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 | -525.529260 |
Energy at 298.15K | -525.532473 |
HF Energy | -524.366970 |
Nuclear repulsion energy | 335.330245 |
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' | 3668 | 3519 | ||||
2 | A' | 1880 | 1804 | ||||
3 | A' | 1472 | 1412 | ||||
4 | A' | 1319 | 1265 | ||||
5 | A' | 1262 | 1211 | ||||
6 | A' | 1163 | 1116 | ||||
7 | A' | 802 | 769 | ||||
8 | A' | 661 | 634 | ||||
9 | A' | 588 | 564 | ||||
10 | A' | 423 | 406 | ||||
11 | A' | 394 | 378 | ||||
12 | A' | 239 | 229 | ||||
13 | A" | 1258 | 1207 | ||||
14 | A" | 779 | 748 | ||||
15 | A" | 615 | 590 | ||||
16 | A" | 500 | 480 | ||||
17 | A" | 240 | 231 | ||||
18 | A" | 37 | 36 |
A | B | C |
---|---|---|
0.12643 | 0.08313 | 0.06870 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.088 | 0.590 | 0.000 |
C2 | -0.297 | -0.897 | 0.000 |
O3 | 0.820 | -1.652 | 0.000 |
O4 | -1.438 | -1.299 | 0.000 |
F5 | -1.010 | 1.354 | 0.000 |
F6 | 0.820 | 0.880 | 1.093 |
F7 | 0.820 | 0.880 | -1.093 |
H8 | 0.525 | -2.587 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5363 | 2.3585 | 2.4290 | 1.3374 | 1.3466 | 1.3466 | 3.2076 | C2 | 1.5363 | 1.3477 | 1.2102 | 2.3613 | 2.3663 | 2.3663 | 1.8796 | O3 | 2.3585 | 1.3477 | 2.2851 | 3.5189 | 2.7579 | 2.7579 | 0.9809 | O4 | 2.4290 | 1.2102 | 2.2851 | 2.6878 | 3.3231 | 3.3231 | 2.3478 | F5 | 1.3374 | 2.3613 | 3.5189 | 2.6878 | 2.1830 | 2.1830 | 4.2298 | F6 | 1.3466 | 2.3663 | 2.7579 | 3.3231 | 2.1830 | 2.1852 | 3.6478 | F7 | 1.3466 | 2.3663 | 2.7579 | 3.3231 | 2.1830 | 2.1852 | 3.6478 | H8 | 3.2076 | 1.8796 | 0.9809 | 2.3478 | 4.2298 | 3.6478 | 3.6478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 109.559 | C1 | C2 | O4 | 123.930 | |
C2 | C1 | F5 | 110.316 | C2 | C1 | F6 | 110.160 | |
C2 | C1 | F7 | 110.160 | C2 | O3 | H8 | 106.575 | |
O3 | C2 | O4 | 126.512 | F5 | C1 | F6 | 108.849 | |
F5 | C1 | F7 | 108.849 | F6 | C1 | F7 | 108.463 |