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 | -231.456067 |
Energy at 298.15K | -231.459707 |
HF Energy | -230.592496 |
Nuclear repulsion energy | 173.973083 |
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 | 3268 | 3143 | ||||
2 | Ag | 3179 | 3057 | ||||
3 | Ag | 3164 | 3043 | ||||
4 | Ag | 2237 | 2152 | ||||
5 | Ag | 1655 | 1591 | ||||
6 | Ag | 1459 | 1403 | ||||
7 | Ag | 1339 | 1288 | ||||
8 | Ag | 1103 | 1060 | ||||
9 | Ag | 721 | 693 | ||||
10 | Ag | 517 | 497 | ||||
11 | Ag | 220 | 212 | ||||
12 | Au | 995 | 957 | ||||
13 | Au | 903 | 868 | ||||
14 | Au | 670 | 644 | ||||
15 | Au | 180 | 173 | ||||
16 | Au | 39 | 38 | ||||
17 | Bg | 992 | 954 | ||||
18 | Bg | 904 | 869 | ||||
19 | Bg | 653 | 627 | ||||
20 | Bg | 289 | 278 | ||||
21 | Bu | 3268 | 3143 | ||||
22 | Bu | 3179 | 3056 | ||||
23 | Bu | 3164 | 3043 | ||||
24 | Bu | 1680 | 1616 | ||||
25 | Bu | 1479 | 1422 | ||||
26 | Bu | 1337 | 1286 | ||||
27 | Bu | 1231 | 1184 | ||||
28 | Bu | 1025 | 985 | ||||
29 | Bu | 527 | 507 | ||||
30 | Bu | 110 | 106 |
A | B | C |
---|---|---|
0.85197 | 0.04501 | 0.04275 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.615 | 0.000 |
C2 | 0.000 | -0.615 | 0.000 |
C3 | 0.000 | 2.044 | 0.000 |
C4 | 0.000 | -2.044 | 0.000 |
C5 | 1.124 | 2.792 | 0.000 |
C6 | -1.124 | -2.792 | 0.000 |
H7 | -0.975 | 2.537 | 0.000 |
H8 | 0.975 | -2.537 | 0.000 |
H9 | 2.113 | 2.338 | 0.000 |
H10 | 1.071 | 3.879 | 0.000 |
H11 | -2.113 | -2.338 | 0.000 |
H12 | -1.071 | -3.879 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2294 | 1.4295 | 2.6589 | 2.4504 | 3.5875 | 2.1552 | 3.2989 | 2.7269 | 3.4355 | 3.6312 | 4.6196 | C2 | 1.2294 | 2.6589 | 1.4295 | 3.5875 | 2.4504 | 3.2989 | 2.1552 | 3.6312 | 4.6196 | 2.7269 | 3.4355 | C3 | 1.4295 | 2.6589 | 4.0884 | 1.3498 | 4.9653 | 1.0924 | 4.6836 | 2.1333 | 2.1244 | 4.8654 | 6.0193 | C4 | 2.6589 | 1.4295 | 4.0884 | 4.9653 | 1.3498 | 4.6836 | 1.0924 | 4.8654 | 6.0193 | 2.1333 | 2.1244 | C5 | 2.4504 | 3.5875 | 1.3498 | 4.9653 | 6.0197 | 2.1141 | 5.3311 | 1.0885 | 1.0881 | 6.0663 | 7.0230 | C6 | 3.5875 | 2.4504 | 4.9653 | 1.3498 | 6.0197 | 5.3311 | 2.1141 | 6.0663 | 7.0230 | 1.0885 | 1.0881 | H7 | 2.1552 | 3.2989 | 1.0924 | 4.6836 | 2.1141 | 5.3311 | 5.4354 | 3.0944 | 2.4468 | 5.0063 | 6.4166 | H8 | 3.2989 | 2.1552 | 4.6836 | 1.0924 | 5.3311 | 2.1141 | 5.4354 | 5.0063 | 6.4166 | 3.0944 | 2.4468 | H9 | 2.7269 | 3.6312 | 2.1333 | 4.8654 | 1.0885 | 6.0663 | 3.0944 | 5.0063 | 1.8600 | 6.3033 | 6.9852 | H10 | 3.4355 | 4.6196 | 2.1244 | 6.0193 | 1.0881 | 7.0230 | 2.4468 | 6.4166 | 1.8600 | 6.9852 | 8.0483 | H11 | 3.6312 | 2.7269 | 4.8654 | 2.1333 | 6.0663 | 1.0885 | 5.0063 | 3.0944 | 6.3033 | 6.9852 | 1.8600 | H12 | 4.6196 | 3.4355 | 6.0193 | 2.1244 | 7.0230 | 1.0881 | 6.4166 | 2.4468 | 6.9852 | 8.0483 | 1.8600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 180.000 | C1 | C3 | C5 | 123.657 | |
C1 | C3 | H7 | 116.800 | C2 | C1 | C3 | 180.000 | |
C2 | C4 | C6 | 123.657 | C2 | C4 | H8 | 116.800 | |
C3 | C5 | H9 | 121.702 | C3 | C5 | H10 | 120.873 | |
C4 | C6 | H11 | 121.702 | C4 | C6 | H12 | 120.873 | |
C5 | C3 | H7 | 119.542 | C6 | C4 | H8 | 119.542 | |
H9 | C5 | H10 | 117.425 | H11 | C6 | H12 | 117.425 |