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 | -1376.324982 |
Energy at 298.15K | -1376.326191 |
HF Energy | -1376.122494 |
Nuclear repulsion energy | 585.043513 |
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 | 1300 | 1133 | 0.00 | |||
2 | Ag | 1076 | 938 | 0.00 | |||
3 | Ag | 694 | 605 | 0.00 | |||
4 | Ag | 429 | 374 | 0.00 | |||
5 | Ag | 327 | 285 | 0.00 | |||
6 | Ag | 222 | 194 | 0.00 | |||
7 | Au | 1380 | 1203 | 139.71 | |||
8 | Au | 342 | 298 | 8.51 | |||
9 | Au | 175 | 153 | 2.03 | |||
10 | Au | 27 | 23 | 0.89 | |||
11 | Bg | 1422 | 1240 | 0.00 | |||
12 | Bg | 512 | 447 | 0.00 | |||
13 | Bg | 283 | 247 | 0.00 | |||
14 | Bu | 1228 | 1071 | 187.42 | |||
15 | Bu | 840 | 733 | 268.18 | |||
16 | Bu | 571 | 498 | 31.75 | |||
17 | Bu | 408 | 355 | 1.08 | |||
18 | Bu | 131 | 114 | 3.35 |
A | B | C |
---|---|---|
0.06645 | 0.03567 | 0.03158 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.230 | 0.792 | 0.000 |
C2 | 0.230 | -0.792 | 0.000 |
Cl3 | -2.112 | 0.799 | 0.000 |
Cl4 | 2.112 | -0.799 | 0.000 |
F5 | 0.230 | 1.437 | 1.125 |
F6 | 0.230 | 1.437 | -1.125 |
F7 | -0.230 | -1.437 | 1.125 |
F8 | -0.230 | -1.437 | -1.125 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6493 | 1.8817 | 2.8310 | 1.3764 | 1.3764 | 2.4971 | 2.4971 | C2 | 1.6493 | 2.8310 | 1.8817 | 2.4971 | 2.4971 | 1.3764 | 1.3764 | Cl3 | 1.8817 | 2.8310 | 4.5155 | 2.6750 | 2.6750 | 3.1320 | 3.1320 | Cl4 | 2.8310 | 1.8817 | 4.5155 | 3.1320 | 3.1320 | 2.6750 | 2.6750 | F5 | 1.3764 | 2.4971 | 2.6750 | 3.1320 | 2.2509 | 2.9109 | 3.6797 | F6 | 1.3764 | 2.4971 | 2.6750 | 3.1320 | 2.2509 | 3.6797 | 2.9109 | F7 | 2.4971 | 1.3764 | 3.1320 | 2.6750 | 2.9109 | 3.6797 | 2.2509 | F8 | 2.4971 | 1.3764 | 3.1320 | 2.6750 | 3.6797 | 2.9109 | 2.2509 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 106.414 | C1 | C2 | F7 | 110.921 | |
C1 | C2 | F8 | 110.921 | C2 | C1 | Cl3 | 106.414 | |
C2 | C1 | F5 | 110.921 | C2 | C1 | F6 | 110.921 | |
Cl3 | C1 | F5 | 109.404 | Cl3 | C1 | F6 | 109.404 | |
Cl4 | C2 | F7 | 109.404 | Cl4 | C2 | F8 | 109.404 | |
F5 | C1 | F6 | 109.710 | F7 | C2 | F8 | 109.710 |