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 | -374.919400 |
Energy at 298.15K | -374.923514 |
HF Energy | -374.238855 |
Nuclear repulsion energy | 229.216481 |
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 | 3429 | 3273 | 0.00 | |||
2 | Ag | 1712 | 1634 | 0.00 | |||
3 | Ag | 1381 | 1318 | 0.00 | |||
4 | Ag | 1202 | 1147 | 0.00 | |||
5 | Ag | 766 | 731 | 0.00 | |||
6 | Ag | 566 | 540 | 0.00 | |||
7 | Ag | 410 | 392 | 0.00 | |||
8 | Au | 704 | 672 | 302.59 | |||
9 | Au | 466 | 445 | 42.79 | |||
10 | Au | 164 | 157 | 2.30 | |||
11 | Bg | 807 | 771 | 0.00 | |||
12 | Bg | 700 | 668 | 0.00 | |||
13 | Bu | 3431 | 3275 | 182.20 | |||
14 | Bu | 1762 | 1681 | 122.75 | |||
15 | Bu | 1298 | 1239 | 775.64 | |||
16 | Bu | 1173 | 1120 | 83.85 | |||
17 | Bu | 658 | 628 | 22.22 | |||
18 | Bu | 262 | 250 | 59.43 |
A | B | C |
---|---|---|
0.18180 | 0.12588 | 0.07438 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.768 | 0.000 |
C2 | 0.058 | -0.768 | 0.000 |
O3 | 1.159 | 1.381 | 0.000 |
O4 | -1.159 | -1.381 | 0.000 |
O5 | -1.159 | 1.342 | 0.000 |
O6 | 1.159 | -1.342 | 0.000 |
H7 | 1.857 | 0.664 | 0.000 |
H8 | -1.857 | -0.664 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5408 | 1.3623 | 2.4151 | 1.2414 | 2.4358 | 1.9179 | 2.2999 | C2 | 1.5408 | 2.4151 | 1.3623 | 2.4358 | 1.2414 | 2.2999 | 1.9179 | O3 | 1.3623 | 2.4151 | 3.6060 | 2.3177 | 2.7234 | 1.0012 | 3.6442 | O4 | 2.4151 | 1.3623 | 3.6060 | 2.7234 | 2.3177 | 3.6442 | 1.0012 | O5 | 1.2414 | 2.4358 | 2.3177 | 2.7234 | 3.5461 | 3.0911 | 2.1244 | O6 | 2.4358 | 1.2414 | 2.7234 | 2.3177 | 3.5461 | 2.1244 | 3.0911 | H7 | 1.9179 | 2.2999 | 1.0012 | 3.6442 | 3.0911 | 2.1244 | 3.9448 | H8 | 2.2999 | 1.9179 | 3.6442 | 1.0012 | 2.1244 | 3.0911 | 3.9448 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.445 | C1 | C2 | O6 | 121.834 | |
C1 | O3 | H7 | 107.496 | C2 | C1 | O3 | 112.445 | |
C2 | C1 | O5 | 121.834 | C2 | O4 | H8 | 107.496 | |
O3 | C1 | O5 | 125.721 | O4 | C2 | O6 | 125.721 |