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 | -824.845598 |
Energy at 298.15K | -824.848898 |
HF Energy | -824.680433 |
Nuclear repulsion energy | 311.234909 |
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' | 3408 | 2971 | 0.80 | |||
2 | A' | 1642 | 1432 | 2.95 | |||
3 | A' | 1453 | 1267 | 10.44 | |||
4 | A' | 1370 | 1194 | 64.87 | |||
5 | A' | 1252 | 1092 | 109.79 | |||
6 | A' | 932 | 813 | 12.84 | |||
7 | A' | 837 | 730 | 5.98 | |||
8 | A' | 595 | 519 | 23.45 | |||
9 | A' | 493 | 430 | 7.96 | |||
10 | A' | 335 | 292 | 0.15 | |||
11 | A' | 159 | 139 | 1.58 | |||
12 | A" | 3534 | 3082 | 0.51 | |||
13 | A" | 1457 | 1270 | 84.57 | |||
14 | A" | 1222 | 1066 | 8.07 | |||
15 | A" | 956 | 834 | 0.64 | |||
16 | A" | 486 | 423 | 4.10 | |||
17 | A" | 325 | 283 | 0.73 | |||
18 | A" | 51 | 44 | 3.16 |
A | B | C |
---|---|---|
0.16410 | 0.05574 | 0.05523 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.925 | 0.498 | 0.000 |
C2 | 0.679 | 0.462 | 0.000 |
Cl3 | -1.611 | -1.196 | 0.000 |
H4 | -1.287 | 1.024 | 0.907 |
H5 | -1.287 | 1.024 | -0.907 |
F6 | 1.164 | 1.767 | 0.000 |
F7 | 1.164 | -0.188 | 1.128 |
F8 | 1.164 | -0.188 | -1.128 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6048 | 1.8275 | 1.1085 | 1.1085 | 2.4445 | 2.4717 | 2.4717 | C2 | 1.6048 | 2.8266 | 2.2364 | 2.2364 | 1.3924 | 1.3888 | 1.3888 | Cl3 | 1.8275 | 2.8266 | 2.4195 | 2.4195 | 4.0592 | 3.1604 | 3.1604 | H4 | 1.1085 | 2.2364 | 2.4195 | 1.8136 | 2.7168 | 2.7429 | 3.4078 | H5 | 1.1085 | 2.2364 | 2.4195 | 1.8136 | 2.7168 | 3.4078 | 2.7429 | F6 | 2.4445 | 1.3924 | 4.0592 | 2.7168 | 2.7168 | 2.2566 | 2.2566 | F7 | 2.4717 | 1.3888 | 3.1604 | 2.7429 | 3.4078 | 2.2566 | 2.2551 | F8 | 2.4717 | 1.3888 | 3.1604 | 3.4078 | 2.7429 | 2.2566 | 2.2551 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.086 | C1 | C2 | F7 | 111.104 | |
C1 | C2 | F8 | 111.104 | C2 | C1 | Cl3 | 110.715 | |
C2 | C1 | H4 | 109.668 | C2 | C1 | H5 | 109.668 | |
Cl3 | C1 | H4 | 108.494 | Cl3 | C1 | H5 | 108.494 | |
H4 | C1 | H5 | 109.776 | F6 | C2 | F7 | 108.457 | |
F6 | C2 | F8 | 108.457 | F7 | C2 | F8 | 108.558 |