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 | -475.741117 |
Energy at 298.15K | -475.745098 |
HF Energy | -474.670083 |
Nuclear repulsion energy | 265.212454 |
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 | 3122 | 3013 | ||||
2 | Ag | 1487 | 1436 | ||||
3 | Ag | 1177 | 1136 | ||||
4 | Ag | 1116 | 1077 | ||||
5 | Ag | 624 | 603 | ||||
6 | Ag | 363 | 350 | ||||
7 | Au | 1367 | 1320 | ||||
8 | Au | 1179 | 1138 | ||||
9 | Au | 202 | 195 | ||||
10 | Au | 82 | 79 | ||||
11 | Bg | 1394 | 1346 | ||||
12 | Bg | 1147 | 1107 | ||||
13 | Bg | 484 | 467 | ||||
14 | Bu | 3131 | 3022 | ||||
15 | Bu | 1319 | 1273 | ||||
16 | Bu | 1139 | 1099 | ||||
17 | Bu | 542 | 523 | ||||
18 | Bu | 405 | 391 |
A | B | C |
---|---|---|
0.16842 | 0.10469 | 0.06835 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.245 | 0.722 | 0.000 |
C2 | 0.245 | -0.722 | 0.000 |
H3 | -1.348 | 0.777 | 0.000 |
H4 | 1.348 | -0.777 | 0.000 |
F5 | 0.245 | 1.346 | 1.105 |
F6 | 0.245 | 1.346 | -1.105 |
F7 | -0.245 | -1.346 | 1.105 |
F8 | -0.245 | -1.346 | -1.105 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5241 | 1.1041 | 2.1868 | 1.3608 | 1.3608 | 2.3444 | 2.3444 | C2 | 1.5241 | 2.1868 | 1.1041 | 2.3444 | 2.3444 | 1.3608 | 1.3608 | H3 | 1.1041 | 2.1868 | 3.1112 | 2.0207 | 2.0207 | 2.6350 | 2.6350 | H4 | 2.1868 | 1.1041 | 3.1112 | 2.6350 | 2.6350 | 2.0207 | 2.0207 | F5 | 1.3608 | 2.3444 | 2.0207 | 2.6350 | 2.2108 | 2.7359 | 3.5175 | F6 | 1.3608 | 2.3444 | 2.0207 | 2.6350 | 2.2108 | 3.5175 | 2.7359 | F7 | 2.3444 | 1.3608 | 2.6350 | 2.0207 | 2.7359 | 3.5175 | 2.2108 | F8 | 2.3444 | 1.3608 | 2.6350 | 2.0207 | 3.5175 | 2.7359 | 2.2108 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.624 | C1 | C2 | F7 | 108.573 | |
C1 | C2 | F8 | 108.573 | C2 | C1 | H3 | 111.624 | |
C2 | C1 | F5 | 108.573 | C2 | C1 | F6 | 108.573 | |
H3 | C1 | F5 | 109.685 | H3 | C1 | F6 | 109.685 | |
H4 | C2 | F7 | 109.685 | H4 | C2 | F8 | 109.685 | |
F5 | C1 | F6 | 108.641 | F7 | C2 | F8 | 108.641 |