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 | -472.648217 |
Energy at 298.15K | -472.652209 |
HF Energy | -472.074674 |
Nuclear repulsion energy | 263.775454 |
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 | 3257 | 3031 | 0.00 | |||
2 | Ag | 1560 | 1452 | 0.00 | |||
3 | Ag | 1207 | 1123 | 0.00 | |||
4 | Ag | 1144 | 1065 | 0.00 | |||
5 | Ag | 620 | 577 | 0.00 | |||
6 | Ag | 359 | 334 | 0.00 | |||
7 | Au | 1481 | 1378 | 64.20 | |||
8 | Au | 1261 | 1174 | 214.18 | |||
9 | Au | 191 | 178 | 4.25 | |||
10 | Au | 89 | 83 | 3.18 | |||
11 | Bg | 1501 | 1397 | 0.00 | |||
12 | Bg | 1221 | 1136 | 0.00 | |||
13 | Bg | 493 | 459 | 0.00 | |||
14 | Bu | 3271 | 3044 | 42.28 | |||
15 | Bu | 1412 | 1314 | 33.23 | |||
16 | Bu | 1182 | 1100 | 168.32 | |||
17 | Bu | 531 | 494 | 17.75 | |||
18 | Bu | 404 | 376 | 71.37 |
A | B | C |
---|---|---|
0.16312 | 0.10577 | 0.06792 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.251 | 0.712 | 0.000 |
C2 | 0.251 | -0.712 | 0.000 |
H3 | -1.331 | 0.747 | 0.000 |
H4 | 1.331 | -0.747 | 0.000 |
F5 | 0.251 | 1.339 | 1.124 |
F6 | 0.251 | 1.339 | -1.124 |
F7 | -0.251 | -1.339 | 1.124 |
F8 | -0.251 | -1.339 | -1.124 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5089 | 1.0815 | 2.1521 | 1.3817 | 1.3817 | 2.3387 | 2.3387 | C2 | 1.5089 | 2.1521 | 1.0815 | 2.3387 | 2.3387 | 1.3817 | 1.3817 | H3 | 1.0815 | 2.1521 | 3.0538 | 2.0291 | 2.0291 | 2.6050 | 2.6050 | H4 | 2.1521 | 1.0815 | 3.0538 | 2.6050 | 2.6050 | 2.0291 | 2.0291 | F5 | 1.3817 | 2.3387 | 2.0291 | 2.6050 | 2.2489 | 2.7244 | 3.5327 | F6 | 1.3817 | 2.3387 | 2.0291 | 2.6050 | 2.2489 | 3.5327 | 2.7244 | F7 | 2.3387 | 1.3817 | 2.6050 | 2.0291 | 2.7244 | 3.5327 | 2.2489 | F8 | 2.3387 | 1.3817 | 2.6050 | 2.0291 | 3.5327 | 2.7244 | 2.2489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.289 | C1 | C2 | F7 | 107.930 | |
C1 | C2 | F8 | 107.930 | C2 | C1 | H3 | 111.289 | |
C2 | C1 | F5 | 107.930 | C2 | C1 | F6 | 107.930 | |
H3 | C1 | F5 | 110.330 | H3 | C1 | F6 | 110.330 | |
H4 | C2 | F7 | 110.330 | H4 | C2 | F8 | 110.330 | |
F5 | C1 | F6 | 108.946 | F7 | C2 | F8 | 108.946 |