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 | -377.369507 |
Energy at 298.15K | -377.373575 |
HF Energy | -376.389376 |
Nuclear repulsion energy | 233.233192 |
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 | 3801 | 3582 | 0.00 | |||
2 | Ag | 1903 | 1793 | 0.00 | |||
3 | Ag | 1495 | 1408 | 0.00 | |||
4 | Ag | 1263 | 1190 | 0.00 | |||
5 | Ag | 850 | 801 | 0.00 | |||
6 | Ag | 571 | 538 | 0.00 | |||
7 | Ag | 423 | 399 | 0.00 | |||
8 | Au | 664 | 625 | 227.30 | |||
9 | Au | 468 | 441 | 78.37 | |||
10 | Au | 113 | 107 | 6.22 | |||
11 | Bg | 789 | 743 | 0.00 | |||
12 | Bg | 646 | 608 | 0.00 | |||
13 | Bu | 3805 | 3585 | 268.36 | |||
14 | Bu | 1912 | 1802 | 503.27 | |||
15 | Bu | 1366 | 1287 | 841.02 | |||
16 | Bu | 1238 | 1167 | 17.30 | |||
17 | Bu | 678 | 639 | 24.98 | |||
18 | Bu | 277 | 261 | 48.78 |
A | B | C |
---|---|---|
0.19291 | 0.12654 | 0.07642 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.050 | 0.769 | 0.000 |
C2 | 0.050 | -0.769 | 0.000 |
O3 | 1.125 | 1.389 | 0.000 |
O4 | -1.125 | -1.389 | 0.000 |
O5 | -1.125 | 1.322 | 0.000 |
O6 | 1.125 | -1.322 | 0.000 |
H7 | 1.824 | 0.714 | 0.000 |
H8 | -1.824 | -0.714 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5415 | 1.3289 | 2.4109 | 1.2086 | 2.3988 | 1.8754 | 2.3125 | C2 | 1.5415 | 2.4109 | 1.3289 | 2.3988 | 1.2086 | 2.3125 | 1.8754 | O3 | 1.3289 | 2.4109 | 3.5750 | 2.2512 | 2.7110 | 0.9715 | 3.6226 | O4 | 2.4109 | 1.3289 | 3.5750 | 2.7110 | 2.2512 | 3.6226 | 0.9715 | O5 | 1.2086 | 2.3988 | 2.2512 | 2.7110 | 3.4719 | 3.0113 | 2.1531 | O6 | 2.3988 | 1.2086 | 2.7110 | 2.2512 | 3.4719 | 2.1531 | 3.0113 | H7 | 1.8754 | 2.3125 | 0.9715 | 3.6226 | 3.0113 | 2.1531 | 3.9183 | H8 | 2.3125 | 1.8754 | 3.6226 | 0.9715 | 2.1531 | 3.0113 | 3.9183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 114.059 | C1 | C2 | O6 | 120.970 | |
C1 | O3 | H7 | 108.218 | C2 | C1 | O3 | 114.059 | |
C2 | C1 | O5 | 120.970 | C2 | O4 | H8 | 108.218 | |
O3 | C1 | O5 | 124.971 | O4 | C2 | O6 | 124.971 |