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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1195.014372 |
Energy at 298.15K | -1195.007538 |
HF Energy | -1193.507662 |
Nuclear repulsion energy | 353.160201 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1984 | 1869 | 0.00 | |||
2 | Ag | 1353 | 1275 | 0.00 | |||
3 | Ag | 701 | 660 | 0.00 | |||
4 | Ag | 466 | 439 | 0.00 | |||
5 | Ag | 316 | 297 | 0.00 | |||
6 | Au | 419 | 394 | 4.57 | |||
7 | Au | 152 | 143 | 0.14 | |||
8 | Bg | 649 | 612 | 0.00 | |||
9 | Bu | 1366 | 1287 | 350.17 | |||
10 | Bu | 968 | 912 | 200.33 | |||
11 | Bu | 461 | 434 | 4.03 | |||
12 | Bu | 194 | 183 | 3.02 |
A | B | C |
---|---|---|
0.14150 | 0.05054 | 0.03724 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.666 | 0.000 |
C2 | 0.058 | -0.666 | 0.000 |
F3 | -1.263 | 1.246 | 0.000 |
F4 | 1.263 | -1.246 | 0.000 |
Cl5 | 1.263 | 1.736 | 0.000 |
Cl6 | -1.263 | -1.736 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3369 | 1.3377 | 2.3243 | 1.7001 | 2.6871 | C2 | 1.3369 | 2.3243 | 1.3377 | 2.6871 | 1.7001 | F3 | 1.3377 | 2.3243 | 3.5491 | 2.5734 | 2.9821 | F4 | 2.3243 | 1.3377 | 3.5491 | 2.9821 | 2.5734 | Cl5 | 1.7001 | 2.6871 | 2.5734 | 2.9821 | 4.2935 | Cl6 | 2.6871 | 1.7001 | 2.9821 | 2.5734 | 4.2935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.341 | C1 | C2 | Cl6 | 124.361 | |
C2 | C1 | F3 | 121.341 | C2 | C1 | Cl5 | 124.361 | |
F3 | C1 | Cl5 | 114.298 | F4 | C2 | Cl6 | 114.298 |