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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -229.326265 |
Energy at 298.15K | -229.330985 |
HF Energy | -228.623279 |
Nuclear repulsion energy | 160.791172 |
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 | 3351 | 3145 | 0.00 | |||
2 | A1 | 3321 | 3118 | 0.51 | |||
3 | A1 | 1581 | 1484 | 23.08 | |||
4 | A1 | 1468 | 1378 | 4.44 | |||
5 | A1 | 1201 | 1128 | 0.28 | |||
6 | A1 | 1121 | 1052 | 17.54 | |||
7 | A1 | 1049 | 985 | 40.11 | |||
8 | A1 | 900 | 845 | 16.37 | |||
9 | A2 | 800 | 751 | 0.00 | |||
10 | A2 | 725 | 681 | 0.00 | |||
11 | A2 | 583 | 547 | 0.00 | |||
12 | B1 | 821 | 770 | 0.09 | |||
13 | B1 | 763 | 717 | 91.72 | |||
14 | B1 | 618 | 580 | 25.97 | |||
15 | B2 | 3345 | 3139 | 2.16 | |||
16 | B2 | 3310 | 3107 | 1.99 | |||
17 | B2 | 1664 | 1562 | 0.17 | |||
18 | B2 | 1329 | 1248 | 3.51 | |||
19 | B2 | 1275 | 1197 | 28.50 | |||
20 | B2 | 1105 | 1037 | 0.43 | |||
21 | B2 | 903 | 848 | 0.31 |
A | B | C |
---|---|---|
0.31580 | 0.30891 | 0.15616 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.162 |
C2 | 0.000 | 1.093 | 0.346 |
C3 | 0.000 | -1.093 | 0.346 |
C4 | 0.000 | 0.719 | -0.959 |
C5 | 0.000 | -0.719 | -0.959 |
H6 | 0.000 | 2.050 | 0.846 |
H7 | 0.000 | -2.050 | 0.846 |
H8 | 0.000 | 1.376 | -1.817 |
H9 | 0.000 | -1.376 | -1.817 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3638 | 1.3638 | 2.2392 | 2.2392 | 2.0738 | 2.0738 | 3.2809 | 3.2809 | C2 | 1.3638 | 2.1864 | 1.3578 | 2.2334 | 1.0790 | 3.1823 | 2.1814 | 3.2828 | C3 | 1.3638 | 2.1864 | 2.2334 | 1.3578 | 3.1823 | 1.0790 | 3.2828 | 2.1814 | C4 | 2.2392 | 1.3578 | 2.2334 | 1.4383 | 2.2422 | 3.3050 | 1.0805 | 2.2641 | C5 | 2.2392 | 2.2334 | 1.3578 | 1.4383 | 3.3050 | 2.2422 | 2.2641 | 1.0805 | H6 | 2.0738 | 1.0790 | 3.1823 | 2.2422 | 3.3050 | 4.0992 | 2.7464 | 4.3388 | H7 | 2.0738 | 3.1823 | 1.0790 | 3.3050 | 2.2422 | 4.0992 | 4.3388 | 2.7464 | H8 | 3.2809 | 2.1814 | 3.2828 | 1.0805 | 2.2641 | 2.7464 | 4.3388 | 2.7524 | H9 | 3.2809 | 3.2828 | 2.1814 | 2.2641 | 1.0805 | 4.3388 | 2.7464 | 2.7524 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C4 | 110.724 | O1 | C2 | H6 | 115.704 | |
O1 | C3 | C5 | 110.724 | O1 | C3 | H7 | 115.704 | |
C2 | O1 | C3 | 106.568 | C2 | C4 | C5 | 105.992 | |
C2 | C4 | H8 | 126.557 | C3 | C5 | C4 | 105.992 | |
C3 | C5 | H9 | 126.557 | C4 | C2 | H6 | 133.572 | |
C4 | C5 | H9 | 127.451 | C5 | C3 | H7 | 133.572 | |
C5 | C4 | H8 | 127.451 |