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 | -230.712211 |
Energy at 298.15K | -230.720239 |
HF Energy | -230.081037 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 134.219835 |
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 | 3876 | 3655 | 105.82 | |||
2 | A | 3706 | 3494 | 230.85 | |||
3 | A | 3242 | 3057 | 10.73 | |||
4 | A | 3225 | 3041 | 20.49 | |||
5 | A | 3150 | 2971 | 13.65 | |||
6 | A | 3143 | 2964 | 82.40 | |||
7 | A | 3077 | 2901 | 45.41 | |||
8 | A | 3069 | 2895 | 39.29 | |||
9 | A | 1765 | 1665 | 73.47 | |||
10 | A | 1578 | 1488 | 0.96 | |||
11 | A | 1563 | 1474 | 11.90 | |||
12 | A | 1558 | 1469 | 13.10 | |||
13 | A | 1547 | 1459 | 0.07 | |||
14 | A | 1541 | 1453 | 0.63 | |||
15 | A | 1509 | 1423 | 4.87 | |||
16 | A | 1301 | 1227 | 3.84 | |||
17 | A | 1231 | 1161 | 45.92 | |||
18 | A | 1226 | 1156 | 54.41 | |||
19 | A | 1193 | 1125 | 0.03 | |||
20 | A | 1145 | 1080 | 39.54 | |||
21 | A | 960 | 906 | 46.33 | |||
22 | A | 652 | 615 | 183.31 | |||
23 | A | 429 | 404 | 5.20 | |||
24 | A | 326 | 308 | 89.93 | |||
25 | A | 264 | 249 | 26.33 | |||
26 | A | 210 | 198 | 0.50 | |||
27 | A | 171 | 162 | 18.41 | |||
28 | A | 162 | 153 | 107.97 | |||
29 | A | 89 | 84 | 11.40 | |||
30 | A | 24 | 23 | 4.13 |
A | B | C |
---|---|---|
0.35269 | 0.10860 | 0.08832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.533 | -0.367 | 0.077 |
O2 | 2.493 | -0.230 | 0.138 |
O3 | -0.426 | -0.101 | -0.214 |
C4 | -0.675 | 1.283 | 0.034 |
C5 | -1.534 | -0.950 | 0.065 |
H6 | 2.815 | -0.373 | -0.762 |
H7 | -1.394 | 1.438 | 0.847 |
H8 | 0.277 | 1.733 | 0.317 |
H9 | -1.053 | 1.789 | -0.862 |
H10 | -1.216 | -1.963 | -0.175 |
H11 | -1.827 | -0.905 | 1.122 |
H12 | -2.412 | -0.696 | -0.544 |
H1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 0.9714 | 1.9987 | 2.7563 | 3.1226 | 1.5317 | 3.5238 | 2.4580 | 3.4953 | 3.1890 | 3.5604 | 4.0071 | O2 | 0.9714 | 2.9434 | 3.5123 | 4.0918 | 0.9661 | 4.2889 | 2.9658 | 4.2016 | 4.1056 | 4.4822 | 4.9738 | O3 | 1.9987 | 2.9434 | 1.4277 | 1.4236 | 3.2982 | 2.1053 | 2.0347 | 2.0940 | 2.0228 | 2.0966 | 2.0988 | C4 | 2.7563 | 3.5123 | 1.4277 | 2.3926 | 3.9436 | 1.0962 | 1.0904 | 1.0966 | 3.2970 | 2.7014 | 2.6956 | C5 | 3.1226 | 4.0918 | 1.4236 | 2.3926 | 4.4646 | 2.5169 | 3.2468 | 2.9315 | 1.0886 | 1.0977 | 1.0978 | H6 | 1.5317 | 0.9661 | 3.2982 | 3.9436 | 4.4646 | 4.8560 | 3.4693 | 4.4322 | 4.3727 | 5.0381 | 5.2411 | H7 | 3.5238 | 4.2889 | 2.1053 | 1.0962 | 2.5169 | 4.8560 | 1.7775 | 1.7776 | 3.5559 | 2.3989 | 2.7434 | H8 | 2.4580 | 2.9658 | 2.0347 | 1.0904 | 3.2468 | 3.4693 | 1.7775 | 1.7785 | 4.0161 | 3.4691 | 3.7243 | H9 | 3.4953 | 4.2016 | 2.0940 | 1.0966 | 2.9315 | 4.4322 | 1.7776 | 1.7785 | 3.8179 | 3.4342 | 2.8501 | H10 | 3.1890 | 4.1056 | 2.0228 | 3.2970 | 1.0886 | 4.3727 | 3.5559 | 4.0161 | 3.8179 | 1.7819 | 1.7808 | H11 | 3.5604 | 4.4822 | 2.0966 | 2.7014 | 1.0977 | 5.0381 | 2.3989 | 3.4691 | 3.4342 | 1.7819 | 1.7777 | H12 | 4.0071 | 4.9738 | 2.0988 | 2.6956 | 1.0978 | 5.2411 | 2.7434 | 3.7243 | 2.8501 | 1.7808 | 1.7777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H6 | 104.476 | H1 | O3 | C4 | 105.907 | |
H1 | O3 | C5 | 130.942 | O2 | H1 | O3 | 163.599 | |
O3 | C4 | H7 | 112.387 | O3 | C4 | H8 | 107.040 | |
O3 | C4 | H9 | 111.430 | O3 | C5 | H10 | 106.491 | |
O3 | C5 | H11 | 111.868 | O3 | C5 | H12 | 112.040 | |
C4 | O3 | C5 | 114.091 | H7 | C4 | H8 | 108.762 | |
H7 | C4 | H9 | 108.317 | H8 | C4 | H9 | 108.819 | |
H10 | C5 | H11 | 109.181 | H10 | C5 | H12 | 109.068 | |
H11 | C5 | H12 | 108.130 |