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 | -412.545867 |
Energy at 298.15K | -412.548998 |
HF Energy | -411.673577 |
Nuclear repulsion energy | 205.202788 |
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' | 3858 | 3675 | 100.35 | |||
2 | A' | 1450 | 1381 | 206.25 | |||
3 | A' | 1350 | 1286 | 551.76 | |||
4 | A' | 1151 | 1096 | 186.72 | |||
5 | A' | 906 | 863 | 6.27 | |||
6 | A' | 641 | 611 | 7.00 | |||
7 | A' | 608 | 580 | 17.51 | |||
8 | A' | 446 | 425 | 4.06 | |||
9 | A" | 1236 | 1178 | 429.89 | |||
10 | A" | 628 | 598 | 5.80 | |||
11 | A" | 460 | 438 | 19.10 | |||
12 | A" | 253 | 241 | 109.33 |
A | B | C |
---|---|---|
0.18969 | 0.18642 | 0.18593 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.003 | 0.022 | 0.000 |
O2 | -1.042 | 0.877 | 0.000 |
F3 | 1.124 | 0.735 | 0.000 |
F4 | 0.003 | -0.783 | 1.080 |
F5 | 0.003 | -0.783 | -1.080 |
H6 | -1.847 | 0.338 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3493 | 1.3281 | 1.3475 | 1.3475 | 1.8763 | O2 | 1.3493 | 2.1698 | 2.2391 | 2.2391 | 0.9689 | F3 | 1.3281 | 2.1698 | 2.1745 | 2.1745 | 2.9968 | F4 | 1.3475 | 2.2391 | 2.1745 | 2.1599 | 2.4175 | F5 | 1.3475 | 2.2391 | 2.1745 | 2.1599 | 2.4175 | H6 | 1.8763 | 0.9689 | 2.9968 | 2.4175 | 2.4175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.924 | O2 | C1 | F3 | 108.268 | |
O2 | C1 | F4 | 112.249 | O2 | C1 | F5 | 112.249 | |
F3 | C1 | F4 | 108.720 | F3 | C1 | F5 | 108.720 | |
F4 | C1 | F5 | 106.534 |