Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -412.470243 |
Energy at 298.15K | -412.473377 |
HF Energy | -411.645450 |
Nuclear repulsion energy | 205.644297 |
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' | 3818 | 3583 | 90.35 | |||
2 | A' | 1504 | 1411 | 210.25 | |||
3 | A' | 1387 | 1301 | 508.02 | |||
4 | A' | 1188 | 1115 | 166.36 | |||
5 | A' | 932 | 874 | 3.63 | |||
6 | A' | 645 | 606 | 7.38 | |||
7 | A' | 611 | 573 | 20.73 | |||
8 | A' | 448 | 421 | 4.35 | |||
9 | A" | 1298 | 1218 | 395.80 | |||
10 | A" | 635 | 596 | 10.02 | |||
11 | A" | 464 | 435 | 23.10 | |||
12 | A" | 253 | 238 | 124.98 |
A | B | C |
---|---|---|
0.19032 | 0.18763 | 0.18663 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.019 | 0.000 |
O2 | -1.042 | 0.868 | 0.000 |
F3 | 1.118 | 0.738 | 0.000 |
F4 | 0.006 | -0.781 | 1.079 |
F5 | 0.006 | -0.781 | -1.079 |
H6 | -1.866 | 0.359 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3492 | 1.3245 | 1.3427 | 1.3427 | 1.9031 | O2 | 1.3492 | 2.1639 | 2.2320 | 2.2320 | 0.9688 | F3 | 1.3245 | 2.1639 | 2.1698 | 2.1698 | 3.0083 | F4 | 1.3427 | 2.2320 | 2.1698 | 2.1572 | 2.4433 | F5 | 1.3427 | 2.2320 | 2.1698 | 2.1572 | 2.4433 | H6 | 1.9031 | 0.9688 | 3.0083 | 2.4433 | 2.4433 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 109.274 | O2 | C1 | F3 | 108.058 | |
O2 | C1 | F4 | 112.030 | O2 | C1 | F5 | 112.030 | |
F3 | C1 | F4 | 108.877 | F3 | C1 | F5 | 108.877 | |
F4 | C1 | F5 | 106.897 |