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 | -412.691859 |
Energy at 298.15K | -412.695050 |
HF Energy | -411.757811 |
Nuclear repulsion energy | 206.581926 |
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' | 3880 | 3706 | 67.02 | |||
2 | A' | 1485 | 1418 | 213.07 | |||
3 | A' | 1373 | 1312 | 554.10 | |||
4 | A' | 1181 | 1128 | 189.05 | |||
5 | A' | 930 | 888 | 4.97 | |||
6 | A' | 654 | 624 | 7.61 | |||
7 | A' | 618 | 590 | 20.83 | |||
8 | A' | 456 | 436 | 4.73 | |||
9 | A" | 1272 | 1215 | 439.61 | |||
10 | A" | 641 | 612 | 9.53 | |||
11 | A" | 473 | 452 | 26.18 | |||
12 | A" | 267 | 255 | 131.71 |
A | B | C |
---|---|---|
0.19193 | 0.18941 | 0.18825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.022 | 0.000 |
O2 | -1.040 | 0.866 | 0.000 |
F3 | 1.115 | 0.732 | 0.000 |
F4 | 0.006 | -0.778 | 1.072 |
F5 | 0.006 | -0.778 | -1.072 |
H6 | -1.855 | 0.359 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3435 | 1.3174 | 1.3370 | 1.3370 | 1.8912 | O2 | 1.3435 | 2.1589 | 2.2231 | 2.2231 | 0.9604 | F3 | 1.3174 | 2.1589 | 2.1584 | 2.1584 | 2.9938 | F4 | 1.3370 | 2.2231 | 2.1584 | 2.1435 | 2.4297 | F5 | 1.3370 | 2.2231 | 2.1584 | 2.1435 | 2.4297 | H6 | 1.8912 | 0.9604 | 2.9938 | 2.4297 | 2.4297 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 109.218 | O2 | C1 | F3 | 108.451 | |
O2 | C1 | F4 | 112.063 | O2 | C1 | F5 | 112.063 | |
F3 | C1 | F4 | 108.804 | F3 | C1 | F5 | 108.804 | |
F4 | C1 | F5 | 106.566 |