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 | -511.449532 |
Energy at 298.15K | -511.452082 |
HF Energy | -510.378023 |
Nuclear repulsion energy | 280.289263 |
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' | 1391 | 1308 | 334.09 | |||
2 | A' | 1317 | 1238 | 401.59 | |||
3 | A' | 1014 | 954 | 6.98 | |||
4 | A' | 919 | 864 | 2.49 | |||
5 | A' | 705 | 662 | 14.69 | |||
6 | A' | 603 | 567 | 5.67 | |||
7 | A' | 450 | 423 | 0.73 | |||
8 | A' | 272 | 255 | 1.61 | |||
9 | A" | 1348 | 1267 | 416.21 | |||
10 | A" | 628 | 591 | 8.02 | |||
11 | A" | 445 | 418 | 0.00 | |||
12 | A" | 144 | 135 | 0.00 |
A | B | C |
---|---|---|
0.18645 | 0.10411 | 0.10227 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.319 | 0.202 | 0.000 |
O2 | -1.060 | 0.330 | 0.000 |
F3 | -1.534 | -1.009 | 0.000 |
F4 | 0.755 | 1.447 | 0.000 |
F5 | 0.755 | -0.433 | 1.073 |
F6 | 0.755 | -0.433 | -1.073 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3854 | 2.2137 | 1.3193 | 1.3205 | 1.3205 | O2 | 1.3854 | 1.4201 | 2.1311 | 2.2420 | 2.2420 | F3 | 2.2137 | 1.4201 | 3.3571 | 2.5926 | 2.5926 | F4 | 1.3193 | 2.1311 | 3.3571 | 2.1647 | 2.1647 | F5 | 1.3205 | 2.2420 | 2.5926 | 2.1647 | 2.1460 | F6 | 1.3205 | 2.2420 | 2.5926 | 2.1647 | 2.1460 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 104.192 | O2 | C1 | F4 | 103.960 | |
O2 | C1 | F5 | 111.886 | O2 | C1 | F6 | 111.886 | |
F4 | C1 | F5 | 110.177 | F4 | C1 | F6 | 110.177 | |
F5 | C1 | F6 | 108.696 |