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 | -574.615428 |
Energy at 298.15K | -574.618823 |
HF Energy | -573.511604 |
Nuclear repulsion energy | 358.886333 |
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' | 3193 | 3011 | 22.68 | |||
2 | A' | 1514 | 1427 | 3.25 | |||
3 | A' | 1371 | 1293 | 150.67 | |||
4 | A' | 1250 | 1179 | 204.94 | |||
5 | A' | 1170 | 1104 | 107.76 | |||
6 | A' | 896 | 845 | 54.67 | |||
7 | A' | 727 | 686 | 31.63 | |||
8 | A' | 574 | 541 | 15.82 | |||
9 | A' | 517 | 488 | 8.41 | |||
10 | A' | 364 | 343 | 0.04 | |||
11 | A' | 245 | 231 | 4.11 | |||
12 | A" | 1442 | 1360 | 16.74 | |||
13 | A" | 1281 | 1208 | 343.70 | |||
14 | A" | 1198 | 1130 | 98.67 | |||
15 | A" | 588 | 554 | 0.86 | |||
16 | A" | 417 | 393 | 1.32 | |||
17 | A" | 209 | 197 | 2.50 | |||
18 | A" | 76 | 72 | 0.84 |
A | B | C |
---|---|---|
0.12078 | 0.08116 | 0.06684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.116 | -0.596 | 0.000 |
C2 | -0.610 | 0.740 | 0.000 |
F3 | 1.445 | -0.423 | 0.000 |
F4 | -0.232 | -1.300 | 1.093 |
F5 | -0.232 | -1.300 | -1.093 |
F6 | -0.232 | 1.430 | -1.108 |
F7 | -0.232 | 1.430 | 1.108 |
H8 | -1.693 | 0.606 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5207 | 1.3394 | 1.3458 | 1.3458 | 2.3352 | 2.3352 | 2.1722 | C2 | 1.5207 | 2.3612 | 2.3450 | 2.3450 | 1.3589 | 1.3589 | 1.0917 | F3 | 1.3394 | 2.3612 | 2.1849 | 2.1849 | 2.7338 | 2.7338 | 3.3023 | F4 | 1.3458 | 2.3450 | 2.1849 | 2.1855 | 3.5066 | 2.7299 | 2.6383 | F5 | 1.3458 | 2.3450 | 2.1849 | 2.1855 | 2.7299 | 3.5066 | 2.6383 | F6 | 2.3352 | 1.3589 | 2.7338 | 3.5066 | 2.7299 | 2.2165 | 2.0107 | F7 | 2.3352 | 1.3589 | 2.7338 | 2.7299 | 3.5066 | 2.2165 | 2.0107 | H8 | 2.1722 | 1.0917 | 3.3023 | 2.6383 | 2.6383 | 2.0107 | 2.0107 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.244 | C1 | C2 | F7 | 108.244 | |
C1 | C2 | H8 | 111.447 | C2 | C1 | F3 | 111.129 | |
C2 | C1 | F4 | 109.634 | C2 | C1 | F5 | 109.634 | |
F3 | C1 | F4 | 108.910 | F3 | C1 | F5 | 108.910 | |
F4 | C1 | F5 | 108.577 | F6 | C2 | F7 | 109.280 | |
F6 | C2 | H8 | 109.788 | F7 | C2 | H8 | 109.788 |