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 | -835.638364 |
Energy at 298.15K | -835.642280 |
HF Energy | -834.708275 |
Nuclear repulsion energy | 322.248195 |
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' | 3145 | 2995 | 7.82 | |||
2 | A' | 1523 | 1450 | 21.15 | |||
3 | A' | 1429 | 1360 | 64.02 | |||
4 | A' | 1345 | 1281 | 134.33 | |||
5 | A' | 1236 | 1177 | 237.73 | |||
6 | A' | 885 | 843 | 25.18 | |||
7 | A' | 827 | 787 | 18.61 | |||
8 | A' | 647 | 616 | 27.58 | |||
9 | A' | 538 | 513 | 6.69 | |||
10 | A' | 363 | 346 | 0.59 | |||
11 | A' | 190 | 181 | 1.65 | |||
12 | A" | 3212 | 3058 | 0.62 | |||
13 | A" | 1375 | 1309 | 160.89 | |||
14 | A" | 1179 | 1122 | 88.66 | |||
15 | A" | 956 | 910 | 9.63 | |||
16 | A" | 533 | 508 | 2.30 | |||
17 | A" | 356 | 339 | 1.22 | |||
18 | A" | 108 | 103 | 3.20 |
A | B | C |
---|---|---|
0.17584 | 0.05970 | 0.05912 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.862 | 0.489 | 0.000 |
C2 | 0.650 | 0.428 | 0.000 |
Cl3 | -1.584 | -1.132 | 0.000 |
H4 | -1.185 | 1.026 | 0.894 |
H5 | -1.185 | 1.026 | -0.894 |
F6 | 1.132 | 1.691 | 0.000 |
F7 | 1.132 | -0.196 | 1.087 |
F8 | 1.132 | -0.196 | -1.087 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5128 | 1.7743 | 1.0920 | 1.0920 | 2.3282 | 2.3720 | 2.3720 | C2 | 1.5128 | 2.7246 | 2.1270 | 2.1270 | 1.3517 | 1.3435 | 1.3435 | Cl3 | 1.7743 | 2.7246 | 2.3693 | 2.3693 | 3.9172 | 3.0712 | 3.0712 | H4 | 1.0920 | 2.1270 | 2.3693 | 1.7881 | 2.5714 | 2.6270 | 3.2848 | H5 | 1.0920 | 2.1270 | 2.3693 | 1.7881 | 2.5714 | 3.2848 | 2.6270 | F6 | 2.3282 | 1.3517 | 3.9172 | 2.5714 | 2.5714 | 2.1783 | 2.1783 | F7 | 2.3720 | 1.3435 | 3.0712 | 2.6270 | 3.2848 | 2.1783 | 2.1748 | F8 | 2.3720 | 1.3435 | 3.0712 | 3.2848 | 2.6270 | 2.1783 | 2.1748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.606 | C1 | C2 | F7 | 112.154 | |
C1 | C2 | F8 | 112.154 | C2 | C1 | Cl3 | 111.722 | |
C2 | C1 | H4 | 108.411 | C2 | C1 | H5 | 108.411 | |
Cl3 | C1 | H4 | 109.180 | Cl3 | C1 | H5 | 109.180 | |
H4 | C1 | H5 | 109.921 | F6 | C2 | F7 | 107.844 | |
F6 | C2 | F8 | 107.844 | F7 | C2 | F8 | 108.064 |