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 | -476.304594 |
Energy at 298.15K | -476.308636 |
HF Energy | -474.834806 |
Nuclear repulsion energy | 267.083780 |
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 | 3126 | 3010 | ||||
2 | Ag | 1496 | 1441 | ||||
3 | Ag | 1186 | 1142 | ||||
4 | Ag | 1129 | 1087 | ||||
5 | Ag | 633 | 609 | ||||
6 | Ag | 367 | 354 | ||||
7 | Au | 1379 | 1328 | ||||
8 | Au | 1177 | 1134 | ||||
9 | Au | 207 | 200 | ||||
10 | Au | 90 | 86 | ||||
11 | Bg | 1407 | 1355 | ||||
12 | Bg | 1142 | 1099 | ||||
13 | Bg | 490 | 472 | ||||
14 | Bu | 3138 | 3022 | ||||
15 | Bu | 1345 | 1295 | ||||
16 | Bu | 1150 | 1107 | ||||
17 | Bu | 548 | 527 | ||||
18 | Bu | 412 | 396 |
A | B | C |
---|---|---|
0.17105 | 0.10596 | 0.06924 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.244 | 0.716 | 0.000 |
C2 | 0.244 | -0.716 | 0.000 |
H3 | -1.328 | 0.774 | 0.000 |
H4 | 1.328 | -0.774 | 0.000 |
F5 | 0.244 | 1.338 | 1.097 |
F6 | 0.244 | 1.338 | -1.097 |
F7 | -0.244 | -1.338 | 1.097 |
F8 | -0.244 | -1.338 | -1.097 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5138 | 1.0857 | 2.1663 | 1.3521 | 1.3521 | 2.3290 | 2.3290 | C2 | 1.5138 | 2.1663 | 1.0857 | 2.3290 | 2.3290 | 1.3521 | 1.3521 | H3 | 1.0857 | 2.1663 | 3.0743 | 1.9986 | 1.9986 | 2.6150 | 2.6150 | H4 | 2.1663 | 1.0857 | 3.0743 | 2.6150 | 2.6150 | 1.9986 | 1.9986 | F5 | 1.3521 | 2.3290 | 1.9986 | 2.6150 | 2.1940 | 2.7202 | 3.4948 | F6 | 1.3521 | 2.3290 | 1.9986 | 2.6150 | 2.1940 | 3.4948 | 2.7202 | F7 | 2.3290 | 1.3521 | 2.6150 | 1.9986 | 2.7202 | 3.4948 | 2.1940 | F8 | 2.3290 | 1.3521 | 2.6150 | 1.9986 | 3.4948 | 2.7202 | 2.1940 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.830 | C1 | C2 | F7 | 108.586 | |
C1 | C2 | F8 | 108.586 | C2 | C1 | H3 | 111.830 | |
C2 | C1 | F5 | 108.586 | C2 | C1 | F6 | 108.586 | |
H3 | C1 | F5 | 109.654 | H3 | C1 | F6 | 109.654 | |
H4 | C2 | F7 | 109.654 | H4 | C2 | F8 | 109.654 | |
F5 | C1 | F6 | 108.458 | F7 | C2 | F8 | 108.458 |