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 | -1233.502399 |
Energy at 298.15K | -1233.507796 |
HF Energy | -1231.113067 |
Nuclear repulsion energy | 915.010516 |
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' | 1294 | 1229 | 287.21 | |||
2 | A' | 1197 | 1137 | 112.12 | |||
3 | A' | 924 | 877 | 324.88 | |||
4 | A' | 901 | 855 | 349.95 | |||
5 | A' | 766 | 728 | 74.35 | |||
6 | A' | 694 | 659 | 9.40 | |||
7 | A' | 636 | 603 | 0.12 | |||
8 | A' | 613 | 582 | 58.83 | |||
9 | A' | 592 | 562 | 3.02 | |||
10 | A' | 558 | 530 | 9.91 | |||
11 | A' | 422 | 401 | 1.72 | |||
12 | A' | 365 | 346 | 0.07 | |||
13 | A' | 326 | 310 | 0.72 | |||
14 | A' | 309 | 294 | 0.34 | |||
15 | A' | 214 | 203 | 0.71 | |||
16 | A" | 1289 | 1224 | 281.24 | |||
17 | A" | 924 | 877 | 324.77 | |||
18 | A" | 591 | 561 | 3.83 | |||
19 | A" | 557 | 529 | 9.08 | |||
20 | A" | 493 | 469 | 0.02 | |||
21 | A" | 423 | 402 | 1.93 | |||
22 | A" | 329 | 312 | 0.30 | |||
23 | A" | 227 | 215 | 0.59 | |||
24 | A" | 7 | 7 | 0.06 |
A | B | C |
---|---|---|
0.06024 | 0.03640 | 0.03638 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.161 | -0.618 | 0.000 |
C2 | -0.343 | 1.215 | 0.000 |
F3 | -1.656 | 1.337 | 0.000 |
F4 | 0.154 | 1.799 | 1.075 |
F5 | 0.154 | 1.799 | -1.075 |
F6 | -1.345 | -1.115 | 0.000 |
F7 | 0.154 | -0.637 | -1.589 |
F8 | 1.680 | -0.141 | 0.000 |
F9 | 0.154 | -0.637 | 1.589 |
F10 | 0.648 | -2.115 | 0.000 |
S1 | C2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.9012 | 2.6692 | 2.6450 | 2.6450 | 1.5863 | 1.5890 | 1.5926 | 1.5890 | 1.5740 | C2 | 1.9012 | 1.3189 | 1.3199 | 1.3199 | 2.5366 | 2.4905 | 2.4356 | 2.4905 | 3.4742 | F3 | 2.6692 | 1.3189 | 2.1549 | 2.1549 | 2.4717 | 3.1143 | 3.6492 | 3.1143 | 4.1502 | F4 | 2.6450 | 1.3199 | 2.1549 | 2.1491 | 3.4486 | 3.6095 | 2.6921 | 2.4899 | 4.0884 | F5 | 2.6450 | 1.3199 | 2.1549 | 2.1491 | 3.4486 | 2.4899 | 2.6921 | 3.6095 | 4.0884 | F6 | 1.5863 | 2.5366 | 2.4717 | 3.4486 | 3.4486 | 2.2361 | 3.1788 | 2.2361 | 2.2301 | F7 | 1.5890 | 2.4905 | 3.1143 | 3.6095 | 2.4899 | 2.2361 | 2.2586 | 3.1777 | 2.2252 | F8 | 1.5926 | 2.4356 | 3.6492 | 2.6921 | 2.6921 | 3.1788 | 2.2586 | 2.2586 | 2.2277 | F9 | 1.5890 | 2.4905 | 3.1143 | 2.4899 | 3.6095 | 2.2361 | 3.1777 | 2.2586 | 2.2252 | F10 | 1.5740 | 3.4742 | 4.1502 | 4.0884 | 4.0884 | 2.2301 | 2.2252 | 2.2277 | 2.2252 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | F3 | 110.678 | S1 | C2 | F4 | 109.067 | |
S1 | C2 | F5 | 109.067 | C2 | S1 | D6 | 92.887 | |
C2 | S1 | D7 | 90.602 | C2 | S1 | F8 | 87.933 | |
C2 | S1 | F9 | 90.602 | C2 | S1 | F10 | 177.348 | |
F3 | C2 | F4 | 109.500 | F3 | C2 | F5 | 109.500 | |
F4 | C2 | F5 | 109.000 | D6 | S1 | D7 | 89.535 | |
D6 | S1 | F8 | 179.181 | D6 | S1 | F9 | 89.535 | |
D6 | S1 | F10 | 89.766 | D7 | S1 | F8 | 90.457 | |
D7 | S1 | F9 | 178.514 | D7 | S1 | F10 | 89.419 | |
F8 | S1 | F9 | 90.457 | F8 | S1 | F10 | 89.415 | |
F9 | S1 | F10 | 89.419 |