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 | -510.980664 |
Energy at 298.15K | -510.982589 |
HF Energy | -510.283347 |
Nuclear repulsion energy | 264.574049 |
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' | 1138 | 1098 | 277.06 | |||
2 | A' | 1079 | 1041 | 325.26 | |||
3 | A' | 866 | 836 | 4.17 | |||
4 | A' | 754 | 728 | 2.04 | |||
5 | A' | 588 | 568 | 15.48 | |||
6 | A' | 503 | 486 | 8.50 | |||
7 | A' | 375 | 362 | 0.87 | |||
8 | A' | 226 | 218 | 1.97 | |||
9 | A" | 1101 | 1062 | 367.86 | |||
10 | A" | 526 | 508 | 9.84 | |||
11 | A" | 364 | 352 | 0.00 | |||
12 | A" | 114 | 110 | 0.00 |
A | B | C |
---|---|---|
0.16646 | 0.09282 | 0.09094 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.332 | 0.211 | 0.000 |
O2 | -1.115 | 0.365 | 0.000 |
F3 | -1.635 | -1.072 | 0.000 |
F4 | 0.802 | 1.525 | 0.000 |
F5 | 0.802 | -0.460 | 1.133 |
F6 | 0.802 | -0.460 | -1.133 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4551 | 2.3485 | 1.3956 | 1.3980 | 1.3980 | O2 | 1.4551 | 1.5281 | 2.2408 | 2.3746 | 2.3746 | F3 | 2.3485 | 1.5281 | 3.5615 | 2.7564 | 2.7564 | F4 | 1.3956 | 2.2408 | 3.5615 | 2.2854 | 2.2854 | F5 | 1.3980 | 2.3746 | 2.7564 | 2.2854 | 2.2657 | F6 | 1.3980 | 2.3746 | 2.7564 | 2.2854 | 2.2657 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 103.829 | O2 | C1 | F4 | 103.617 | |
O2 | C1 | F5 | 112.651 | O2 | C1 | F6 | 112.651 | |
F4 | C1 | F5 | 109.787 | F4 | C1 | F6 | 109.787 | |
F5 | C1 | F6 | 108.262 |