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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -528.604160 |
Energy at 298.15K | -528.607598 |
HF Energy | -527.263828 |
Nuclear repulsion energy | 431.125490 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3300 | 3099 | 0.06 | |||
2 | A1 | 3279 | 3080 | 2.90 | |||
3 | A1 | 1686 | 1584 | 0.03 | |||
4 | A1 | 1569 | 1474 | 194.39 | |||
5 | A1 | 1339 | 1258 | 84.98 | |||
6 | A1 | 1251 | 1175 | 15.84 | |||
7 | A1 | 1094 | 1027 | 12.72 | |||
8 | A1 | 841 | 790 | 12.43 | |||
9 | A1 | 699 | 656 | 24.96 | |||
10 | A1 | 482 | 453 | 0.16 | |||
11 | A1 | 301 | 283 | 1.76 | |||
12 | A2 | 843 | 792 | 0.00 | |||
13 | A2 | 547 | 514 | 0.00 | |||
14 | A2 | 246 | 231 | 0.00 | |||
15 | B1 | 889 | 835 | 0.04 | |||
16 | B1 | 753 | 707 | 87.80 | |||
17 | B1 | 517 | 486 | 0.15 | |||
18 | B1 | 313 | 294 | 0.10 | |||
19 | B1 | 262 | 246 | 0.52 | |||
20 | B1 | 132 | 124 | 0.10 | |||
21 | B2 | 3294 | 3093 | 0.07 | |||
22 | B2 | 1681 | 1579 | 73.85 | |||
23 | B2 | 1534 | 1440 | 82.32 | |||
24 | B2 | 1470 | 1381 | 0.43 | |||
25 | B2 | 1285 | 1206 | 41.36 | |||
26 | B2 | 1198 | 1125 | 2.47 | |||
27 | B2 | 1033 | 970 | 139.24 | |||
28 | B2 | 578 | 543 | 3.08 | |||
29 | B2 | 503 | 472 | 1.53 | |||
30 | B2 | 274 | 257 | 0.06 |
A | B | C |
---|---|---|
0.07671 | 0.05808 | 0.03305 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.723 |
C2 | 0.000 | 1.202 | 0.014 |
C3 | 0.000 | -1.202 | 0.014 |
C4 | 0.000 | 1.215 | -1.377 |
C5 | 0.000 | -1.215 | -1.377 |
C6 | 0.000 | 0.000 | -2.067 |
F7 | 0.000 | 0.000 | 2.065 |
F8 | 0.000 | 2.355 | 0.710 |
F9 | 0.000 | -2.355 | 0.710 |
H10 | 0.000 | 2.165 | -1.892 |
H11 | 0.000 | -2.165 | -1.892 |
H12 | 0.000 | 0.000 | -3.148 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | F9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3957 | 1.3957 | 2.4263 | 2.4263 | 2.7899 | 1.3422 | 2.3549 | 2.3549 | 3.3950 | 3.3950 | 3.8709 | C2 | 1.3957 | 2.4042 | 1.3910 | 2.7888 | 2.4030 | 2.3777 | 1.3468 | 3.6245 | 2.1352 | 3.8693 | 3.3825 | C3 | 1.3957 | 2.4042 | 2.7888 | 1.3910 | 2.4030 | 2.3777 | 3.6245 | 1.3468 | 3.8693 | 2.1352 | 3.3825 | C4 | 2.4263 | 1.3910 | 2.7888 | 2.4303 | 1.3973 | 3.6505 | 2.3782 | 4.1355 | 1.0807 | 3.4196 | 2.1476 | C5 | 2.4263 | 2.7888 | 1.3910 | 2.4303 | 1.3973 | 3.6505 | 4.1355 | 2.3782 | 3.4196 | 1.0807 | 2.1476 | C6 | 2.7899 | 2.4030 | 2.4030 | 1.3973 | 1.3973 | 4.1321 | 3.6412 | 3.6412 | 2.1726 | 2.1726 | 1.0810 | F7 | 1.3422 | 2.3777 | 2.3777 | 3.6505 | 3.6505 | 4.1321 | 2.7169 | 2.7169 | 4.5107 | 4.5107 | 5.2131 | F8 | 2.3549 | 1.3468 | 3.6245 | 2.3782 | 4.1355 | 3.6412 | 2.7169 | 4.7098 | 2.6089 | 5.2157 | 4.5200 | F9 | 2.3549 | 3.6245 | 1.3468 | 4.1355 | 2.3782 | 3.6412 | 2.7169 | 4.7098 | 5.2157 | 2.6089 | 4.5200 | H10 | 3.3950 | 2.1352 | 3.8693 | 1.0807 | 3.4196 | 2.1726 | 4.5107 | 2.6089 | 5.2157 | 4.3310 | 2.5034 | H11 | 3.3950 | 3.8693 | 2.1352 | 3.4196 | 1.0807 | 2.1726 | 4.5107 | 5.2157 | 2.6089 | 4.3310 | 2.5034 | H12 | 3.8709 | 3.3825 | 3.3825 | 2.1476 | 2.1476 | 1.0810 | 5.2131 | 4.5200 | 4.5200 | 2.5034 | 2.5034 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.077 | C1 | C2 | F8 | 118.323 | |
C1 | C3 | C5 | 121.077 | C1 | C3 | F9 | 118.323 | |
C2 | C1 | C3 | 118.922 | C2 | C1 | F7 | 120.539 | |
C2 | C4 | C6 | 119.044 | C2 | C4 | H10 | 118.974 | |
C3 | C1 | F7 | 120.539 | C3 | C5 | C6 | 119.044 | |
C3 | C5 | H11 | 118.974 | C4 | C2 | F8 | 120.599 | |
C4 | C6 | C5 | 120.836 | C4 | C6 | H12 | 119.582 | |
C5 | C3 | F9 | 120.599 | C5 | C6 | H12 | 119.582 | |
C6 | C4 | H10 | 121.982 | C6 | C5 | H11 | 121.982 |