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 | -511.335600 |
Energy at 298.15K | -511.338090 |
HF Energy | -510.349238 |
Nuclear repulsion energy | 279.504565 |
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' | 445 | 418 | 0.64 | |||
2 | A' | 269 | 253 | 1.27 | |||
3 | A" | 1357 | 1273 | 364.21 | |||
4 | A" | 621 | 583 | 7.61 | |||
5 | A" | 437 | 410 | 0.00 | |||
6 | A" | 139 | 131 | 0.00 | |||
7 | A' | 1397 | 1311 | 295.39 | |||
8 | A' | 1325 | 1243 | 364.10 | |||
9 | A' | 1043 | 979 | 8.24 | |||
10 | A' | 920 | 864 | 1.90 | |||
11 | A' | 694 | 652 | 13.72 | |||
12 | A' | 595 | 559 | 5.44 |
A | B | C |
---|---|---|
0.18513 | 0.10380 | 0.10200 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.316 | 0.205 | 0.000 |
O2 | -1.065 | 0.331 | 0.000 |
F3 | -1.524 | -1.020 | 0.000 |
F4 | 0.754 | 1.456 | 0.000 |
F5 | 0.754 | -0.433 | 1.077 |
F6 | 0.754 | -0.433 | -1.077 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3872 | 2.2109 | 1.3252 | 1.3260 | 1.3260 | O2 | 1.3872 | 1.4275 | 2.1383 | 2.2478 | 2.2478 | F3 | 2.2109 | 1.4275 | 3.3644 | 2.5874 | 2.5874 | F4 | 1.3252 | 2.1383 | 3.3644 | 2.1741 | 2.1741 | F5 | 1.3260 | 2.2478 | 2.5874 | 2.1741 | 2.1546 | F6 | 1.3260 | 2.2478 | 2.5874 | 2.1741 | 2.1546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 103.524 | O2 | C1 | F4 | 104.038 | |
O2 | C1 | F5 | 111.862 | O2 | C1 | F6 | 111.862 | |
F4 | C1 | F5 | 110.177 | F4 | C1 | F6 | 110.177 | |
F5 | C1 | F6 | 108.668 |