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 | -1395.979037 |
Energy at 298.15K | -1395.980951 |
HF Energy | -1395.979037 |
Nuclear repulsion energy | 611.207119 |
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 | 1277 | 1232 | 0.00 | |||
2 | Ag | 1018 | 982 | 0.00 | |||
3 | Ag | 699 | 674 | 0.00 | |||
4 | Ag | 425 | 410 | 0.00 | |||
5 | Ag | 350 | 338 | 0.00 | |||
6 | Ag | 241 | 233 | 0.00 | |||
7 | Au | 1224 | 1181 | 330.40 | |||
8 | Au | 360 | 348 | 0.81 | |||
9 | Au | 200 | 193 | 1.45 | |||
10 | Au | 58 | 56 | 0.02 | |||
11 | Bg | 1202 | 1160 | 0.00 | |||
12 | Bg | 533 | 515 | 0.00 | |||
13 | Bg | 308 | 297 | 0.00 | |||
14 | Bu | 1150 | 1110 | 320.94 | |||
15 | Bu | 807 | 779 | 410.03 | |||
16 | Bu | 600 | 579 | 11.77 | |||
17 | Bu | 420 | 406 | 0.16 | |||
18 | Bu | 155 | 149 | 1.16 |
A | B | C |
---|---|---|
0.07359 | 0.03846 | 0.03453 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.234 | 0.744 | 0.000 |
C2 | 0.234 | -0.744 | 0.000 |
Cl3 | -2.010 | 0.812 | 0.000 |
Cl4 | 2.010 | -0.812 | 0.000 |
F5 | 0.234 | 1.353 | 1.089 |
F6 | 0.234 | 1.353 | -1.089 |
F7 | -0.234 | -1.353 | 1.089 |
F8 | -0.234 | -1.353 | -1.089 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5606 | 1.7765 | 2.7310 | 1.3326 | 1.3326 | 2.3634 | 2.3634 | C2 | 1.5606 | 2.7310 | 1.7765 | 2.3634 | 2.3634 | 1.3326 | 1.3326 | Cl3 | 1.7765 | 2.7310 | 4.3351 | 2.5520 | 2.5520 | 3.0045 | 3.0045 | Cl4 | 2.7310 | 1.7765 | 4.3351 | 3.0045 | 3.0045 | 2.5520 | 2.5520 | F5 | 1.3326 | 2.3634 | 2.5520 | 3.0045 | 2.1772 | 2.7472 | 3.5053 | F6 | 1.3326 | 2.3634 | 2.5520 | 3.0045 | 2.1772 | 3.5053 | 2.7472 | F7 | 2.3634 | 1.3326 | 3.0045 | 2.5520 | 2.7472 | 3.5053 | 2.1772 | F8 | 2.3634 | 1.3326 | 3.0045 | 2.5520 | 3.5053 | 2.7472 | 2.1772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 109.675 | C1 | C2 | F7 | 109.291 | |
C1 | C2 | F8 | 109.291 | C2 | C1 | Cl3 | 109.675 | |
C2 | C1 | F5 | 109.291 | C2 | C1 | F6 | 109.291 | |
Cl3 | C1 | F5 | 109.509 | Cl3 | C1 | F6 | 109.509 | |
Cl4 | C2 | F7 | 109.509 | Cl4 | C2 | F8 | 109.509 | |
F5 | C1 | F6 | 109.553 | F7 | C2 | F8 | 109.553 |