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 | -526.423165 |
Energy at 298.15K | -526.426396 |
HF Energy | -526.033900 |
Nuclear repulsion energy | 336.168249 |
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' | 3734 | 3579 | 91.87 | |||
2 | A' | 1871 | 1793 | 244.88 | |||
3 | A' | 1450 | 1389 | 40.86 | |||
4 | A' | 1289 | 1235 | 108.84 | |||
5 | A' | 1235 | 1184 | 262.34 | |||
6 | A' | 1158 | 1110 | 313.33 | |||
7 | A' | 799 | 765 | 4.33 | |||
8 | A' | 667 | 640 | 73.48 | |||
9 | A' | 589 | 565 | 8.56 | |||
10 | A' | 426 | 408 | 0.10 | |||
11 | A' | 392 | 376 | 1.91 | |||
12 | A' | 236 | 226 | 1.29 | |||
13 | A" | 1216 | 1166 | 305.02 | |||
14 | A" | 793 | 760 | 40.08 | |||
15 | A" | 614 | 589 | 95.51 | |||
16 | A" | 507 | 486 | 1.01 | |||
17 | A" | 241 | 231 | 0.08 | |||
18 | A" | 26 | 25 | 1.36 |
A | B | C |
---|---|---|
0.12771 | 0.08311 | 0.06881 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.087 | 0.590 | 0.000 |
C2 | -0.294 | -0.901 | 0.000 |
O3 | 0.816 | -1.653 | 0.000 |
O4 | -1.428 | -1.304 | 0.000 |
F5 | -1.008 | 1.347 | 0.000 |
F6 | 0.816 | 0.888 | 1.087 |
F7 | 0.816 | 0.888 | -1.087 |
H8 | 0.519 | -2.581 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5392 | 2.3585 | 2.4252 | 1.3317 | 1.3426 | 1.3426 | 3.2003 | C2 | 1.5392 | 1.3404 | 1.2036 | 2.3595 | 2.3696 | 2.3696 | 1.8660 | O3 | 2.3585 | 1.3404 | 2.2712 | 3.5115 | 2.7637 | 2.7637 | 0.9743 | O4 | 2.4252 | 1.2036 | 2.2712 | 2.6839 | 3.3198 | 3.3198 | 2.3289 | F5 | 1.3317 | 2.3595 | 3.5115 | 2.6839 | 2.1731 | 2.1731 | 4.2149 | F6 | 1.3426 | 2.3696 | 2.7637 | 3.3198 | 2.1731 | 2.1748 | 3.6473 | F7 | 1.3426 | 2.3696 | 2.7637 | 3.3198 | 2.1731 | 2.1748 | 3.6473 | H8 | 3.2003 | 1.8660 | 0.9743 | 2.3289 | 4.2149 | 3.6473 | 3.6473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 109.788 | C1 | C2 | O4 | 123.848 | |
C2 | C1 | F5 | 110.334 | C2 | C1 | F6 | 110.439 | |
C2 | C1 | F7 | 110.439 | C2 | O3 | H8 | 106.370 | |
O3 | C2 | O4 | 126.365 | F5 | C1 | F6 | 108.696 | |
F5 | C1 | F7 | 108.696 | F6 | C1 | F7 | 108.176 |