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 | -554.901349 |
Energy at 298.15K | -554.912351 |
Nuclear repulsion energy | 234.584489 |
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 | 3244 | 2953 | 27.53 | |||
2 | A | 3232 | 2942 | 37.43 | |||
3 | A | 3217 | 2929 | 79.99 | |||
4 | A | 3211 | 2923 | 46.49 | |||
5 | A | 3203 | 2916 | 9.09 | |||
6 | A | 3193 | 2907 | 29.49 | |||
7 | A | 3156 | 2873 | 31.04 | |||
8 | A | 3151 | 2868 | 3.99 | |||
9 | A | 3148 | 2866 | 25.84 | |||
10 | A | 2853 | 2598 | 4.25 | |||
11 | A | 1627 | 1481 | 11.18 | |||
12 | A | 1622 | 1476 | 3.64 | |||
13 | A | 1616 | 1471 | 3.86 | |||
14 | A | 1606 | 1462 | 1.72 | |||
15 | A | 1601 | 1457 | 2.80 | |||
16 | A | 1548 | 1409 | 6.43 | |||
17 | A | 1531 | 1394 | 4.30 | |||
18 | A | 1497 | 1363 | 2.27 | |||
19 | A | 1481 | 1348 | 1.96 | |||
20 | A | 1398 | 1272 | 26.00 | |||
21 | A | 1343 | 1223 | 3.25 | |||
22 | A | 1289 | 1174 | 6.49 | |||
23 | A | 1232 | 1122 | 2.75 | |||
24 | A | 1174 | 1069 | 2.24 | |||
25 | A | 1045 | 951 | 0.45 | |||
26 | A | 1037 | 944 | 0.07 | |||
27 | A | 1006 | 916 | 1.08 | |||
28 | A | 977 | 889 | 2.74 | |||
29 | A | 945 | 860 | 1.05 | |||
30 | A | 852 | 775 | 3.57 | |||
31 | A | 772 | 703 | 2.71 | |||
32 | A | 455 | 415 | 0.13 | |||
33 | A | 419 | 381 | 1.22 | |||
34 | A | 361 | 328 | 0.16 | |||
35 | A | 268 | 244 | 0.09 | |||
36 | A | 236 | 214 | 0.37 | |||
37 | A | 221 | 201 | 1.55 | |||
38 | A | 175 | 160 | 11.95 | |||
39 | A | 82 | 75 | 8.49 |
A | B | C |
---|---|---|
0.24750 | 0.07107 | 0.05944 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.039 | 1.447 | 0.164 |
H2 | 0.166 | 2.050 | -0.047 |
H3 | 1.213 | 1.477 | 1.235 |
H4 | 1.888 | 1.911 | -0.324 |
S5 | -1.908 | 0.066 | -0.131 |
H6 | -2.712 | -0.819 | 0.449 |
C7 | 2.146 | -0.801 | -0.068 |
H8 | 2.057 | -1.811 | -0.452 |
H9 | 2.995 | -0.334 | -0.552 |
H10 | 2.365 | -0.865 | 0.994 |
C11 | -0.316 | -0.700 | 0.344 |
H12 | -0.343 | -1.735 | 0.036 |
H13 | -0.218 | -0.665 | 1.420 |
C14 | 0.870 | 0.006 | -0.318 |
H15 | 0.690 | 0.023 | -1.388 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0820 | 1.0856 | 1.0838 | 3.2681 | 4.3914 | 2.5162 | 3.4679 | 2.7409 | 2.7916 | 2.5450 | 3.4708 | 2.7606 | 1.5285 | 2.1352 | H2 | 1.0820 | 1.7515 | 1.7500 | 2.8716 | 4.0937 | 3.4712 | 4.3181 | 3.7347 | 3.7971 | 2.8191 | 3.8196 | 3.1101 | 2.1792 | 2.4870 | H3 | 1.0856 | 1.7515 | 1.7530 | 3.6883 | 4.6150 | 2.7850 | 3.7905 | 3.1065 | 2.6215 | 2.8060 | 3.7650 | 2.5835 | 2.1662 | 3.0448 | H4 | 1.0838 | 1.7500 | 1.7530 | 4.2256 | 5.4048 | 2.7366 | 3.7280 | 2.5142 | 3.1102 | 3.4818 | 4.2893 | 3.7575 | 2.1602 | 2.4771 | S5 | 3.2681 | 2.8716 | 3.6883 | 4.2256 | 1.3288 | 4.1460 | 4.3985 | 4.9379 | 4.5156 | 1.8295 | 2.3919 | 2.4080 | 2.7857 | 2.8865 | H6 | 4.3914 | 4.0937 | 4.6150 | 5.4048 | 1.3288 | 4.8849 | 4.9535 | 5.8146 | 5.1058 | 2.4010 | 2.5734 | 2.6805 | 3.7552 | 3.9567 | C7 | 2.5162 | 3.4712 | 2.7850 | 2.7366 | 4.1460 | 4.8849 | 1.0839 | 1.0837 | 1.0855 | 2.4979 | 2.6595 | 2.7967 | 1.5295 | 2.1312 | H8 | 3.4679 | 4.3181 | 3.7905 | 3.7280 | 4.3985 | 4.9535 | 1.0839 | 1.7521 | 1.7544 | 2.7384 | 2.4498 | 3.1617 | 2.1738 | 2.4711 | H9 | 2.7409 | 3.7347 | 3.1065 | 2.5142 | 4.9379 | 5.8146 | 1.0837 | 1.7521 | 1.7517 | 3.4499 | 3.6671 | 3.7852 | 2.1646 | 2.4784 | H10 | 2.7916 | 3.7971 | 2.6215 | 3.1102 | 4.5156 | 5.1058 | 1.0855 | 1.7544 | 1.7517 | 2.7633 | 3.0002 | 2.6257 | 2.1704 | 3.0442 | C11 | 2.5450 | 2.8191 | 2.8060 | 3.4818 | 1.8295 | 2.4010 | 2.4979 | 2.7384 | 3.4499 | 2.7633 | 1.0799 | 1.0817 | 1.5309 | 2.1294 | H12 | 3.4708 | 3.8196 | 3.7650 | 4.2893 | 2.3919 | 2.5734 | 2.6595 | 2.4498 | 3.6671 | 3.0002 | 1.0799 | 1.7541 | 2.1507 | 2.4864 | H13 | 2.7606 | 3.1101 | 2.5835 | 3.7575 | 2.4080 | 2.6805 | 2.7967 | 3.1617 | 3.7852 | 2.6257 | 1.0817 | 1.7541 | 2.1580 | 3.0311 | C14 | 1.5285 | 2.1792 | 2.1662 | 2.1602 | 2.7857 | 3.7552 | 1.5295 | 2.1738 | 2.1646 | 2.1704 | 1.5309 | 2.1507 | 2.1580 | 1.0861 | H15 | 2.1352 | 2.4870 | 3.0448 | 2.4771 | 2.8865 | 3.9567 | 2.1312 | 2.4711 | 2.4784 | 3.0442 | 2.1294 | 2.4864 | 3.0311 | 1.0861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.735 | C1 | C14 | C11 | 112.582 | |
C1 | C14 | H15 | 108.310 | H2 | C1 | H3 | 107.805 | |
H2 | C1 | H4 | 107.812 | H2 | C1 | C14 | 112.055 | |
H3 | C1 | H4 | 107.816 | H3 | C1 | C14 | 110.781 | |
H4 | C1 | C14 | 110.411 | S5 | C11 | H12 | 107.800 | |
S5 | C11 | H13 | 108.887 | S5 | C11 | C14 | 111.680 | |
H6 | S5 | C11 | 97.707 | C7 | C14 | C11 | 109.416 | |
C7 | C14 | H15 | 107.936 | H8 | C7 | H9 | 107.861 | |
H8 | C7 | H10 | 107.939 | H8 | C7 | C14 | 111.421 | |
H9 | C7 | H10 | 107.711 | H9 | C7 | C14 | 110.704 | |
H10 | C7 | C14 | 111.054 | C11 | C14 | H15 | 107.703 | |
H12 | C11 | H13 | 108.475 | H12 | C11 | C14 | 109.723 | |
H13 | C11 | C14 | 110.190 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -1.027 | |||
2 | H | 0.290 | |||
3 | H | 0.268 | |||
4 | H | 0.278 | |||
5 | S | -0.361 | |||
6 | H | 0.031 | |||
7 | C | -1.052 | |||
8 | H | 0.267 | |||
9 | H | 0.264 | |||
10 | H | 0.274 | |||
11 | C | -0.436 | |||
12 | H | 0.309 | |||
13 | H | 0.271 | |||
14 | C | 0.230 | |||
15 | H | 0.396 |
x | y | z | Total | |
---|---|---|---|---|
1.188 | -1.095 | 0.630 | 1.734 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.061 | -0.181 | 0.072 |
y | -0.181 | 9.782 | -0.024 |
z | 0.072 | -0.024 | 8.932 |
<r2> | 202.132 |
---|---|
(<r2>)1/2 | 14.217 |