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 | -409.972625 |
Energy at 298.15K | -409.975597 |
HF Energy | -409.414741 |
Nuclear repulsion energy | 201.735226 |
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' | 3608 | 3508 | 44.72 | |||
2 | A' | 1515 | 1473 | 191.48 | |||
3 | A' | 1332 | 1295 | 382.29 | |||
4 | A' | 1164 | 1132 | 249.86 | |||
5 | A' | 883 | 858 | 0.65 | |||
6 | A' | 615 | 598 | 12.41 | |||
7 | A' | 583 | 567 | 31.08 | |||
8 | A' | 432 | 420 | 4.83 | |||
9 | A" | 1324 | 1287 | 372.18 | |||
10 | A" | 613 | 596 | 28.77 | |||
11 | A" | 444 | 432 | 22.53 | |||
12 | A" | 189 | 184 | 150.08 |
A | B | C |
---|---|---|
0.18331 | 0.18034 | 0.17964 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.005 | 0.021 | 0.000 |
O2 | -1.058 | 0.886 | 0.000 |
F3 | 1.142 | 0.750 | 0.000 |
F4 | 0.005 | -0.798 | 1.098 |
F5 | 0.005 | -0.798 | -1.098 |
H6 | -1.918 | 0.401 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3707 | 1.3507 | 1.3693 | 1.3693 | 1.9603 | O2 | 1.3707 | 2.2040 | 2.2739 | 2.2739 | 0.9877 | F3 | 1.3507 | 2.2040 | 2.2119 | 2.2119 | 3.0798 | F4 | 1.3693 | 2.2739 | 2.2119 | 2.1958 | 2.5179 | F5 | 1.3693 | 2.2739 | 2.2119 | 2.1958 | 2.5179 | H6 | 1.9603 | 0.9877 | 3.0798 | 2.5179 | 2.5179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 111.407 | O2 | C1 | F3 | 108.166 | |
O2 | C1 | F4 | 112.171 | O2 | C1 | F5 | 112.171 | |
F3 | C1 | F4 | 108.821 | F3 | C1 | F5 | 108.821 | |
F4 | C1 | F5 | 106.605 |