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 | -1393.998080 |
Energy at 298.15K | -1394.000354 |
HF Energy | -1392.604019 |
Nuclear repulsion energy | 613.635274 |
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 | 1340 | 1283 | 0.00 | |||
2 | Ag | 1122 | 1074 | 0.00 | |||
3 | Ag | 720 | 689 | 0.00 | |||
4 | Ag | 459 | 439 | 0.00 | |||
5 | Ag | 368 | 352 | 0.00 | |||
6 | Ag | 264 | 253 | 0.00 | |||
7 | Au | 1258 | 1205 | 399.85 | |||
8 | Au | 390 | 373 | 0.67 | |||
9 | Au | 231 | 221 | 2.18 | |||
10 | Au | 73 | 70 | 0.31 | |||
11 | Bg | 1250 | 1197 | 0.00 | |||
12 | Bg | 557 | 533 | 0.00 | |||
13 | Bg | 338 | 324 | 0.00 | |||
14 | Bu | 1186 | 1135 | 399.52 | |||
15 | Bu | 883 | 846 | 370.35 | |||
16 | Bu | 619 | 593 | 14.82 | |||
17 | Bu | 451 | 432 | 2.51 | |||
18 | Bu | 176 | 169 | 1.50 |
A | B | C |
---|---|---|
0.07417 | 0.03875 | 0.03486 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.241 | 0.737 | 0.000 |
C2 | 0.241 | -0.737 | 0.000 |
Cl3 | -1.998 | 0.823 | 0.000 |
Cl4 | 1.998 | -0.823 | 0.000 |
F5 | 0.241 | 1.349 | 1.085 |
F6 | 0.241 | 1.349 | -1.085 |
F7 | -0.241 | -1.349 | 1.085 |
F8 | -0.241 | -1.349 | -1.085 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5498 | 1.7592 | 2.7278 | 1.3353 | 1.3353 | 2.3509 | 2.3509 | C2 | 1.5498 | 2.7278 | 1.7592 | 2.3509 | 2.3509 | 1.3353 | 1.3353 | Cl3 | 1.7592 | 2.7278 | 4.3208 | 2.5422 | 2.5422 | 2.9968 | 2.9968 | Cl4 | 2.7278 | 1.7592 | 4.3208 | 2.9968 | 2.9968 | 2.5422 | 2.5422 | F5 | 1.3353 | 2.3509 | 2.5422 | 2.9968 | 2.1693 | 2.7407 | 3.4953 | F6 | 1.3353 | 2.3509 | 2.5422 | 2.9968 | 2.1693 | 3.4953 | 2.7407 | F7 | 2.3509 | 1.3353 | 2.9968 | 2.5422 | 2.7407 | 3.4953 | 2.1693 | F8 | 2.3509 | 1.3353 | 2.9968 | 2.5422 | 3.4953 | 2.7407 | 2.1693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 110.892 | C1 | C2 | F7 | 108.915 | |
C1 | C2 | F8 | 108.915 | C2 | C1 | Cl3 | 110.892 | |
C2 | C1 | F5 | 108.915 | C2 | C1 | F6 | 108.915 | |
Cl3 | C1 | F5 | 109.718 | Cl3 | C1 | F6 | 109.718 | |
Cl4 | C2 | F7 | 109.718 | Cl4 | C2 | F8 | 109.718 | |
F5 | C1 | F6 | 108.642 | F7 | C2 | F8 | 108.642 |