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 | -1234.726490 |
Energy at 298.15K | -1234.731692 |
HF Energy | -1233.959917 |
Nuclear repulsion energy | 910.024871 |
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' | 1274 | 1222 | 284.50 | |||
2 | A' | 1160 | 1113 | 131.28 | |||
3 | A' | 894 | 858 | 325.58 | |||
4 | A' | 880 | 844 | 329.58 | |||
5 | A' | 756 | 725 | 94.53 | |||
6 | A' | 669 | 642 | 5.87 | |||
7 | A' | 616 | 591 | 0.15 | |||
8 | A' | 598 | 574 | 57.35 | |||
9 | A' | 580 | 556 | 1.50 | |||
10 | A' | 546 | 524 | 9.67 | |||
11 | A' | 411 | 394 | 1.54 | |||
12 | A' | 354 | 340 | 0.10 | |||
13 | A' | 314 | 301 | 1.10 | |||
14 | A' | 302 | 290 | 0.56 | |||
15 | A' | 207 | 199 | 0.69 | |||
16 | A" | 1270 | 1219 | 279.43 | |||
17 | A" | 895 | 859 | 325.24 | |||
18 | A" | 579 | 555 | 1.71 | |||
19 | A" | 546 | 524 | 9.35 | |||
20 | A" | 478 | 459 | 0.01 | |||
21 | A" | 411 | 395 | 1.71 | |||
22 | A" | 320 | 307 | 0.36 | |||
23 | A" | 219 | 210 | 0.57 | |||
24 | A" | 4 | 4 | 0.05 |
A | B | C |
---|---|---|
0.05967 | 0.03595 | 0.03594 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.160 | -0.620 | 0.000 |
C2 | -0.345 | 1.240 | 0.000 |
F3 | -1.656 | 1.348 | 0.000 |
F4 | 0.155 | 1.808 | 1.077 |
F5 | 0.155 | 1.808 | -1.077 |
F6 | -1.367 | -1.122 | 0.000 |
F7 | 0.155 | -0.642 | -1.609 |
F8 | 1.703 | -0.149 | 0.000 |
F9 | 0.155 | -0.642 | 1.609 |
F10 | 0.645 | -2.134 | 0.000 |
S1 | C2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.9268 | 2.6778 | 2.6559 | 2.6559 | 1.6068 | 1.6093 | 1.6131 | 1.6093 | 1.5906 | C2 | 1.9268 | 1.3157 | 1.3167 | 1.3167 | 2.5730 | 2.5261 | 2.4740 | 2.5261 | 3.5165 | F3 | 2.6778 | 1.3157 | 2.1571 | 2.1571 | 2.4868 | 3.1356 | 3.6773 | 3.1356 | 4.1743 | F4 | 2.6559 | 1.3167 | 2.1571 | 2.1549 | 3.4725 | 3.6359 | 2.7172 | 2.5070 | 4.1161 | F5 | 2.6559 | 1.3167 | 2.1571 | 2.1549 | 3.4725 | 2.5070 | 2.7172 | 3.6359 | 4.1161 | F6 | 1.6068 | 2.5730 | 2.4868 | 3.4725 | 3.4725 | 2.2660 | 3.2197 | 2.2660 | 2.2520 | F7 | 1.6093 | 2.5261 | 3.1356 | 3.6359 | 2.5070 | 2.2660 | 2.2863 | 3.2182 | 2.2486 | F8 | 1.6131 | 2.4740 | 3.6773 | 2.7172 | 2.7172 | 3.2197 | 2.2863 | 2.2863 | 2.2499 | F9 | 1.6093 | 2.5261 | 3.1356 | 2.5070 | 3.6359 | 2.2660 | 3.2182 | 2.2863 | 2.2486 | F10 | 1.5906 | 3.5165 | 4.1743 | 4.1161 | 4.1161 | 2.2520 | 2.2486 | 2.2499 | 2.2486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | F3 | 109.916 | S1 | C2 | F4 | 108.469 | |
S1 | C2 | F5 | 108.469 | C2 | S1 | D6 | 93.016 | |
C2 | S1 | D7 | 90.729 | C2 | S1 | F8 | 88.211 | |
C2 | S1 | F9 | 90.729 | C2 | S1 | F10 | 177.433 | |
F3 | C2 | F4 | 110.061 | F3 | C2 | F5 | 110.061 | |
F4 | C2 | F5 | 109.830 | D6 | S1 | D7 | 89.592 | |
D6 | S1 | F8 | 178.773 | D6 | S1 | F9 | 89.592 | |
D6 | S1 | F10 | 89.551 | D7 | S1 | F8 | 90.393 | |
D7 | S1 | F9 | 178.365 | D7 | S1 | F10 | 89.289 | |
F8 | S1 | F9 | 90.393 | F8 | S1 | F10 | 89.222 | |
F9 | S1 | F10 | 89.289 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 1.173 | |||
2 | C | 0.490 | |||
3 | F | -0.144 | |||
4 | F | -0.149 | |||
5 | F | -0.149 | |||
6 | F | -0.246 | |||
7 | F | -0.251 | |||
8 | F | -0.257 | |||
9 | F | -0.251 | |||
10 | F | -0.217 |
x | y | z | |
---|---|---|---|
x | 5.639 | -0.138 | 0.000 |
y | -0.138 | 6.201 | 0.000 |
z | 0.000 | 0.000 | 5.599 |
<r2> | 326.792 |
---|---|
(<r2>)1/2 | 18.077 |