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 | -511.628877 |
Energy at 298.15K | -511.631444 |
HF Energy | -510.488351 |
Nuclear repulsion energy | 280.969113 |
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' | 1384 | 1321 | 330.10 | |||
2 | A' | 1310 | 1251 | 388.79 | |||
3 | A' | 1035 | 989 | 11.72 | |||
4 | A' | 920 | 879 | 3.11 | |||
5 | A' | 707 | 676 | 14.51 | |||
6 | A' | 603 | 576 | 5.33 | |||
7 | A' | 453 | 433 | 0.75 | |||
8 | A' | 274 | 262 | 1.78 | |||
9 | A" | 1336 | 1276 | 414.04 | |||
10 | A" | 629 | 601 | 7.74 | |||
11 | A" | 447 | 427 | 0.01 | |||
12 | A" | 145 | 138 | 0.00 |
A | B | C |
---|---|---|
0.18736 | 0.10441 | 0.10259 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.321 | 0.200 | 0.000 |
O2 | -1.058 | 0.325 | 0.000 |
F3 | -1.540 | -0.996 | 0.000 |
F4 | 0.755 | 1.442 | 0.000 |
F5 | 0.755 | -0.434 | 1.071 |
F6 | 0.755 | -0.434 | -1.071 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3846 | 2.2123 | 1.3154 | 1.3174 | 1.3174 | O2 | 1.3846 | 1.4066 | 2.1291 | 2.2378 | 2.2378 | F3 | 2.2123 | 1.4066 | 3.3482 | 2.5941 | 2.5941 | F4 | 1.3154 | 2.1291 | 3.3482 | 2.1593 | 2.1593 | F5 | 1.3174 | 2.2378 | 2.5941 | 2.1593 | 2.1412 | F6 | 1.3174 | 2.2378 | 2.5941 | 2.1593 | 2.1412 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 104.852 | O2 | C1 | F4 | 104.068 | |
O2 | C1 | F5 | 111.805 | O2 | C1 | F6 | 111.805 | |
F4 | C1 | F5 | 110.196 | F4 | C1 | F6 | 110.196 | |
F5 | C1 | F6 | 108.716 |