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 | -233.642183 |
Energy at 298.15K | -233.653289 |
Nuclear repulsion energy | 190.868866 |
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 | 3661 | 3519 | 4.08 | |||
2 | A | 3145 | 3023 | 59.03 | |||
3 | A | 3144 | 3022 | 24.58 | |||
4 | A | 3127 | 3006 | 126.87 | |||
5 | A | 3122 | 3000 | 11.92 | |||
6 | A | 3098 | 2978 | 5.47 | |||
7 | A | 3072 | 2953 | 22.03 | |||
8 | A | 3040 | 2922 | 27.82 | |||
9 | A | 3032 | 2914 | 39.88 | |||
10 | A | 3019 | 2902 | 27.54 | |||
11 | A | 1533 | 1473 | 12.79 | |||
12 | A | 1518 | 1459 | 12.27 | |||
13 | A | 1517 | 1458 | 8.97 | |||
14 | A | 1514 | 1456 | 10.11 | |||
15 | A | 1504 | 1446 | 1.10 | |||
16 | A | 1436 | 1380 | 19.03 | |||
17 | A | 1433 | 1377 | 10.57 | |||
18 | A | 1411 | 1356 | 27.77 | |||
19 | A | 1394 | 1340 | 4.77 | |||
20 | A | 1337 | 1285 | 0.24 | |||
21 | A | 1330 | 1278 | 6.62 | |||
22 | A | 1260 | 1211 | 7.42 | |||
23 | A | 1194 | 1147 | 12.47 | |||
24 | A | 1145 | 1100 | 17.63 | |||
25 | A | 1087 | 1045 | 68.55 | |||
26 | A | 1050 | 1010 | 2.07 | |||
27 | A | 1018 | 979 | 26.37 | |||
28 | A | 992 | 953 | 22.20 | |||
29 | A | 908 | 873 | 22.48 | |||
30 | A | 824 | 792 | 13.20 | |||
31 | A | 772 | 742 | 1.88 | |||
32 | A | 489 | 470 | 11.89 | |||
33 | A | 455 | 437 | 9.04 | |||
34 | A | 366 | 352 | 8.69 | |||
35 | A | 296 | 284 | 145.10 | |||
36 | A | 250 | 241 | 1.77 | |||
37 | A | 223 | 215 | 8.17 | |||
38 | A | 209 | 201 | 0.57 | |||
39 | A | 114 | 110 | 0.17 |
A | B | C |
---|---|---|
0.25642 | 0.11217 | 0.08682 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.545 | 1.438 | 0.054 |
H2 | -0.710 | 1.507 | 1.020 |
C3 | -1.807 | -0.692 | -0.016 |
H4 | -1.965 | -0.763 | 1.071 |
H5 | -1.816 | -1.712 | -0.423 |
C6 | -0.480 | 0.016 | -0.335 |
H7 | -0.338 | 0.067 | -1.421 |
C8 | 0.740 | -0.676 | 0.308 |
H9 | 0.723 | -1.743 | 0.037 |
H10 | 0.635 | -0.631 | 1.405 |
C11 | 2.083 | -0.051 | -0.120 |
H12 | 2.251 | -0.183 | -1.197 |
H13 | 2.089 | 1.026 | 0.088 |
H14 | 2.925 | -0.513 | 0.412 |
H15 | -2.647 | -0.138 | -0.451 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9819 | 2.4765 | 2.8093 | 3.4293 | 1.4751 | 2.0238 | 2.4873 | 3.4239 | 2.7384 | 3.0252 | 3.4655 | 2.6663 | 3.9969 | 2.6745 | H2 | 0.9819 | 2.6670 | 2.5945 | 3.6966 | 2.0271 | 2.8576 | 2.7158 | 3.6847 | 2.5552 | 3.3943 | 4.0661 | 2.9883 | 4.2022 | 2.9360 | C3 | 2.4765 | 2.6670 | 1.1003 | 1.0980 | 1.5377 | 2.1698 | 2.5682 | 2.7398 | 2.8264 | 3.9440 | 4.2569 | 4.2591 | 4.7547 | 1.0961 | H4 | 2.8093 | 2.5945 | 1.1003 | 1.7758 | 2.1880 | 3.0891 | 2.8122 | 3.0415 | 2.6251 | 4.2790 | 4.8220 | 4.5385 | 4.9404 | 1.7806 | H5 | 3.4293 | 3.6966 | 1.0980 | 1.7758 | 2.1858 | 2.5185 | 2.8529 | 2.5796 | 3.2428 | 4.2485 | 4.4127 | 4.7957 | 4.9604 | 1.7803 | C6 | 1.4751 | 2.0271 | 1.5377 | 2.1880 | 2.1858 | 1.0965 | 1.5434 | 2.1630 | 2.1654 | 2.5727 | 2.8706 | 2.7922 | 3.5257 | 2.1754 | H7 | 2.0238 | 2.8576 | 2.1698 | 3.0891 | 2.5185 | 1.0965 | 2.1690 | 2.5548 | 3.0692 | 2.7510 | 2.6105 | 3.0142 | 3.7871 | 2.5125 | C8 | 2.4873 | 2.7158 | 2.5682 | 2.8122 | 2.8529 | 1.5434 | 2.1690 | 1.1005 | 1.1028 | 1.5417 | 2.1887 | 2.1825 | 2.1930 | 3.5127 | H9 | 3.4239 | 3.6847 | 2.7398 | 3.0415 | 2.5796 | 2.1630 | 2.5548 | 1.1005 | 1.7647 | 2.1769 | 2.5085 | 3.0877 | 2.5501 | 3.7639 | H10 | 2.7384 | 2.5552 | 2.8264 | 2.6251 | 3.2428 | 2.1654 | 3.0692 | 1.1028 | 1.7647 | 2.1809 | 3.0954 | 2.5674 | 2.4984 | 3.8026 | C11 | 3.0252 | 3.3943 | 3.9440 | 4.2790 | 4.2485 | 2.5727 | 2.7510 | 1.5417 | 2.1769 | 2.1809 | 1.0986 | 1.0961 | 1.0979 | 4.7421 | H12 | 3.4655 | 4.0661 | 4.2569 | 4.8220 | 4.4127 | 2.8706 | 2.6105 | 2.1887 | 2.5085 | 3.0954 | 1.0986 | 1.7717 | 1.7755 | 4.9543 | H13 | 2.6663 | 2.9883 | 4.2591 | 4.5385 | 4.7957 | 2.7922 | 3.0142 | 2.1825 | 3.0877 | 2.5674 | 1.0961 | 1.7717 | 1.7809 | 4.9061 | H14 | 3.9969 | 4.2022 | 4.7547 | 4.9404 | 4.9604 | 3.5257 | 3.7871 | 2.1930 | 2.5501 | 2.4984 | 1.0979 | 1.7755 | 1.7809 | 5.6506 | H15 | 2.6745 | 2.9360 | 1.0961 | 1.7806 | 1.7803 | 2.1754 | 2.5125 | 3.5127 | 3.7639 | 3.8026 | 4.7421 | 4.9543 | 4.9061 | 5.6506 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.551 | O1 | C6 | H7 | 102.817 | |
O1 | C6 | C8 | 110.962 | H2 | O1 | C6 | 109.544 | |
C3 | C6 | H7 | 109.774 | C3 | C6 | C8 | 112.923 | |
H4 | C3 | H5 | 107.765 | H4 | C3 | C6 | 110.986 | |
H4 | C3 | H15 | 108.328 | H5 | C3 | C6 | 110.947 | |
H5 | C3 | H15 | 108.473 | C6 | C3 | H15 | 110.243 | |
C6 | C8 | H9 | 108.636 | C6 | C8 | H10 | 108.691 | |
C6 | C8 | C11 | 113.010 | H7 | C6 | C8 | 109.333 | |
C8 | C11 | H12 | 110.867 | C8 | C11 | H13 | 110.531 | |
C8 | C11 | H14 | 111.258 | H9 | C8 | H10 | 106.435 | |
H9 | C8 | C11 | 109.834 | H10 | C8 | C11 | 110.009 | |
H12 | C11 | H13 | 107.664 | H12 | C11 | H14 | 107.868 | |
H13 | C11 | H14 | 108.527 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.483 | |||
2 | H | 0.325 | |||
3 | C | -0.661 | |||
4 | H | 0.184 | |||
5 | H | 0.197 | |||
6 | C | 0.028 | |||
7 | H | 0.187 | |||
8 | C | -0.319 | |||
9 | H | 0.176 | |||
10 | H | 0.168 | |||
11 | C | -0.636 | |||
12 | H | 0.192 | |||
13 | H | 0.222 | |||
14 | H | 0.195 | |||
15 | H | 0.225 |
x | y | z | Total | |
---|---|---|---|---|
-0.188 | -1.740 | 1.149 | 2.094 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.350 | 0.105 | -0.099 |
y | 0.105 | 6.666 | 0.164 |
z | -0.099 | 0.164 | 6.430 |
<r2> | 149.339 |
---|---|
(<r2>)1/2 | 12.220 |