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 | -377.902447 |
Energy at 298.15K | -377.906634 |
HF Energy | -376.521967 |
Nuclear repulsion energy | 234.833397 |
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 | 3688 | 3529 | ||||
2 | Ag | 1855 | 1775 | ||||
3 | Ag | 1483 | 1419 | ||||
4 | Ag | 1254 | 1200 | ||||
5 | Ag | 839 | 803 | ||||
6 | Ag | 574 | 549 | ||||
7 | Ag | 416 | 398 | ||||
8 | Au | 718 | 687 | ||||
9 | Au | 476 | 456 | ||||
10 | Au | 131 | 125 | ||||
11 | Bg | 849 | 813 | ||||
12 | Bg | 719 | 688 | ||||
13 | Bu | 3693 | 3534 | ||||
14 | Bu | 1870 | 1789 | ||||
15 | Bu | 1361 | 1303 | ||||
16 | Bu | 1226 | 1173 | ||||
17 | Bu | 679 | 649 | ||||
18 | Bu | 269 | 258 |
A | B | C |
---|---|---|
0.19382 | 0.12948 | 0.07762 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.054 | 0.763 | 0.000 |
C2 | 0.054 | -0.763 | 0.000 |
O3 | 1.123 | 1.367 | 0.000 |
O4 | -1.123 | -1.367 | 0.000 |
O5 | -1.123 | 1.315 | 0.000 |
O6 | 1.123 | -1.315 | 0.000 |
H7 | 1.786 | 0.655 | 0.000 |
H8 | -1.786 | -0.655 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5299 | 1.3228 | 2.3837 | 1.2037 | 2.3882 | 1.8423 | 2.2384 | C2 | 1.5299 | 2.3837 | 1.3228 | 2.3882 | 1.2037 | 2.2384 | 1.8423 | O3 | 1.3228 | 2.3837 | 3.5388 | 2.2472 | 2.6822 | 0.9725 | 3.5425 | O4 | 2.3837 | 1.3228 | 3.5388 | 2.6822 | 2.2472 | 3.5425 | 0.9725 | O5 | 1.2037 | 2.3882 | 2.2472 | 2.6822 | 3.4590 | 2.9828 | 2.0783 | O6 | 2.3882 | 1.2037 | 2.6822 | 2.2472 | 3.4590 | 2.0783 | 2.9828 | H7 | 1.8423 | 2.2384 | 0.9725 | 3.5425 | 2.9828 | 2.0783 | 3.8037 | H8 | 2.2384 | 1.8423 | 3.5425 | 0.9725 | 2.0783 | 2.9828 | 3.8037 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.154 | C1 | C2 | O6 | 121.309 | |
C1 | O3 | H7 | 105.750 | C2 | C1 | O3 | 113.154 | |
C2 | C1 | O5 | 121.309 | C2 | O4 | H8 | 105.750 | |
O3 | C1 | O5 | 125.537 | O4 | C2 | O6 | 125.537 |