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 | -556.508368 |
Energy at 298.15K | -556.519209 |
HF Energy | -556.508368 |
Nuclear repulsion energy | 234.708767 |
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 | 3169 | 3001 | 20.05 | |||
2 | A | 3158 | 2990 | 27.81 | |||
3 | A | 3151 | 2984 | 36.07 | |||
4 | A | 3146 | 2979 | 15.71 | |||
5 | A | 3141 | 2975 | 9.83 | |||
6 | A | 3091 | 2927 | 29.19 | |||
7 | A | 3075 | 2912 | 18.38 | |||
8 | A | 3069 | 2907 | 8.80 | |||
9 | A | 3067 | 2904 | 11.45 | |||
10 | A | 2759 | 2613 | 18.78 | |||
11 | A | 1540 | 1458 | 14.58 | |||
12 | A | 1536 | 1454 | 2.58 | |||
13 | A | 1526 | 1445 | 4.31 | |||
14 | A | 1517 | 1437 | 0.46 | |||
15 | A | 1505 | 1426 | 4.63 | |||
16 | A | 1450 | 1373 | 9.24 | |||
17 | A | 1432 | 1356 | 6.11 | |||
18 | A | 1396 | 1322 | 3.24 | |||
19 | A | 1380 | 1307 | 2.98 | |||
20 | A | 1303 | 1234 | 28.42 | |||
21 | A | 1257 | 1190 | 5.39 | |||
22 | A | 1215 | 1151 | 4.57 | |||
23 | A | 1171 | 1109 | 2.89 | |||
24 | A | 1105 | 1047 | 3.07 | |||
25 | A | 1001 | 948 | 1.59 | |||
26 | A | 984 | 932 | 0.82 | |||
27 | A | 948 | 898 | 2.59 | |||
28 | A | 938 | 889 | 2.31 | |||
29 | A | 889 | 841 | 2.57 | |||
30 | A | 833 | 789 | 2.60 | |||
31 | A | 758 | 718 | 1.47 | |||
32 | A | 434 | 411 | 0.06 | |||
33 | A | 404 | 382 | 1.18 | |||
34 | A | 346 | 328 | 0.15 | |||
35 | A | 261 | 247 | 0.19 | |||
36 | A | 238 | 225 | 5.66 | |||
37 | A | 216 | 204 | 2.83 | |||
38 | A | 212 | 201 | 13.97 | |||
39 | A | 99 | 94 | 4.22 |
A | B | C |
---|---|---|
0.24838 | 0.07193 | 0.06004 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.902 | 1.436 | 0.149 |
H2 | 0.006 | 1.997 | -0.112 |
H3 | 1.016 | 1.425 | 1.236 |
H4 | 1.772 | 1.920 | -0.296 |
S5 | -1.704 | 0.041 | -0.099 |
H6 | -2.501 | -0.537 | 0.392 |
C7 | 2.059 | -0.771 | 0.008 |
H8 | 1.995 | -1.795 | -0.359 |
H9 | 2.931 | -0.289 | -0.437 |
H10 | 2.172 | -0.786 | 1.092 |
C11 | -0.428 | -0.694 | 0.257 |
H12 | -0.471 | -1.721 | -0.116 |
H13 | -0.293 | -0.714 | 1.345 |
C14 | 0.793 | 0.000 | -0.366 |
H15 | 0.681 | 0.013 | -1.451 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0890 | 1.0934 | 1.0904 | 2.9664 | 3.9412 | 2.4961 | 3.4478 | 2.7263 | 2.7269 | 2.5139 | 3.4532 | 2.7351 | 1.5291 | 2.1522 | H2 | 1.0890 | 1.7793 | 1.7766 | 2.5980 | 3.6001 | 3.4486 | 4.2883 | 3.7258 | 3.7260 | 2.7511 | 3.7488 | 3.0921 | 2.1610 | 2.4863 | H3 | 1.0934 | 1.7793 | 1.7791 | 3.3316 | 4.1150 | 2.7246 | 3.7245 | 3.0667 | 2.4991 | 2.7455 | 3.7341 | 2.5103 | 2.1561 | 3.0541 | H4 | 1.0904 | 1.7766 | 1.7791 | 3.9561 | 4.9767 | 2.7239 | 3.7220 | 2.4986 | 3.0674 | 3.4615 | 4.2806 | 3.7278 | 2.1560 | 2.4816 | S5 | 2.9664 | 2.5980 | 3.3316 | 3.9561 | 1.1004 | 3.8519 | 4.1379 | 4.6590 | 4.1387 | 1.5157 | 2.1516 | 2.1558 | 2.5121 | 2.7419 | H6 | 3.9412 | 3.6001 | 4.1150 | 4.9767 | 1.1004 | 4.5828 | 4.7287 | 5.5004 | 4.7319 | 2.0834 | 2.4050 | 2.4112 | 3.4230 | 3.7184 | C7 | 2.4961 | 3.4486 | 2.7246 | 2.7239 | 3.8519 | 4.5828 | 1.0889 | 1.0909 | 1.0899 | 2.5012 | 2.7057 | 2.7070 | 1.5291 | 2.1546 | H8 | 3.4478 | 4.2883 | 3.7245 | 3.7220 | 4.1379 | 4.7287 | 1.0889 | 1.7746 | 1.7761 | 2.7315 | 2.4788 | 3.0512 | 2.1599 | 2.4870 | H9 | 2.7263 | 3.7258 | 3.0667 | 2.4986 | 4.6590 | 5.5004 | 1.0909 | 1.7746 | 1.7775 | 3.4538 | 3.7050 | 3.7084 | 2.1581 | 2.4857 | H10 | 2.7269 | 3.7260 | 2.4991 | 3.0674 | 4.1387 | 4.7319 | 1.0899 | 1.7761 | 1.7775 | 2.7324 | 3.0530 | 2.4796 | 2.1550 | 3.0537 | C11 | 2.5139 | 2.7511 | 2.7455 | 3.4615 | 1.5157 | 2.0834 | 2.5012 | 2.7315 | 3.4538 | 2.7324 | 1.0937 | 1.0965 | 1.5372 | 2.1562 | H12 | 3.4532 | 3.7488 | 3.7341 | 4.2806 | 2.1516 | 2.4050 | 2.7057 | 2.4788 | 3.7050 | 3.0530 | 1.0937 | 1.7843 | 2.1506 | 2.4734 | H13 | 2.7351 | 3.0921 | 2.5103 | 3.7278 | 2.1558 | 2.4112 | 2.7070 | 3.0512 | 3.7084 | 2.4796 | 1.0965 | 1.7843 | 2.1493 | 3.0490 | C14 | 1.5291 | 2.1610 | 2.1561 | 2.1560 | 2.5121 | 3.4230 | 1.5291 | 2.1599 | 2.1581 | 2.1550 | 1.5372 | 2.1506 | 2.1493 | 1.0905 | H15 | 2.1522 | 2.4863 | 3.0541 | 2.4816 | 2.7419 | 3.7184 | 2.1546 | 2.4870 | 2.4857 | 3.0537 | 2.1562 | 2.4734 | 3.0490 | 1.0905 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 109.413 | C1 | C14 | C11 | 110.139 | |
C1 | C14 | H15 | 109.349 | H2 | C1 | H3 | 109.234 | |
H2 | C1 | H4 | 109.216 | H2 | C1 | C14 | 110.128 | |
H3 | C1 | H4 | 109.113 | H3 | C1 | C14 | 109.480 | |
H4 | C1 | C14 | 109.651 | S5 | C11 | H12 | 110.039 | |
S5 | C11 | H13 | 110.201 | S5 | C11 | C14 | 110.741 | |
H6 | S5 | C11 | 104.450 | C7 | C14 | C11 | 109.309 | |
C7 | C14 | H15 | 109.526 | H8 | C7 | H9 | 109.003 | |
H8 | C7 | H10 | 109.205 | H8 | C7 | C14 | 110.039 | |
H9 | C7 | H10 | 109.196 | H9 | C7 | C14 | 109.781 | |
H10 | C7 | C14 | 109.598 | C11 | C14 | H15 | 109.092 | |
H12 | C11 | H13 | 109.107 | H12 | C11 | C14 | 108.481 | |
H13 | C11 | C14 | 108.219 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.477 | |||
2 | H | 0.184 | |||
3 | H | 0.154 | |||
4 | H | 0.160 | |||
5 | S | -0.086 | |||
6 | H | 0.099 | |||
7 | C | -0.473 | |||
8 | H | 0.160 | |||
9 | H | 0.166 | |||
10 | H | 0.155 | |||
11 | C | -0.434 | |||
12 | H | 0.187 | |||
13 | H | 0.181 | |||
14 | C | -0.140 | |||
15 | H | 0.166 |
x | y | z | Total | |
---|---|---|---|---|
1.051 | -1.167 | 0.658 | 1.703 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.592 | -0.059 | -0.041 |
y | -0.059 | 8.220 | -0.240 |
z | -0.041 | -0.240 | 7.348 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |