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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -271.065991 |
Energy at 298.15K | -271.079824 |
Nuclear repulsion energy | 256.204341 |
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' | 4028 | 3637 | 23.99 | |||
2 | A' | 3254 | 2938 | 110.36 | |||
3 | A' | 3252 | 2936 | 76.99 | |||
4 | A' | 3204 | 2893 | 27.18 | |||
5 | A' | 3194 | 2884 | 55.69 | |||
6 | A' | 3183 | 2874 | 5.79 | |||
7 | A' | 3165 | 2858 | 21.05 | |||
8 | A' | 1694 | 1530 | 1.87 | |||
9 | A' | 1669 | 1507 | 13.18 | |||
10 | A' | 1665 | 1503 | 9.29 | |||
11 | A' | 1652 | 1491 | 3.49 | |||
12 | A' | 1595 | 1440 | 3.91 | |||
13 | A' | 1587 | 1433 | 5.67 | |||
14 | A' | 1532 | 1383 | 1.62 | |||
15 | A' | 1472 | 1329 | 16.57 | |||
16 | A' | 1336 | 1207 | 47.24 | |||
17 | A' | 1330 | 1201 | 2.44 | |||
18 | A' | 1238 | 1118 | 22.41 | |||
19 | A' | 1130 | 1021 | 83.72 | |||
20 | A' | 1075 | 970 | 24.08 | |||
21 | A' | 1032 | 932 | 12.91 | |||
22 | A' | 846 | 764 | 7.02 | |||
23 | A' | 609 | 550 | 1.69 | |||
24 | A' | 440 | 398 | 7.84 | |||
25 | A' | 352 | 318 | 9.34 | |||
26 | A' | 267 | 241 | 0.05 | |||
27 | A' | 230 | 208 | 3.32 | |||
28 | A" | 3254 | 2938 | 106.25 | |||
29 | A" | 3249 | 2934 | 3.47 | |||
30 | A" | 3243 | 2928 | 8.70 | |||
31 | A" | 3221 | 2908 | 23.47 | |||
32 | A" | 3179 | 2870 | 34.16 | |||
33 | A" | 1657 | 1496 | 1.98 | |||
34 | A" | 1646 | 1486 | 0.65 | |||
35 | A" | 1568 | 1416 | 9.38 | |||
36 | A" | 1514 | 1367 | 2.20 | |||
37 | A" | 1457 | 1315 | 0.15 | |||
38 | A" | 1367 | 1235 | 0.06 | |||
39 | A" | 1291 | 1166 | 9.10 | |||
40 | A" | 1101 | 994 | 0.05 | |||
41 | A" | 1062 | 959 | 0.08 | |||
42 | A" | 1030 | 930 | 0.88 | |||
43 | A" | 878 | 793 | 0.00 | |||
44 | A" | 401 | 362 | 0.25 | |||
45 | A" | 302 | 272 | 193.01 | |||
46 | A" | 253 | 228 | 2.34 | |||
47 | A" | 114 | 103 | 0.00 | |||
48 | A" | 75 | 68 | 16.07 |
A | B | C |
---|---|---|
0.20128 | 0.06176 | 0.05531 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.238 | -0.359 | 2.162 |
H2 | 1.238 | -0.359 | -2.162 |
H3 | 0.503 | -1.700 | -1.302 |
H4 | 0.503 | -1.700 | 1.302 |
H5 | 2.241 | -1.508 | -1.298 |
H6 | 2.241 | -1.508 | 1.298 |
H7 | 0.045 | 1.490 | 0.870 |
H8 | 0.045 | 1.490 | -0.870 |
H9 | -1.490 | -0.456 | -0.878 |
H10 | -1.490 | -0.456 | 0.878 |
C11 | 1.302 | -0.966 | -1.266 |
C12 | 1.302 | -0.966 | 1.266 |
C13 | 0.000 | 0.843 | 0.000 |
C14 | -1.361 | 0.166 | 0.000 |
H15 | -3.236 | 0.905 | 0.000 |
O16 | -2.339 | 1.219 | 0.000 |
H17 | 2.094 | 0.549 | 0.000 |
C18 | 1.221 | -0.099 | 0.000 |
H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | C11 | C12 | C13 | C14 | H15 | O16 | H17 | C18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 4.3247 | 3.7871 | 1.7547 | 3.7821 | 1.7532 | 2.5517 | 3.7460 | 4.0862 | 3.0167 | 3.4821 | 1.0849 | 2.7661 | 3.4209 | 5.1273 | 4.4677 | 2.4966 | 2.1779 | H2 | 4.3247 | 1.7547 | 3.7871 | 1.7532 | 3.7821 | 3.7460 | 2.5517 | 3.0167 | 4.0862 | 1.0849 | 3.4821 | 2.7661 | 3.4209 | 5.1273 | 4.4677 | 2.4966 | 2.1779 | H3 | 3.7871 | 1.7547 | 2.6044 | 1.7482 | 3.1336 | 3.8865 | 3.2520 | 2.3878 | 3.2057 | 1.0851 | 2.7876 | 2.9009 | 2.9415 | 4.7398 | 4.2777 | 3.0473 | 2.1848 | H4 | 1.7547 | 3.7871 | 2.6044 | 3.1336 | 1.7482 | 3.2520 | 3.8865 | 3.2057 | 2.3878 | 2.7876 | 1.0851 | 2.9009 | 2.9415 | 4.7398 | 4.2777 | 3.0473 | 2.1848 | H5 | 3.7821 | 1.7532 | 1.7482 | 3.1336 | 2.5969 | 4.3023 | 3.7409 | 3.8993 | 4.4460 | 1.0849 | 2.7841 | 3.4977 | 4.1784 | 6.1243 | 5.4865 | 2.4373 | 2.1707 | H6 | 1.7532 | 3.7821 | 3.1336 | 1.7482 | 2.5969 | 3.7409 | 4.3023 | 4.4460 | 3.8993 | 2.7841 | 1.0849 | 3.4977 | 4.1784 | 6.1243 | 5.4865 | 2.4373 | 2.1707 | H7 | 2.5517 | 3.7460 | 3.8865 | 3.2520 | 4.3023 | 3.7409 | 1.7391 | 3.0333 | 2.4791 | 3.4888 | 2.7873 | 1.0851 | 2.1180 | 3.4449 | 2.5525 | 2.4162 | 2.1595 | H8 | 3.7460 | 2.5517 | 3.2520 | 3.8865 | 3.7409 | 4.3023 | 1.7391 | 2.4791 | 3.0333 | 2.7873 | 3.4888 | 1.0851 | 2.1180 | 3.4449 | 2.5525 | 2.4162 | 2.1595 | H9 | 4.0862 | 3.0167 | 2.3878 | 3.2057 | 3.8993 | 4.4460 | 3.0333 | 2.4791 | 1.7566 | 2.8644 | 3.5569 | 2.1631 | 1.0840 | 2.3816 | 2.0733 | 3.8247 | 2.8718 | H10 | 3.0167 | 4.0862 | 3.2057 | 2.3878 | 4.4460 | 3.8993 | 2.4791 | 3.0333 | 1.7566 | 3.5569 | 2.8644 | 2.1631 | 1.0840 | 2.3816 | 2.0733 | 3.8247 | 2.8718 | C11 | 3.4821 | 1.0849 | 1.0851 | 2.7876 | 1.0849 | 2.7841 | 3.4888 | 2.7873 | 2.8644 | 3.5569 | 2.5316 | 2.5629 | 3.1577 | 5.0691 | 4.4310 | 2.1276 | 1.5364 | C12 | 1.0849 | 3.4821 | 2.7876 | 1.0851 | 2.7841 | 1.0849 | 2.7873 | 3.4888 | 3.5569 | 2.8644 | 2.5316 | 2.5629 | 3.1577 | 5.0691 | 4.4310 | 2.1276 | 1.5364 | C13 | 2.7661 | 2.7661 | 2.9009 | 2.9009 | 3.4977 | 3.4977 | 1.0851 | 1.0851 | 2.1631 | 2.1631 | 2.5629 | 2.5629 | 1.5195 | 3.2368 | 2.3692 | 2.1144 | 1.5418 | C14 | 3.4209 | 3.4209 | 2.9415 | 2.9415 | 4.1784 | 4.1784 | 2.1180 | 2.1180 | 1.0840 | 1.0840 | 3.1577 | 3.1577 | 1.5195 | 2.0160 | 1.4377 | 3.4757 | 2.5947 | H15 | 5.1273 | 5.1273 | 4.7398 | 4.7398 | 6.1243 | 6.1243 | 3.4449 | 3.4449 | 2.3816 | 2.3816 | 5.0691 | 5.0691 | 3.2368 | 2.0160 | 0.9506 | 5.3420 | 4.5685 | O16 | 4.4677 | 4.4677 | 4.2777 | 4.2777 | 5.4865 | 5.4865 | 2.5525 | 2.5525 | 2.0733 | 2.0733 | 4.4310 | 4.4310 | 2.3692 | 1.4377 | 0.9506 | 4.4834 | 3.7961 | H17 | 2.4966 | 2.4966 | 3.0473 | 3.0473 | 2.4373 | 2.4373 | 2.4162 | 2.4162 | 3.8247 | 3.8247 | 2.1276 | 2.1276 | 2.1144 | 3.4757 | 5.3420 | 4.4834 | 1.0878 | C18 | 2.1779 | 2.1779 | 2.1848 | 2.1848 | 2.1707 | 2.1707 | 2.1595 | 2.1595 | 2.8718 | 2.8718 | 1.5364 | 1.5364 | 1.5418 | 2.5947 | 4.5685 | 3.7961 | 1.0878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C12 | H4 | 107.926 | H1 | C12 | H6 | 107.804 | |
H1 | C12 | C18 | 111.207 | H2 | C11 | H3 | 107.926 | |
H2 | C11 | H5 | 107.804 | H2 | C11 | C18 | 111.207 | |
H3 | C11 | H5 | 107.345 | H3 | C11 | C18 | 111.749 | |
H4 | C12 | H6 | 107.345 | H4 | C12 | C18 | 111.749 | |
H5 | C11 | C18 | 110.631 | H6 | C12 | C18 | 110.631 | |
H7 | C13 | H8 | 106.522 | H7 | C13 | C14 | 107.649 | |
H7 | C13 | C18 | 109.357 | H8 | C13 | C14 | 107.649 | |
H8 | C13 | C18 | 109.357 | H9 | C14 | H10 | 108.232 | |
H9 | C14 | C13 | 111.264 | H9 | C14 | O16 | 109.812 | |
H10 | C14 | C13 | 111.264 | H10 | C14 | O16 | 109.812 | |
C11 | C18 | C12 | 110.951 | C11 | C18 | C13 | 112.738 | |
C11 | C18 | H17 | 107.101 | C12 | C18 | C13 | 112.738 | |
C12 | C18 | H17 | 107.101 | C13 | C14 | O16 | 106.449 | |
C13 | C18 | H17 | 105.747 | C14 | C13 | C18 | 115.897 | |
C14 | O16 | H15 | 113.584 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.154 | 0.037 | ||
2 | H | 0.154 | 0.037 | ||
3 | H | 0.143 | 0.026 | ||
4 | H | 0.143 | 0.026 | ||
5 | H | 0.153 | 0.043 | ||
6 | H | 0.153 | 0.043 | ||
7 | H | 0.172 | 0.043 | ||
8 | H | 0.172 | 0.043 | ||
9 | H | 0.146 | -0.065 | ||
10 | H | 0.146 | -0.065 | ||
11 | C | -0.443 | -0.192 | ||
12 | C | -0.443 | -0.192 | ||
13 | C | -0.284 | -0.161 | ||
14 | C | 0.029 | 0.559 | ||
15 | H | 0.399 | 0.478 | ||
16 | O | -0.763 | -0.875 | ||
17 | H | 0.164 | -0.043 | ||
18 | C | -0.195 | 0.256 |
x | y | z | Total | |
---|---|---|---|---|
-0.170 | -1.967 | 0.000 | 1.975 | |
CHELPG | -0.161 | -1.968 | 0.000 | 1.974 |
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.678 | -0.543 | 0.000 |
y | -0.543 | 7.666 | 0.000 |
z | 0.000 | 0.000 | 7.623 |
<r2> | 224.744 |
---|---|
(<r2>)1/2 | 14.991 |