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 | -574.667031 |
Energy at 298.15K | -574.670374 |
HF Energy | -573.510421 |
Nuclear repulsion energy | 357.996059 |
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' | 3136 | 2994 | ||||
2 | A' | 1493 | 1425 | ||||
3 | A' | 1356 | 1294 | ||||
4 | A' | 1236 | 1180 | ||||
5 | A' | 1153 | 1101 | ||||
6 | A' | 884 | 844 | ||||
7 | A' | 717 | 685 | ||||
8 | A' | 566 | 540 | ||||
9 | A' | 511 | 488 | ||||
10 | A' | 360 | 343 | ||||
11 | A' | 243 | 232 | ||||
12 | A" | 1424 | 1359 | ||||
13 | A" | 1269 | 1212 | ||||
14 | A" | 1182 | 1128 | ||||
15 | A" | 581 | 554 | ||||
16 | A" | 411 | 393 | ||||
17 | A" | 206 | 197 | ||||
18 | A" | 73 | 70 |
A | B | C |
---|---|---|
0.12022 | 0.08074 | 0.06651 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.117 | -0.597 | 0.000 |
C2 | -0.612 | 0.742 | 0.000 |
F3 | 1.448 | -0.425 | 0.000 |
F4 | -0.232 | -1.303 | 1.095 |
F5 | -0.232 | -1.303 | -1.095 |
F6 | -0.232 | 1.434 | -1.111 |
F7 | -0.232 | 1.434 | 1.111 |
H8 | -1.699 | 0.607 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5243 | 1.3424 | 1.3491 | 1.3491 | 2.3411 | 2.3411 | 2.1796 | C2 | 1.5243 | 2.3672 | 2.3504 | 2.3504 | 1.3625 | 1.3625 | 1.0961 | F3 | 1.3424 | 2.3672 | 2.1900 | 2.1900 | 2.7409 | 2.7409 | 3.3126 | F4 | 1.3491 | 2.3504 | 2.1900 | 2.1904 | 3.5153 | 2.7370 | 2.6461 | F5 | 1.3491 | 2.3504 | 2.1900 | 2.1904 | 2.7370 | 3.5153 | 2.6461 | F6 | 2.3411 | 1.3625 | 2.7409 | 3.5153 | 2.7370 | 2.2215 | 2.0170 | F7 | 2.3411 | 1.3625 | 2.7409 | 2.7370 | 3.5153 | 2.2215 | 2.0170 | H8 | 2.1796 | 1.0961 | 3.3126 | 2.6461 | 2.6461 | 2.0170 | 2.0170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.250 | C1 | C2 | F7 | 108.250 | |
C1 | C2 | H8 | 111.523 | C2 | C1 | F3 | 111.173 | |
C2 | C1 | F4 | 109.623 | C2 | C1 | F5 | 109.623 | |
F3 | C1 | F4 | 108.913 | F3 | C1 | F5 | 108.913 | |
F4 | C1 | F5 | 108.548 | F6 | C2 | F7 | 109.215 | |
F6 | C2 | H8 | 109.776 | F7 | C2 | H8 | 109.776 |