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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | -0.150993 |
| HF Energy | -0.150993 |
| Nuclear repulsion energy | 148.640684 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3139 | 3058 | 74.48 | |||
| 2 | A1 | 2047 | 1994 | 575.33 | |||
| 3 | A1 | 1743 | 1697 | 3.21 | |||
| 4 | A1 | 1221 | 1189 | 61.26 | |||
| 5 | A1 | 1037 | 1010 | 43.19 | |||
| 6 | A1 | 917 | 894 | 14.70 | |||
| 7 | A1 | 673 | 655 | 1.17 | |||
| 8 | A2 | 878 | 855 | 0.00 | |||
| 9 | A2 | 477 | 465 | 0.00 | |||
| 10 | B1 | 779 | 758 | 59.38 | |||
| 11 | B1 | 627 | 611 | 58.56 | |||
| 12 | B1 | 220 | 214 | 0.31 | |||
| 13 | B2 | 3119 | 3038 | 98.44 | |||
| 14 | B2 | 1393 | 1357 | 106.69 | |||
| 15 | B2 | 1222 | 1190 | 19.70 | |||
| 16 | B2 | 978 | 953 | 33.45 | |||
| 17 | B2 | 872 | 850 | 4.84 | |||
| 18 | B2 | 363 | 353 | 8.73 |
| A | B | C |
|---|---|---|
| 0.30195 | 0.13770 | 0.09457 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.987 |
| O3 | 0.000 | 1.127 | -0.019 |
| O4 | 0.000 | -1.127 | -0.019 |
| C5 | 0.000 | 0.676 | -1.341 |
| C6 | 0.000 | -0.676 | -1.341 |
| H7 | 0.000 | 1.449 | -2.104 |
| H8 | 0.000 | -1.449 | -2.104 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2005 | 1.3853 | 1.3853 | 2.2317 | 2.2317 | 3.2327 | 3.2327 | O2 | 1.2005 | 2.3009 | 2.3009 | 3.3954 | 3.3954 | 4.3394 | 4.3394 | O3 | 1.3853 | 2.3009 | 2.2541 | 1.3964 | 2.2353 | 2.1090 | 3.3137 | O4 | 1.3853 | 2.3009 | 2.2541 | 2.2353 | 1.3964 | 3.3137 | 2.1090 | C5 | 2.2317 | 3.3954 | 1.3964 | 2.2353 | 1.3516 | 1.0862 | 2.2577 | C6 | 2.2317 | 3.3954 | 2.2353 | 1.3964 | 1.3516 | 2.2577 | 1.0862 | H7 | 3.2327 | 4.3394 | 2.1090 | 3.3137 | 1.0862 | 2.2577 | 2.8982 | H8 | 3.2327 | 4.3394 | 3.3137 | 2.1090 | 2.2577 | 1.0862 | 2.8982 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 106.697 | C1 | O4 | C6 | 106.697 | |
| O2 | C1 | O3 | 125.552 | O2 | C1 | O4 | 125.552 | |
| O3 | C1 | O4 | 108.895 | O3 | C5 | C6 | 108.855 | |
| O3 | C5 | H7 | 115.751 | O4 | C6 | C5 | 108.855 | |
| O4 | C6 | H8 | 115.751 | C5 | C6 | H8 | 135.393 | |
| C6 | C5 | H7 | 135.393 |