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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -230.755912 |
Energy at 298.15K | -230.763887 |
HF Energy | -230.081816 |
Nuclear repulsion energy | 134.046764 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3899 | 3658 | 107.94 | |||
2 | A | 3769 | 3537 | 187.66 | |||
3 | A | 3225 | 3026 | 13.19 | |||
4 | A | 3210 | 3012 | 22.96 | |||
5 | A | 3138 | 2944 | 15.00 | |||
6 | A | 3132 | 2939 | 83.65 | |||
7 | A | 3075 | 2885 | 44.92 | |||
8 | A | 3068 | 2878 | 35.77 | |||
9 | A | 1781 | 1671 | 75.57 | |||
10 | A | 1576 | 1479 | 1.23 | |||
11 | A | 1560 | 1464 | 12.39 | |||
12 | A | 1557 | 1461 | 13.24 | |||
13 | A | 1547 | 1452 | 0.52 | |||
14 | A | 1544 | 1449 | 0.34 | |||
15 | A | 1515 | 1421 | 3.98 | |||
16 | A | 1314 | 1233 | 5.51 | |||
17 | A | 1251 | 1174 | 109.08 | |||
18 | A | 1235 | 1159 | 7.87 | |||
19 | A | 1198 | 1124 | 0.02 | |||
20 | A | 1157 | 1086 | 25.91 | |||
21 | A | 982 | 921 | 45.98 | |||
22 | A | 630 | 591 | 177.53 | |||
23 | A | 435 | 408 | 5.34 | |||
24 | A | 320 | 300 | 91.80 | |||
25 | A | 260 | 244 | 25.33 | |||
26 | A | 205 | 192 | 0.45 | |||
27 | A | 167 | 157 | 16.00 | |||
28 | A | 155 | 145 | 110.26 | |||
29 | A | 79 | 75 | 10.96 | |||
30 | A | 24 | 23 | 3.68 |
A | B | C |
---|---|---|
0.35245 | 0.10714 | 0.08710 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.536 | -0.364 | 0.077 |
O2 | 2.493 | -0.228 | 0.137 |
O3 | -0.428 | -0.100 | -0.213 |
C4 | -0.678 | 1.281 | 0.034 |
C5 | -1.531 | -0.951 | 0.065 |
H6 | 2.817 | -0.372 | -0.760 |
H7 | -1.398 | 1.436 | 0.846 |
H8 | 0.273 | 1.734 | 0.318 |
H9 | -1.056 | 1.785 | -0.863 |
H10 | -1.211 | -1.963 | -0.177 |
H11 | -1.823 | -0.909 | 1.122 |
H12 | -2.409 | -0.697 | -0.544 |
H1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 0.9690 | 2.0021 | 2.7578 | 3.1220 | 1.5303 | 3.5265 | 2.4607 | 3.4955 | 3.1885 | 3.5593 | 4.0068 | O2 | 0.9690 | 2.9447 | 3.5133 | 4.0889 | 0.9645 | 4.2909 | 2.9690 | 4.2015 | 4.1024 | 4.4790 | 4.9712 | O3 | 2.0021 | 2.9447 | 1.4247 | 1.4203 | 3.3014 | 2.1031 | 2.0340 | 2.0908 | 2.0215 | 2.0936 | 2.0953 | C4 | 2.7578 | 3.5133 | 1.4247 | 2.3889 | 3.9461 | 1.0964 | 1.0909 | 1.0968 | 3.2942 | 2.6997 | 2.6911 | C5 | 3.1220 | 4.0889 | 1.4203 | 2.3889 | 4.4626 | 2.5151 | 3.2443 | 2.9277 | 1.0891 | 1.0978 | 1.0980 | H6 | 1.5303 | 0.9645 | 3.3014 | 3.9461 | 4.4626 | 4.8588 | 3.4738 | 4.4339 | 4.3698 | 5.0355 | 5.2400 | H7 | 3.5265 | 4.2909 | 2.1031 | 1.0964 | 2.5151 | 4.8588 | 1.7772 | 1.7781 | 3.5552 | 2.3992 | 2.7399 | H8 | 2.4607 | 2.9690 | 2.0340 | 1.0909 | 3.2443 | 3.4738 | 1.7772 | 1.7785 | 4.0148 | 3.4677 | 3.7209 | H9 | 3.4955 | 4.2015 | 2.0908 | 1.0968 | 2.9277 | 4.4339 | 1.7781 | 1.7785 | 3.8138 | 3.4332 | 2.8450 | H10 | 3.1885 | 4.1024 | 2.0215 | 3.2942 | 1.0891 | 4.3698 | 3.5552 | 4.0148 | 3.8138 | 1.7818 | 1.7809 | H11 | 3.5593 | 4.4790 | 2.0936 | 2.6997 | 1.0978 | 5.0355 | 2.3992 | 3.4677 | 3.4332 | 1.7818 | 1.7785 | H12 | 4.0068 | 4.9712 | 2.0953 | 2.6911 | 1.0980 | 5.2400 | 2.7399 | 3.7209 | 2.8450 | 1.7809 | 1.7785 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H6 | 104.637 | H1 | O3 | C4 | 105.947 | |
H1 | O3 | C5 | 130.866 | O2 | H1 | O3 | 163.675 | |
O3 | C4 | H7 | 112.413 | O3 | C4 | H8 | 107.168 | |
O3 | C4 | H9 | 111.368 | O3 | C5 | H10 | 106.583 | |
O3 | C5 | H11 | 111.852 | O3 | C5 | H12 | 111.987 | |
C4 | O3 | C5 | 114.214 | H7 | C4 | H8 | 108.686 | |
H7 | C4 | H9 | 108.338 | H8 | C4 | H9 | 108.777 | |
H10 | C5 | H11 | 109.131 | H10 | C5 | H12 | 109.034 | |
H11 | C5 | H12 | 108.191 |