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 | -835.633000 |
Energy at 298.15K | -835.636929 |
HF Energy | -834.708299 |
Nuclear repulsion energy | 322.880499 |
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' | 3177 | 2993 | 6.72 | |||
2 | A' | 1531 | 1443 | 20.17 | |||
3 | A' | 1430 | 1348 | 61.72 | |||
4 | A' | 1341 | 1263 | 136.90 | |||
5 | A' | 1226 | 1155 | 244.24 | |||
6 | A' | 891 | 840 | 28.34 | |||
7 | A' | 834 | 785 | 16.43 | |||
8 | A' | 647 | 610 | 25.88 | |||
9 | A' | 539 | 508 | 6.13 | |||
10 | A' | 365 | 344 | 0.65 | |||
11 | A' | 191 | 180 | 1.61 | |||
12 | A" | 3250 | 3063 | 0.03 | |||
13 | A" | 1369 | 1290 | 146.74 | |||
14 | A" | 1181 | 1113 | 104.00 | |||
15 | A" | 959 | 903 | 11.40 | |||
16 | A" | 532 | 501 | 1.94 | |||
17 | A" | 358 | 337 | 1.30 | |||
18 | A" | 111 | 105 | 3.15 |
A | B | C |
---|---|---|
0.17590 | 0.06008 | 0.05951 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.861 | 0.487 | 0.000 |
C2 | 0.646 | 0.427 | 0.000 |
Cl3 | -1.576 | -1.128 | 0.000 |
H4 | -1.183 | 1.023 | 0.892 |
H5 | -1.183 | 1.023 | -0.892 |
F6 | 1.128 | 1.691 | 0.000 |
F7 | 1.128 | -0.198 | 1.088 |
F8 | 1.128 | -0.198 | -1.088 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5081 | 1.7658 | 1.0895 | 1.0895 | 2.3244 | 2.3676 | 2.3676 | C2 | 1.5081 | 2.7120 | 2.1205 | 2.1205 | 1.3525 | 1.3438 | 1.3438 | Cl3 | 1.7658 | 2.7120 | 2.3615 | 2.3615 | 3.9055 | 3.0588 | 3.0588 | H4 | 1.0895 | 2.1205 | 2.3615 | 1.7839 | 2.5649 | 2.6207 | 3.2786 | H5 | 1.0895 | 2.1205 | 2.3615 | 1.7839 | 2.5649 | 3.2786 | 2.6207 | F6 | 2.3244 | 1.3525 | 3.9055 | 2.5649 | 2.5649 | 2.1799 | 2.1799 | F7 | 2.3676 | 1.3438 | 3.0588 | 2.6207 | 3.2786 | 2.1799 | 2.1756 | F8 | 2.3676 | 1.3438 | 3.0588 | 3.2786 | 2.6207 | 2.1799 | 2.1756 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.573 | C1 | C2 | F7 | 112.108 | |
C1 | C2 | F8 | 112.108 | C2 | C1 | Cl3 | 111.625 | |
C2 | C1 | H4 | 108.356 | C2 | C1 | H5 | 108.356 | |
Cl3 | C1 | H4 | 109.294 | Cl3 | C1 | H5 | 109.294 | |
H4 | C1 | H5 | 109.897 | F6 | C2 | F7 | 107.895 | |
F6 | C2 | F8 | 107.895 | F7 | C2 | F8 | 108.096 |