773 | 0.03510 | 0.03508 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.162 | -0.622 | 0.000 |
C2 | -0.348 | 1.243 | 0.000 |
F3 | -1.677 | 1.357 | 0.000 |
F4 | 0.156 | 1.827 | 1.089 |
F5 | 0.156 | 1.827 | -1.089 |
F6 | -1.383 | -1.132 | 0.000 |
F7 | 0.156 | -0.647 | -1.629 |
F8 | 1.723 | -0.145 | 0.000 |
F9 | 0.156 | -0.647 | 1.629 |
F10 | 0.656 | -2.162 | 0.000 |
S1 | C2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.9333 | 2.7015 | 2.6801 | 2.6801 | 1.6263 | 1.6289 | 1.6325 | 1.6289 | 1.6171 | C2 | 1.9333 | 1.3341 | 1.3348 | 1.3348 | 2.5907 | 2.5456 | 2.4924 | 2.5456 | 3.5496 | F3 | 2.7015 | 1.3341 | 2.1837 | 2.1837 | 2.5066 | 3.1674 | 3.7166 | 3.1674 | 4.2221 | F4 | 2.6801 | 1.3348 | 2.1837 | 2.1786 | 3.5085 | 3.6754 | 2.7433 | 2.5321 | 4.1645 | F5 | 2.6801 | 1.3348 | 2.1837 | 2.1786 | 3.5085 | 2.5321 | 2.7433 | 3.6754 | 4.1645 | F6 | 1.6263 | 2.5907 | 2.5066 | 3.5085 | 3.5085 | 2.2928 | 3.2586 | 2.2928 | 2.2842 | F7 | 1.6289 | 2.5456 | 3.1674 | 3.6754 | 2.5321 | 2.2928 | 2.3148 | 3.2575 | 2.2794 | F8 | 1.6325 | 2.4924 | 3.7166 | 2.7433 | 2.7433 | 3.2586 | 2.3148 | 2.3148 | 2.2816 | F9 | 1.6289 | 2.5456 | 3.1674 | 2.5321 | 3.6754 | 2.2928 | 3.2575 | 2.3148 | 2.2794 | F10 | 1.6171 | 3.5496 | 4.2221 | 4.1645 | 4.1645 | 2.2842 | 2.2794 | 2.2816 | 2.2794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | F3 | 110.189 | S1 | C2 | F4 | 108.804 | |
S1 | C2 | F5 | 108.804 | C2 | S1 | D6 | 92.998 | |
C2 | S1 | D7 | 90.809 | C2 | S1 | F8 | 88.269 | |
C2 | S1 | F9 | 90.809 | C2 | S1 | F10 | 177.462 | |
F3 | C2 | F4 | 109.814 | F3 | C2 | F5 | 109.814 | |
F4 | C2 | F5 | 109.391 | D6 | S1 | D7 | 89.553 | |
D6 | S1 | F8 | 178.732 | D6 | S1 | F9 | 89.553 | |
D6 | S1 | F10 | 89.539 | D7 | S1 | F8 | 90.430 | |
D7 | S1 | F9 | 178.190 | D7 | S1 | F10 | 89.210 | |
F8 | S1 | F9 | 90.430 | F8 | S1 | F10 | 89.193 | |
F9 | S1 | F10 | 89.210 |