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 | -476.185035 |
Energy at 298.15K | -476.189110 |
HF Energy | -474.870944 |
Nuclear repulsion energy | 272.825850 |
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' | 3133 | 2981 | 12.28 | |||
2 | A' | 1513 | 1439 | 7.86 | |||
3 | A' | 1473 | 1402 | 19.98 | |||
4 | A' | 1331 | 1267 | 137.73 | |||
5 | A' | 1213 | 1154 | 277.10 | |||
6 | A' | 1139 | 1084 | 85.01 | |||
7 | A' | 859 | 818 | 16.56 | |||
8 | A' | 674 | 641 | 31.23 | |||
9 | A' | 556 | 529 | 8.17 | |||
10 | A' | 416 | 395 | 0.62 | |||
11 | A' | 220 | 209 | 3.07 | |||
12 | A" | 3204 | 3049 | 6.03 | |||
13 | A" | 1336 | 1271 | 125.27 | |||
14 | A" | 1225 | 1166 | 103.54 | |||
15 | A" | 995 | 947 | 57.25 | |||
16 | A" | 539 | 513 | 2.02 | |||
17 | A" | 355 | 337 | 1.19 | |||
18 | A" | 114 | 108 | 5.65 |
A | B | C |
---|---|---|
0.17871 | 0.09355 | 0.09224 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.364 | 0.195 | 0.000 |
C2 | -1.151 | 0.234 | 0.000 |
F3 | 0.833 | 1.450 | 0.000 |
F4 | 0.833 | -0.431 | 1.079 |
F5 | 0.833 | -0.431 | -1.079 |
F6 | -1.646 | -1.043 | 0.000 |
H7 | -1.483 | 0.759 | 0.892 |
H8 | -1.483 | 0.759 | -0.892 |
C1 | C2 | F3 | F4 | F5 | F6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5157 | 1.3397 | 1.3330 | 1.3330 | 2.3603 | 2.1277 | 2.1277 | C2 | 1.5157 | 2.3273 | 2.3547 | 2.3547 | 1.3692 | 1.0871 | 1.0871 | F3 | 1.3397 | 2.3273 | 2.1684 | 2.1684 | 3.5155 | 2.5768 | 2.5768 | F4 | 1.3330 | 2.3547 | 2.1684 | 2.1586 | 2.7721 | 2.6113 | 3.2664 | F5 | 1.3330 | 2.3547 | 2.1684 | 2.1586 | 2.7721 | 3.2664 | 2.6113 | F6 | 2.3603 | 1.3692 | 3.5155 | 2.7721 | 2.7721 | 2.0172 | 2.0172 | H7 | 2.1277 | 1.0871 | 2.5768 | 2.6113 | 3.2664 | 2.0172 | 1.7837 | H8 | 2.1277 | 1.0871 | 2.5768 | 3.2664 | 2.6113 | 2.0172 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.701 | C1 | C2 | H7 | 108.544 | |
C1 | C2 | H8 | 108.544 | C2 | C1 | F3 | 109.032 | |
C2 | C1 | F4 | 111.343 | C2 | C1 | F5 | 111.343 | |
F3 | C1 | F4 | 108.452 | F3 | C1 | F5 | 108.452 | |
F4 | C1 | F5 | 108.131 | F6 | C2 | H7 | 109.885 | |
F6 | C2 | H8 | 109.885 | H7 | C2 | H8 | 110.253 |