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 | -231.175426 |
Energy at 298.15K | -231.183530 |
HF Energy | -231.175426 |
Nuclear repulsion energy | 135.099825 |
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 | 3882 | 3689 | 74.34 | |||
2 | A | 3709 | 3525 | 241.52 | |||
3 | A | 3190 | 3032 | 7.89 | |||
4 | A | 3174 | 3016 | 23.25 | |||
5 | A | 3088 | 2934 | 22.01 | |||
6 | A | 3080 | 2927 | 91.61 | |||
7 | A | 3031 | 2880 | 59.47 | |||
8 | A | 3020 | 2869 | 46.87 | |||
9 | A | 1744 | 1658 | 75.01 | |||
10 | A | 1547 | 1470 | 1.33 | |||
11 | A | 1527 | 1451 | 14.96 | |||
12 | A | 1523 | 1447 | 13.69 | |||
13 | A | 1514 | 1439 | 2.90 | |||
14 | A | 1510 | 1434 | 1.29 | |||
15 | A | 1481 | 1408 | 2.20 | |||
16 | A | 1289 | 1225 | 4.07 | |||
17 | A | 1240 | 1178 | 121.28 | |||
18 | A | 1215 | 1154 | 6.69 | |||
19 | A | 1180 | 1122 | 0.06 | |||
20 | A | 1147 | 1090 | 21.89 | |||
21 | A | 984 | 935 | 49.83 | |||
22 | A | 663 | 630 | 207.71 | |||
23 | A | 423 | 402 | 3.42 | |||
24 | A | 298 | 284 | 76.75 | |||
25 | A | 259 | 246 | 30.81 | |||
26 | A | 225 | 213 | 3.26 | |||
27 | A | 182 | 173 | 92.67 | |||
28 | A | 172 | 163 | 11.97 | |||
29 | A | 101 | 96 | 11.05 | |||
30 | A | 47 | 45 | 2.43 |
A | B | C |
---|---|---|
0.37481 | 0.10860 | 0.08861 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.423 | -0.514 | 0.110 |
O2 | 2.371 | -0.298 | 0.140 |
O3 | -0.416 | -0.148 | -0.228 |
C4 | -0.461 | 1.237 | 0.028 |
C5 | -1.626 | -0.793 | 0.074 |
H6 | 2.665 | -0.454 | -0.765 |
H7 | -0.746 | 1.441 | 1.071 |
H8 | 0.547 | 1.619 | -0.146 |
H9 | -1.176 | 1.741 | -0.638 |
H10 | -1.495 | -1.855 | -0.148 |
H11 | -1.891 | -0.677 | 1.136 |
H12 | -2.452 | -0.398 | -0.537 |
H1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 0.9725 | 1.9055 | 2.5732 | 3.0623 | 1.5200 | 3.0747 | 2.3197 | 3.5217 | 3.2220 | 3.4734 | 3.9307 | O2 | 0.9725 | 2.8152 | 3.2231 | 4.0282 | 0.9644 | 3.6892 | 2.6615 | 4.1651 | 4.1777 | 4.3934 | 4.8715 | O3 | 1.9055 | 2.8152 | 1.4087 | 1.4043 | 3.1419 | 2.0790 | 2.0132 | 2.0770 | 2.0211 | 2.0778 | 2.0747 | C4 | 2.5732 | 3.2231 | 1.4087 | 2.3406 | 3.6411 | 1.1005 | 1.0915 | 1.1002 | 3.2644 | 2.6332 | 2.6376 | C5 | 3.0623 | 4.0282 | 1.4043 | 2.3406 | 4.3850 | 2.5999 | 3.2532 | 2.6702 | 1.0925 | 1.1008 | 1.1006 | H6 | 1.5200 | 0.9644 | 3.1419 | 3.6411 | 4.3850 | 4.3126 | 3.0274 | 4.4258 | 4.4324 | 4.9415 | 5.1221 | H7 | 3.0747 | 3.6892 | 2.0790 | 1.1005 | 2.5999 | 4.3126 | 1.7844 | 1.7881 | 3.5929 | 2.4085 | 2.9799 | H8 | 2.3197 | 2.6615 | 2.0132 | 1.0915 | 3.2532 | 3.0274 | 1.7844 | 1.7962 | 4.0288 | 3.5853 | 3.6349 | H9 | 3.5217 | 4.1651 | 2.0770 | 1.1002 | 2.6702 | 4.4258 | 1.7881 | 1.7962 | 3.6429 | 3.0831 | 2.4928 | H10 | 3.2220 | 4.1777 | 2.0211 | 3.2644 | 1.0925 | 4.4324 | 3.5929 | 4.0288 | 3.6429 | 1.7867 | 1.7855 | H11 | 3.4734 | 4.3934 | 2.0778 | 2.6332 | 1.1008 | 4.9415 | 2.4085 | 3.5853 | 3.0831 | 1.7867 | 1.7865 | H12 | 3.9307 | 4.8715 | 2.0747 | 2.6376 | 1.1006 | 5.1221 | 2.9799 | 3.6349 | 2.4928 | 1.7855 | 1.7865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H6 | 103.394 | H1 | O3 | C4 | 100.805 | |
H1 | O3 | C5 | 134.860 | O2 | H1 | O3 | 154.625 | |
O3 | C4 | H7 | 111.315 | O3 | C4 | H8 | 106.573 | |
O3 | C4 | H9 | 111.169 | O3 | C5 | H10 | 107.429 | |
O3 | C5 | H11 | 111.508 | O3 | C5 | H12 | 111.268 | |
C4 | O3 | C5 | 112.626 | H7 | C4 | H8 | 108.991 | |
H7 | C4 | H9 | 108.684 | H8 | C4 | H9 | 110.076 | |
H10 | C5 | H11 | 109.092 | H10 | C5 | H12 | 109.004 | |
H11 | C5 | H12 | 108.489 |