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 | -475.645853 |
Energy at 298.15K | -475.649886 |
HF Energy | -474.670099 |
Nuclear repulsion energy | 265.359627 |
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 | 3208 | 3023 | 0.00 | |||
2 | Ag | 1523 | 1435 | 0.00 | |||
3 | Ag | 1197 | 1127 | 0.00 | |||
4 | Ag | 1137 | 1071 | 0.00 | |||
5 | Ag | 629 | 593 | 0.00 | |||
6 | Ag | 364 | 343 | 0.00 | |||
7 | Au | 1392 | 1311 | 48.60 | |||
8 | Au | 1194 | 1125 | 401.15 | |||
9 | Au | 209 | 197 | 2.64 | |||
10 | Au | 90 | 85 | 2.81 | |||
11 | Bg | 1424 | 1342 | 0.00 | |||
12 | Bg | 1163 | 1096 | 0.00 | |||
13 | Bg | 492 | 463 | 0.00 | |||
14 | Bu | 3218 | 3032 | 29.69 | |||
15 | Bu | 1354 | 1276 | 34.28 | |||
16 | Bu | 1159 | 1092 | 231.33 | |||
17 | Bu | 539 | 508 | 12.51 | |||
18 | Bu | 422 | 398 | 57.94 |
A | B | C |
---|---|---|
0.16870 | 0.10479 | 0.06845 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.249 | 0.719 | 0.000 |
C2 | 0.249 | -0.719 | 0.000 |
H3 | -1.335 | 0.788 | 0.000 |
H4 | 1.335 | -0.788 | 0.000 |
F5 | 0.249 | 1.345 | 1.104 |
F6 | 0.249 | 1.345 | -1.104 |
F7 | -0.249 | -1.345 | 1.104 |
F8 | -0.249 | -1.345 | -1.104 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5209 | 1.0883 | 2.1857 | 1.3634 | 1.3634 | 2.3404 | 2.3404 | C2 | 1.5209 | 2.1857 | 1.0883 | 2.3404 | 2.3404 | 1.3634 | 1.3634 | H3 | 1.0883 | 2.1857 | 3.1001 | 2.0091 | 2.0091 | 2.6360 | 2.6360 | H4 | 2.1857 | 1.0883 | 3.1001 | 2.6360 | 2.6360 | 2.0091 | 2.0091 | F5 | 1.3634 | 2.3404 | 2.0091 | 2.6360 | 2.2085 | 2.7354 | 3.5157 | F6 | 1.3634 | 2.3404 | 2.0091 | 2.6360 | 2.2085 | 3.5157 | 2.7354 | F7 | 2.3404 | 1.3634 | 2.6360 | 2.0091 | 2.7354 | 3.5157 | 2.2085 | F8 | 2.3404 | 1.3634 | 2.6360 | 2.0091 | 3.5157 | 2.7354 | 2.2085 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.740 | C1 | C2 | F7 | 108.354 | |
C1 | C2 | F8 | 108.354 | C2 | C1 | H3 | 112.740 | |
C2 | C1 | F5 | 108.354 | C2 | C1 | F6 | 108.354 | |
H3 | C1 | F5 | 109.551 | H3 | C1 | F6 | 109.551 | |
H4 | C2 | F7 | 109.551 | H4 | C2 | F8 | 109.551 | |
F5 | C1 | F6 | 108.179 | F7 | C2 | F8 | 108.179 |