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 | -555.509651 |
Energy at 298.15K | -555.520549 |
HF Energy | -554.804247 |
Nuclear repulsion energy | 236.986494 |
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 | 3198 | 3002 | 24.50 | |||
2 | A | 3197 | 3000 | 11.38 | |||
3 | A | 3175 | 2981 | 34.81 | |||
4 | A | 3168 | 2974 | 27.32 | |||
5 | A | 3127 | 2935 | 22.13 | |||
6 | A | 3112 | 2921 | 4.25 | |||
7 | A | 3103 | 2912 | 18.06 | |||
8 | A | 3096 | 2906 | 25.05 | |||
9 | A | 3081 | 2892 | 19.21 | |||
10 | A | 2734 | 2566 | 17.66 | |||
11 | A | 1569 | 1473 | 6.30 | |||
12 | A | 1558 | 1462 | 5.36 | |||
13 | A | 1556 | 1461 | 5.51 | |||
14 | A | 1554 | 1458 | 8.26 | |||
15 | A | 1547 | 1452 | 1.47 | |||
16 | A | 1476 | 1386 | 10.06 | |||
17 | A | 1473 | 1383 | 2.08 | |||
18 | A | 1438 | 1350 | 0.84 | |||
19 | A | 1385 | 1300 | 11.50 | |||
20 | A | 1357 | 1274 | 0.28 | |||
21 | A | 1325 | 1244 | 2.66 | |||
22 | A | 1231 | 1155 | 1.15 | |||
23 | A | 1170 | 1098 | 6.17 | |||
24 | A | 1165 | 1094 | 6.74 | |||
25 | A | 1080 | 1014 | 0.15 | |||
26 | A | 1048 | 983 | 6.86 | |||
27 | A | 1007 | 945 | 3.03 | |||
28 | A | 913 | 857 | 7.71 | |||
29 | A | 891 | 836 | 3.36 | |||
30 | A | 818 | 768 | 6.83 | |||
31 | A | 647 | 607 | 3.08 | |||
32 | A | 472 | 443 | 0.49 | |||
33 | A | 392 | 368 | 1.24 | |||
34 | A | 345 | 324 | 1.16 | |||
35 | A | 265 | 249 | 0.21 | |||
36 | A | 240 | 225 | 0.23 | |||
37 | A | 227 | 213 | 0.64 | |||
38 | A | 203 | 191 | 20.19 | |||
39 | A | 113 | 106 | 0.19 |
A | B | C |
---|---|---|
0.15005 | 0.10101 | 0.06605 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.982 | -1.204 | -0.005 |
H2 | 1.216 | -0.973 | 1.301 |
C3 | 1.203 | 1.567 | -0.017 |
H4 | 1.397 | 1.603 | 1.061 |
H5 | 0.776 | 2.532 | -0.314 |
C6 | 0.232 | 0.435 | -0.349 |
H7 | 0.070 | 0.414 | -1.434 |
C8 | -1.122 | 0.627 | 0.343 |
H9 | -1.445 | 1.660 | 0.154 |
H10 | -0.980 | 0.543 | 1.428 |
C11 | -2.215 | -0.333 | -0.120 |
H12 | -2.389 | -0.234 | -1.197 |
H13 | -1.940 | -1.371 | 0.083 |
H14 | -3.158 | -0.120 | 0.393 |
H15 | 2.157 | 1.432 | -0.531 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3467 | 2.7799 | 3.0318 | 3.7540 | 1.8358 | 2.3432 | 2.8117 | 3.7579 | 2.9927 | 3.3162 | 3.7048 | 2.9288 | 4.2988 | 2.9335 | H2 | 1.3467 | 2.8614 | 2.5940 | 3.8838 | 2.3824 | 3.2733 | 2.9912 | 3.9151 | 2.6711 | 3.7684 | 4.4472 | 3.4063 | 4.5483 | 3.1663 | C3 | 2.7799 | 2.8614 | 1.0958 | 1.0957 | 1.5278 | 2.1500 | 2.5333 | 2.6544 | 2.8106 | 3.9122 | 4.1872 | 4.3037 | 4.6941 | 1.0926 | H4 | 3.0318 | 2.5940 | 1.0958 | 1.7716 | 2.1708 | 3.0664 | 2.7957 | 2.9834 | 2.6284 | 4.2656 | 4.7754 | 4.5763 | 4.9164 | 1.7726 | H5 | 3.7540 | 3.8838 | 1.0957 | 1.7716 | 2.1660 | 2.4976 | 2.7680 | 2.4312 | 3.1741 | 4.1467 | 4.2943 | 4.7717 | 4.7973 | 1.7783 | C6 | 1.8358 | 2.3824 | 1.5278 | 2.1708 | 2.1660 | 1.0966 | 1.5326 | 2.1363 | 2.1538 | 2.5752 | 2.8339 | 2.8580 | 3.5146 | 2.1757 | H7 | 2.3432 | 3.2733 | 2.1500 | 3.0664 | 2.4976 | 1.0966 | 2.1500 | 2.5238 | 3.0511 | 2.7397 | 2.5530 | 3.0866 | 3.7473 | 2.4919 | C8 | 2.8117 | 2.9912 | 2.5333 | 2.7957 | 2.7680 | 1.5326 | 2.1500 | 1.0984 | 1.0981 | 1.5270 | 2.1715 | 2.1751 | 2.1697 | 3.4879 | H9 | 3.7579 | 3.9151 | 2.6544 | 2.9834 | 2.4312 | 2.1363 | 2.5238 | 1.0984 | 1.7574 | 2.1551 | 2.5108 | 3.0727 | 2.4830 | 3.6734 | H10 | 2.9927 | 2.6711 | 2.8106 | 2.6284 | 3.1741 | 2.1538 | 3.0511 | 1.0981 | 1.7574 | 2.1658 | 3.0788 | 2.5288 | 2.5018 | 3.8038 | C11 | 3.3162 | 3.7684 | 3.9122 | 4.2656 | 4.1467 | 2.5752 | 2.7397 | 1.5270 | 2.1551 | 2.1658 | 1.0956 | 1.0927 | 1.0943 | 4.7333 | H12 | 3.7048 | 4.4472 | 4.1872 | 4.7754 | 4.2943 | 2.8339 | 2.5530 | 2.1715 | 2.5108 | 3.0788 | 1.0956 | 1.7703 | 1.7700 | 4.8868 | H13 | 2.9288 | 3.4063 | 4.3037 | 4.5763 | 4.7717 | 2.8580 | 3.0866 | 2.1751 | 3.0727 | 2.5288 | 1.0927 | 1.7703 | 1.7733 | 5.0024 | H14 | 4.2988 | 4.5483 | 4.6941 | 4.9164 | 4.7973 | 3.5146 | 3.7473 | 2.1697 | 2.4830 | 2.5018 | 1.0943 | 1.7700 | 1.7733 | 5.6141 | H15 | 2.9335 | 3.1663 | 1.0926 | 1.7726 | 1.7783 | 2.1757 | 2.4919 | 3.4879 | 3.6734 | 3.8038 | 4.7333 | 4.8868 | 5.0024 | 5.6141 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 111.143 | S1 | C6 | H7 | 103.176 | |
S1 | C6 | C8 | 112.863 | H2 | S1 | C6 | 95.710 | |
C3 | C6 | H7 | 108.905 | C3 | C6 | C8 | 111.736 | |
H4 | C3 | H5 | 107.876 | H4 | C3 | C6 | 110.586 | |
H4 | C3 | H15 | 108.199 | H5 | C3 | C6 | 110.208 | |
H5 | C3 | H15 | 108.707 | C6 | C3 | H15 | 111.170 | |
C6 | C8 | H9 | 107.431 | C6 | C8 | H10 | 108.782 | |
C6 | C8 | C11 | 114.630 | H7 | C6 | C8 | 108.578 | |
C8 | C11 | H12 | 110.707 | C8 | C11 | H13 | 111.172 | |
C8 | C11 | H14 | 110.644 | H9 | C8 | H10 | 106.276 | |
H9 | C8 | C11 | 109.256 | H10 | C8 | C11 | 110.108 | |
H12 | C11 | H13 | 107.997 | H12 | C11 | H14 | 107.850 | |
H13 | C11 | H14 | 108.352 |