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 | -108.570143 |
Energy at 298.15K | -108.574104 |
HF Energy | -107.614315 |
Nuclear repulsion energy | 149.570275 |
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 | 3183 | 3033 | 0.00 | |||
2 | Ag | 1508 | 1437 | 0.00 | |||
3 | Ag | 1178 | 1123 | 0.00 | |||
4 | Ag | 1121 | 1068 | 0.00 | |||
5 | Ag | 619 | 590 | 0.00 | |||
6 | Ag | 357 | 341 | 0.00 | |||
7 | Au | 1377 | 1312 | 37.62 | |||
8 | Au | 1157 | 1103 | 427.19 | |||
9 | Au | 205 | 195 | 2.81 | |||
10 | Au | 85 | 81 | 2.80 | |||
11 | Bg | 1408 | 1341 | 0.00 | |||
12 | Bg | 1123 | 1070 | 0.00 | |||
13 | Bg | 480 | 457 | 0.00 | |||
14 | Bu | 3192 | 3041 | 41.30 | |||
15 | Bu | 1336 | 1273 | 28.59 | |||
16 | Bu | 1133 | 1079 | 233.08 | |||
17 | Bu | 531 | 506 | 9.86 | |||
18 | Bu | 414 | 394 | 55.73 |
A | B | C |
---|---|---|
0.16685 | 0.10320 | 0.06753 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.251 | 0.725 | 0.000 |
C2 | 0.251 | -0.725 | 0.000 |
H3 | -1.342 | 0.798 | 0.000 |
H4 | 1.342 | -0.798 | 0.000 |
F5 | 0.251 | 1.355 | 1.110 |
F6 | 0.251 | 1.355 | -1.110 |
F7 | -0.251 | -1.355 | 1.110 |
F8 | -0.251 | -1.355 | -1.110 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5347 | 1.0931 | 2.2036 | 1.3715 | 1.3715 | 2.3578 | 2.3578 | C2 | 1.5347 | 2.2036 | 1.0931 | 2.3578 | 2.3578 | 1.3715 | 1.3715 | H3 | 1.0931 | 2.2036 | 3.1219 | 2.0197 | 2.0197 | 2.6565 | 2.6565 | H4 | 2.2036 | 1.0931 | 3.1219 | 2.6565 | 2.6565 | 2.0197 | 2.0197 | F5 | 1.3715 | 2.3578 | 2.0197 | 2.6565 | 2.2204 | 2.7560 | 3.5391 | F6 | 1.3715 | 2.3578 | 2.0197 | 2.6565 | 2.2204 | 3.5391 | 2.7560 | F7 | 2.3578 | 1.3715 | 2.6565 | 2.0197 | 2.7560 | 3.5391 | 2.2204 | F8 | 2.3578 | 1.3715 | 2.6565 | 2.0197 | 3.5391 | 2.7560 | 2.2204 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.903 | C1 | C2 | F7 | 108.317 | |
C1 | C2 | F8 | 108.317 | C2 | C1 | H3 | 112.903 | |
C2 | C1 | F5 | 108.317 | C2 | C1 | F6 | 108.317 | |
H3 | C1 | F5 | 109.548 | H3 | C1 | F6 | 109.548 | |
H4 | C2 | F7 | 109.548 | H4 | C2 | F8 | 109.548 | |
F5 | C1 | F6 | 108.086 | F7 | C2 | F8 | 108.086 |