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 | -308.670212 |
Energy at 298.15K | -308.681920 |
Nuclear repulsion energy | 254.320013 |
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 | 3688 | 3532 | 3.04 | |||
2 | A | 3675 | 3520 | 3.40 | |||
3 | A | 3153 | 3020 | 34.56 | |||
4 | A | 3132 | 2999 | 34.14 | |||
5 | A | 3130 | 2997 | 30.02 | |||
6 | A | 3091 | 2960 | 23.01 | |||
7 | A | 3072 | 2942 | 17.31 | |||
8 | A | 3050 | 2921 | 22.52 | |||
9 | A | 3005 | 2878 | 85.84 | |||
10 | A | 2991 | 2864 | 35.44 | |||
11 | A | 1567 | 1500 | 3.18 | |||
12 | A | 1539 | 1474 | 6.82 | |||
13 | A | 1536 | 1471 | 8.57 | |||
14 | A | 1525 | 1460 | 1.71 | |||
15 | A | 1466 | 1404 | 5.89 | |||
16 | A | 1451 | 1390 | 8.31 | |||
17 | A | 1443 | 1382 | 20.78 | |||
18 | A | 1398 | 1339 | 7.31 | |||
19 | A | 1355 | 1298 | 12.54 | |||
20 | A | 1340 | 1283 | 0.94 | |||
21 | A | 1302 | 1247 | 23.26 | |||
22 | A | 1260 | 1207 | 57.62 | |||
23 | A | 1218 | 1167 | 2.07 | |||
24 | A | 1171 | 1121 | 9.31 | |||
25 | A | 1132 | 1084 | 60.00 | |||
26 | A | 1105 | 1058 | 14.24 | |||
27 | A | 1061 | 1016 | 48.65 | |||
28 | A | 1018 | 975 | 45.22 | |||
29 | A | 1007 | 964 | 14.70 | |||
30 | A | 961 | 920 | 19.00 | |||
31 | A | 859 | 822 | 18.78 | |||
32 | A | 820 | 785 | 14.06 | |||
33 | A | 501 | 480 | 23.23 | |||
34 | A | 479 | 459 | 6.17 | |||
35 | A | 396 | 379 | 11.04 | |||
36 | A | 336 | 322 | 13.38 | |||
37 | A | 310 | 296 | 174.01 | |||
38 | A | 276 | 264 | 139.62 | |||
39 | A | 246 | 235 | 0.25 | |||
40 | A | 181 | 173 | 5.26 | |||
41 | A | 114 | 109 | 10.89 | |||
42 | A | 94 | 90 | 7.92 |
A | B | C |
---|---|---|
0.24723 | 0.05863 | 0.05049 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.155 | 1.338 | -0.264 |
H2 | 2.002 | 1.747 | -0.003 |
O3 | -2.682 | -0.358 | -0.165 |
H4 | -3.462 | 0.219 | -0.065 |
C5 | 2.210 | -0.872 | -0.057 |
H6 | 2.254 | -0.968 | -1.147 |
H7 | 3.161 | -0.447 | 0.291 |
H8 | 2.115 | -1.873 | 0.379 |
C9 | 1.033 | 0.013 | 0.342 |
H10 | 1.013 | 0.123 | 1.440 |
C11 | -0.305 | -0.541 | -0.127 |
H12 | -0.462 | -1.531 | 0.318 |
H13 | -0.282 | -0.670 | -1.216 |
C14 | -1.479 | 0.350 | 0.239 |
H15 | -1.487 | 0.541 | 1.324 |
H16 | -1.386 | 1.314 | -0.275 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9761 | 4.1958 | 4.7541 | 2.4579 | 2.7033 | 2.7420 | 3.4124 | 1.4615 | 2.0974 | 2.3830 | 3.3443 | 2.6457 | 2.8576 | 3.1838 | 2.5411 | H2 | 0.9761 | 5.1374 | 5.6734 | 2.6279 | 2.9571 | 2.4989 | 3.6418 | 2.0155 | 2.3871 | 3.2513 | 4.1136 | 3.5389 | 3.7586 | 3.9231 | 3.4264 | O3 | 4.1958 | 5.1374 | 0.9750 | 4.9209 | 5.0700 | 5.8614 | 5.0603 | 3.7684 | 4.0577 | 2.3845 | 2.5571 | 2.6393 | 1.4528 | 2.1102 | 2.1179 | H4 | 4.7541 | 5.6734 | 0.9750 | 5.7764 | 5.9375 | 6.6656 | 5.9731 | 4.5185 | 4.7228 | 3.2477 | 3.4942 | 3.4971 | 2.0099 | 2.4358 | 2.3558 | C5 | 2.4579 | 2.6279 | 4.9209 | 5.7764 | 1.0950 | 1.0974 | 1.0958 | 1.5258 | 2.1594 | 2.5382 | 2.7783 | 2.7558 | 3.8984 | 4.1928 | 4.2148 | H6 | 2.7033 | 2.9571 | 5.0700 | 5.9375 | 1.0950 | 1.7775 | 1.7790 | 2.1611 | 3.0695 | 2.7877 | 3.1370 | 2.5541 | 4.1952 | 4.7313 | 4.3844 | H7 | 2.7420 | 2.4989 | 5.8614 | 6.6656 | 1.0974 | 1.7775 | 1.7704 | 2.1772 | 2.5014 | 3.4922 | 3.7819 | 3.7642 | 4.7086 | 4.8633 | 4.9091 | H8 | 3.4124 | 3.6418 | 5.0603 | 5.9731 | 1.0958 | 1.7790 | 1.7704 | 2.1747 | 2.5145 | 2.8085 | 2.6006 | 3.1200 | 4.2289 | 4.4385 | 4.7797 | C9 | 1.4615 | 2.0155 | 3.7684 | 4.5185 | 1.5258 | 2.1611 | 2.1772 | 2.1747 | 1.1037 | 1.5230 | 2.1504 | 2.1503 | 2.5376 | 2.7566 | 2.8158 | H10 | 2.0974 | 2.3871 | 4.0577 | 4.7228 | 2.1594 | 3.0695 | 2.5014 | 2.5145 | 1.1037 | 2.1533 | 2.4848 | 3.0595 | 2.7766 | 2.5384 | 3.1814 | C11 | 2.3830 | 3.2513 | 2.3845 | 3.2477 | 2.5382 | 2.7877 | 3.4922 | 2.8085 | 1.5230 | 2.1533 | 1.0972 | 1.0964 | 1.5192 | 2.1627 | 2.1523 | H12 | 3.3443 | 4.1136 | 2.5571 | 3.4942 | 2.7783 | 3.1370 | 3.7819 | 2.6006 | 2.1504 | 2.4848 | 1.0972 | 1.7684 | 2.1405 | 2.5219 | 3.0500 | H13 | 2.6457 | 3.5389 | 2.6393 | 3.4971 | 2.7558 | 2.5541 | 3.7642 | 3.1200 | 2.1503 | 3.0595 | 1.0964 | 1.7684 | 2.1431 | 3.0618 | 2.4581 | C14 | 2.8576 | 3.7586 | 1.4528 | 2.0099 | 3.8984 | 4.1952 | 4.7086 | 4.2289 | 2.5376 | 2.7766 | 1.5192 | 2.1405 | 2.1431 | 1.1021 | 1.0963 | H15 | 3.1838 | 3.9231 | 2.1102 | 2.4358 | 4.1928 | 4.7313 | 4.8633 | 4.4385 | 2.7566 | 2.5384 | 2.1627 | 2.5219 | 3.0618 | 1.1021 | 1.7794 | H16 | 2.5411 | 3.4264 | 2.1179 | 2.3558 | 4.2148 | 4.3844 | 4.9091 | 4.7797 | 2.8158 | 3.1814 | 2.1523 | 3.0500 | 2.4581 | 1.0963 | 1.7794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C9 | C5 | 110.709 | O1 | C9 | H10 | 108.904 | |
O1 | C9 | C11 | 105.952 | H2 | O1 | C9 | 109.954 | |
O3 | C14 | C11 | 106.682 | O3 | C14 | H15 | 110.619 | |
O3 | C14 | H16 | 111.604 | H4 | O3 | C14 | 110.203 | |
C5 | C9 | H10 | 109.366 | C5 | C9 | C11 | 112.716 | |
H6 | C5 | H7 | 108.338 | H6 | C5 | H8 | 108.588 | |
H6 | C5 | C9 | 110.001 | H7 | C5 | H8 | 107.649 | |
H7 | C5 | C9 | 111.134 | H8 | C5 | C9 | 111.035 | |
C9 | C11 | H12 | 109.230 | C9 | C11 | H13 | 109.270 | |
C9 | C11 | C14 | 113.049 | H10 | C9 | C11 | 109.082 | |
C11 | C14 | H15 | 110.173 | C11 | C14 | H16 | 109.693 | |
H12 | C11 | H13 | 107.448 | H12 | C11 | C14 | 108.717 | |
H13 | C11 | C14 | 108.973 | H15 | C14 | H16 | 108.075 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.625 | |||
2 | H | 0.367 | |||
3 | O | -0.635 | |||
4 | H | 0.368 | |||
5 | C | -0.483 | |||
6 | H | 0.179 | |||
7 | H | 0.149 | |||
8 | H | 0.164 | |||
9 | C | 0.052 | |||
10 | H | 0.146 | |||
11 | C | -0.277 | |||
12 | H | 0.171 | |||
13 | H | 0.181 | |||
14 | C | -0.074 | |||
15 | H | 0.137 | |||
16 | H | 0.180 |
x | y | z | Total | |
---|---|---|---|---|
1.484 | 0.964 | 1.583 | 2.375 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 224.999 |
---|---|
(<r2>)1/2 | 15.000 |