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 | -1393.730278 |
Energy at 298.15K | -1393.732545 |
HF Energy | -1392.448014 |
Nuclear repulsion energy | 613.860609 |
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 | 1354 | 1262 | 0.00 | |||
2 | Ag | 1136 | 1058 | 0.00 | |||
3 | Ag | 718 | 669 | 0.00 | |||
4 | Ag | 463 | 431 | 0.00 | |||
5 | Ag | 364 | 339 | 0.00 | |||
6 | Ag | 263 | 245 | 0.00 | |||
7 | Au | 1252 | 1166 | 362.92 | |||
8 | Au | 389 | 362 | 0.35 | |||
9 | Au | 228 | 213 | 1.46 | |||
10 | Au | 78 | 72 | 0.53 | |||
11 | Bg | 1241 | 1156 | 0.00 | |||
12 | Bg | 557 | 519 | 0.00 | |||
13 | Bg | 336 | 313 | 0.00 | |||
14 | Bu | 1188 | 1107 | 378.27 | |||
15 | Bu | 896 | 835 | 328.28 | |||
16 | Bu | 609 | 568 | 15.12 | |||
17 | Bu | 450 | 419 | 5.08 | |||
18 | Bu | 174 | 163 | 1.57 |
A | B | C |
---|---|---|
0.07382 | 0.03894 | 0.03503 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.240 | 0.736 | 0.000 |
C2 | 0.240 | -0.736 | 0.000 |
Cl3 | -1.997 | 0.804 | 0.000 |
Cl4 | 1.997 | -0.804 | 0.000 |
F5 | 0.240 | 1.349 | 1.090 |
F6 | 0.240 | 1.349 | -1.090 |
F7 | -0.240 | -1.349 | 1.090 |
F8 | -0.240 | -1.349 | -1.090 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5488 | 1.7582 | 2.7156 | 1.3385 | 1.3385 | 2.3524 | 2.3524 | C2 | 1.5488 | 2.7156 | 1.7582 | 2.3524 | 2.3524 | 1.3385 | 1.3385 | Cl3 | 1.7582 | 2.7156 | 4.3049 | 2.5465 | 2.5465 | 2.9846 | 2.9846 | Cl4 | 2.7156 | 1.7582 | 4.3049 | 2.9846 | 2.9846 | 2.5465 | 2.5465 | F5 | 1.3385 | 2.3524 | 2.5465 | 2.9846 | 2.1790 | 2.7394 | 3.5003 | F6 | 1.3385 | 2.3524 | 2.5465 | 2.9846 | 2.1790 | 3.5003 | 2.7394 | F7 | 2.3524 | 1.3385 | 2.9846 | 2.5465 | 2.7394 | 3.5003 | 2.1790 | F8 | 2.3524 | 1.3385 | 2.9846 | 2.5465 | 3.5003 | 2.7394 | 2.1790 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 110.240 | C1 | C2 | F7 | 108.906 | |
C1 | C2 | F8 | 108.906 | C2 | C1 | Cl3 | 110.240 | |
C2 | C1 | F5 | 108.906 | C2 | C1 | F6 | 108.906 | |
Cl3 | C1 | F5 | 109.896 | Cl3 | C1 | F6 | 109.896 | |
Cl4 | C2 | F7 | 109.896 | Cl4 | C2 | F8 | 109.896 | |
F5 | C1 | F6 | 108.968 | F7 | C2 | F8 | 108.968 |