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 | -412.507077 |
Energy at 298.15K | -412.510139 |
HF Energy | -411.643321 |
Nuclear repulsion energy | 204.381419 |
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' | 3750 | 3606 | ||||
2 | A' | 1469 | 1413 | ||||
3 | A' | 1345 | 1293 | ||||
4 | A' | 1156 | 1111 | ||||
5 | A' | 897 | 863 | ||||
6 | A' | 627 | 603 | ||||
7 | A' | 594 | 571 | ||||
8 | A' | 436 | 420 | ||||
9 | A" | 1248 | 1200 | ||||
10 | A" | 617 | 593 | ||||
11 | A" | 453 | 435 | ||||
12 | A" | 251 | 241 |
A | B | C |
---|---|---|
0.18825 | 0.18493 | 0.18444 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.004 | 0.023 | 0.000 |
O2 | -1.046 | 0.876 | 0.000 |
F3 | 1.127 | 0.741 | 0.000 |
F4 | 0.004 | -0.787 | 1.084 |
F5 | 0.004 | -0.787 | -1.084 |
H6 | -1.866 | 0.348 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3534 | 1.3331 | 1.3530 | 1.3530 | 1.8981 | O2 | 1.3534 | 2.1774 | 2.2460 | 2.2460 | 0.9751 | F3 | 1.3331 | 2.1774 | 2.1842 | 2.1842 | 3.0186 | F4 | 1.3530 | 2.2460 | 2.1842 | 2.1681 | 2.4415 | F5 | 1.3530 | 2.2460 | 2.1842 | 2.1681 | 2.4415 | H6 | 1.8981 | 0.9751 | 3.0186 | 2.4415 | 2.4415 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.105 | O2 | C1 | F3 | 108.289 | |
O2 | C1 | F4 | 112.175 | O2 | C1 | F5 | 112.175 | |
F3 | C1 | F4 | 108.808 | F3 | C1 | F5 | 108.808 | |
F4 | C1 | F5 | 106.496 |