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 | -1194.486463 |
Energy at 298.15K | -1194.487089 |
HF Energy | -1193.564822 |
Nuclear repulsion energy | 348.981169 |
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 | 1831 | 1735 | 0.00 | |||
2 | Ag | 1262 | 1196 | 0.00 | |||
3 | Ag | 653 | 619 | 0.00 | |||
4 | Ag | 437 | 414 | 0.00 | |||
5 | Ag | 295 | 280 | 0.00 | |||
6 | Au | 383 | 363 | 1.70 | |||
7 | Au | 139 | 132 | 0.20 | |||
8 | Bg | 564 | 535 | 0.00 | |||
9 | Bu | 1285 | 1218 | 307.03 | |||
10 | Bu | 907 | 859 | 174.11 | |||
11 | Bu | 433 | 410 | 3.57 | |||
12 | Bu | 180 | 170 | 2.48 |
A | B | C |
---|---|---|
0.14179 | 0.04990 | 0.03691 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.068 | 0.666 | 0.000 |
C2 | 0.068 | -0.666 | 0.000 |
F3 | -1.263 | 1.244 | 0.000 |
F4 | 1.263 | -1.244 | 0.000 |
Cl5 | 1.263 | 1.753 | 0.000 |
Cl6 | -1.263 | -1.753 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3397 | 1.3274 | 2.3287 | 1.7185 | 2.6983 | C2 | 1.3397 | 2.3287 | 1.3274 | 2.6983 | 1.7185 | F3 | 1.3274 | 2.3287 | 3.5461 | 2.5772 | 2.9970 | F4 | 2.3287 | 1.3274 | 3.5461 | 2.9970 | 2.5772 | Cl5 | 1.7185 | 2.6983 | 2.5772 | 2.9970 | 4.3213 | Cl6 | 2.6983 | 1.7185 | 2.9970 | 2.5772 | 4.3213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.645 | C1 | C2 | Cl6 | 123.372 | |
C2 | C1 | F3 | 121.645 | C2 | C1 | Cl5 | 123.372 | |
F3 | C1 | Cl5 | 114.983 | F4 | C2 | Cl6 | 114.983 |