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 | -375.597717 |
Energy at 298.15K | -375.599521 |
HF Energy | -374.720519 |
Nuclear repulsion energy | 173.072374 |
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' | 3324 | 3151 | 9.66 | |||
2 | A' | 1841 | 1745 | 75.69 | |||
3 | A' | 1396 | 1323 | 121.85 | |||
4 | A' | 1299 | 1231 | 199.96 | |||
5 | A' | 1196 | 1134 | 165.14 | |||
6 | A' | 948 | 899 | 59.99 | |||
7 | A' | 633 | 600 | 3.41 | |||
8 | A' | 493 | 467 | 2.51 | |||
9 | A' | 237 | 224 | 4.98 | |||
10 | A" | 767 | 727 | 35.11 | |||
11 | A" | 563 | 534 | 0.29 | |||
12 | A" | 309 | 293 | 4.83 |
A | B | C |
---|---|---|
0.35381 | 0.12851 | 0.09427 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.433 | 0.000 |
C2 | -0.704 | -0.689 | 0.000 |
F3 | 1.314 | 0.502 | 0.000 |
F4 | -0.561 | 1.629 | 0.000 |
F5 | -0.085 | -1.881 | 0.000 |
H6 | -1.780 | -0.710 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3250 | 1.3156 | 1.3208 | 2.3153 | 2.1154 | C2 | 1.3250 | 2.3436 | 2.3224 | 1.3426 | 1.0758 | F3 | 1.3156 | 2.3436 | 2.1872 | 2.7635 | 3.3228 | F4 | 1.3208 | 2.3224 | 2.1872 | 3.5415 | 2.6374 | F5 | 2.3153 | 1.3426 | 2.7635 | 3.5415 | 2.0595 | H6 | 2.1154 | 1.0758 | 3.3228 | 2.6374 | 2.0595 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.442 | C1 | C2 | H6 | 123.222 | |
C2 | C1 | F3 | 125.133 | C2 | C1 | F4 | 122.751 | |
F3 | C1 | F4 | 112.117 | F5 | C2 | H6 | 116.336 |