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 | -88.903972 |
Energy at 298.15K | -88.904404 |
HF Energy | -88.017650 |
Nuclear repulsion energy | 119.520648 |
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 | 1732 | 1650 | 0.00 | |||
2 | Ag | 1213 | 1156 | 0.00 | |||
3 | Ag | 635 | 605 | 0.00 | |||
4 | Ag | 427 | 407 | 0.00 | |||
5 | Ag | 288 | 274 | 0.00 | |||
6 | Au | 349 | 333 | 0.61 | |||
7 | Au | 131 | 125 | 0.37 | |||
8 | Bg | 465 | 443 | 0.00 | |||
9 | Bu | 1229 | 1171 | 317.13 | |||
10 | Bu | 910 | 867 | 181.22 | |||
11 | Bu | 421 | 401 | 4.32 | |||
12 | Bu | 173 | 165 | 2.28 |
A | B | C |
---|---|---|
0.13967 | 0.04943 | 0.03651 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.673 | 0.000 |
C2 | 0.058 | -0.673 | 0.000 |
F3 | -1.271 | 1.258 | 0.000 |
F4 | 1.271 | -1.258 | 0.000 |
Cl5 | 1.271 | 1.759 | 0.000 |
Cl6 | -1.271 | -1.759 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3507 | 1.3469 | 2.3440 | 1.7160 | 2.7172 | C2 | 1.3507 | 2.3440 | 1.3469 | 2.7172 | 1.7160 | F3 | 1.3469 | 2.3440 | 3.5767 | 2.5908 | 3.0166 | F4 | 2.3440 | 1.3469 | 3.5767 | 3.0166 | 2.5908 | Cl5 | 1.7160 | 2.7172 | 2.5908 | 3.0166 | 4.3396 | Cl6 | 2.7172 | 1.7160 | 3.0166 | 2.5908 | 4.3396 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.674 | C1 | C2 | Cl6 | 124.327 | |
C2 | C1 | F3 | 120.674 | C2 | C1 | Cl5 | 124.327 | |
F3 | C1 | Cl5 | 114.999 | F4 | C2 | Cl6 | 114.999 |