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 | -511.694400 |
Energy at 298.15K | -511.696960 |
HF Energy | -510.551196 |
Nuclear repulsion energy | 280.586683 |
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' | 1369 | 1298 | 329.72 | |||
2 | A' | 1293 | 1226 | 382.39 | |||
3 | A' | 1053 | 998 | 14.51 | |||
4 | A' | 920 | 872 | 3.19 | |||
5 | A' | 709 | 672 | 15.04 | |||
6 | A' | 606 | 575 | 4.93 | |||
7 | A' | 453 | 429 | 0.63 | |||
8 | A' | 271 | 257 | 1.75 | |||
9 | A" | 1324 | 1255 | 407.28 | |||
10 | A" | 633 | 600 | 6.63 | |||
11 | A" | 448 | 424 | 0.00 | |||
12 | A" | 140 | 133 | 0.00 |
A | B | C |
---|---|---|
0.18746 | 0.10396 | 0.10222 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.321 | 0.202 | 0.000 |
O2 | -1.062 | 0.323 | 0.000 |
F3 | -1.539 | -1.006 | 0.000 |
F4 | 0.756 | 1.444 | 0.000 |
F5 | 0.756 | -0.430 | 1.071 |
F6 | 0.756 | -0.430 | -1.071 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3885 | 2.2184 | 1.3155 | 1.3176 | 1.3176 | O2 | 1.3885 | 1.4126 | 2.1359 | 2.2408 | 2.2408 | F3 | 2.2184 | 1.4126 | 3.3573 | 2.5978 | 2.5978 | F4 | 1.3155 | 2.1359 | 3.3573 | 2.1582 | 2.1582 | F5 | 1.3176 | 2.2408 | 2.5978 | 2.1582 | 2.1419 | F6 | 1.3176 | 2.2408 | 2.5978 | 2.1582 | 2.1419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 104.736 | O2 | C1 | F4 | 104.316 | |
O2 | C1 | F5 | 111.772 | O2 | C1 | F6 | 111.772 | |
F4 | C1 | F5 | 110.092 | F4 | C1 | F6 | 110.092 | |
F5 | C1 | F6 | 108.741 |