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 | -554.728937 |
Energy at 298.15K | -554.739506 |
Nuclear repulsion energy | 236.157599 |
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 | 3066 | 3020 | 18.25 | |||
2 | A | 3065 | 3019 | 18.10 | |||
3 | A | 3051 | 3005 | 35.79 | |||
4 | A | 3048 | 3003 | 6.88 | |||
5 | A | 3042 | 2997 | 3.88 | |||
6 | A | 2975 | 2931 | 34.13 | |||
7 | A | 2968 | 2923 | 14.48 | |||
8 | A | 2966 | 2922 | 20.97 | |||
9 | A | 2955 | 2911 | 2.55 | |||
10 | A | 2638 | 2598 | 7.65 | |||
11 | A | 1440 | 1419 | 14.38 | |||
12 | A | 1436 | 1415 | 19.99 | |||
13 | A | 1424 | 1403 | 6.10 | |||
14 | A | 1414 | 1392 | 1.18 | |||
15 | A | 1404 | 1383 | 4.35 | |||
16 | A | 1356 | 1336 | 20.95 | |||
17 | A | 1342 | 1322 | 17.50 | |||
18 | A | 1317 | 1297 | 1.14 | |||
19 | A | 1300 | 1281 | 5.31 | |||
20 | A | 1218 | 1200 | 18.48 | |||
21 | A | 1192 | 1174 | 6.99 | |||
22 | A | 1168 | 1151 | 2.61 | |||
23 | A | 1129 | 1112 | 2.80 | |||
24 | A | 1049 | 1033 | 3.94 | |||
25 | A | 967 | 953 | 3.59 | |||
26 | A | 942 | 928 | 2.11 | |||
27 | A | 896 | 883 | 2.53 | |||
28 | A | 885 | 872 | 2.49 | |||
29 | A | 852 | 839 | 4.25 | |||
30 | A | 804 | 792 | 3.08 | |||
31 | A | 734 | 723 | 0.55 | |||
32 | A | 417 | 411 | 0.07 | |||
33 | A | 384 | 379 | 1.40 | |||
34 | A | 330 | 325 | 0.16 | |||
35 | A | 258 | 254 | 0.04 | |||
36 | A | 226 | 223 | 0.39 | |||
37 | A | 207 | 204 | 3.01 | |||
38 | A | 166 | 164 | 13.53 | |||
39 | A | 90 | 88 | 11.11 |
A | B | C |
---|---|---|
0.25194 | 0.07361 | 0.06128 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.927 | 1.435 | 0.160 |
H2 | -0.003 | 1.990 | -0.057 |
H3 | 1.077 | 1.457 | 1.256 |
H4 | 1.766 | 1.980 | -0.306 |
S5 | -1.868 | 0.064 | -0.107 |
H6 | -2.675 | -0.932 | 0.342 |
C7 | 2.159 | -0.726 | -0.044 |
H8 | 2.135 | -1.767 | -0.411 |
H9 | 3.016 | -0.218 | -0.519 |
H10 | 2.354 | -0.755 | 1.045 |
C11 | -0.289 | -0.752 | 0.295 |
H12 | -0.305 | -1.789 | -0.083 |
H13 | -0.151 | -0.782 | 1.393 |
C14 | 0.864 | 0.005 | -0.332 |
H15 | 0.698 | 0.015 | -1.429 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1041 | 1.1067 | 1.1034 | 3.1243 | 4.3134 | 2.4963 | 3.4700 | 2.7494 | 2.7597 | 2.5061 | 3.4600 | 2.7570 | 1.5141 | 2.1437 | H2 | 1.1041 | 1.7817 | 1.7861 | 2.6810 | 3.9788 | 3.4713 | 4.3371 | 3.7685 | 3.7817 | 2.7790 | 3.7906 | 3.1320 | 2.1835 | 2.5046 | H3 | 1.1067 | 1.7817 | 1.7853 | 3.5313 | 4.5407 | 2.7620 | 3.7810 | 3.1175 | 2.5631 | 2.7694 | 3.7738 | 2.5580 | 2.1630 | 3.0718 | H4 | 1.1034 | 1.7861 | 1.7853 | 4.1126 | 5.3492 | 2.7470 | 3.7668 | 2.5378 | 3.1065 | 3.4709 | 4.3062 | 3.7673 | 2.1716 | 2.5030 | S5 | 3.1243 | 2.6810 | 3.5313 | 4.1126 | 1.3577 | 4.1045 | 4.4127 | 4.9095 | 4.4519 | 1.8225 | 2.4241 | 2.4318 | 2.7420 | 2.8867 | H6 | 4.3134 | 3.9788 | 4.5407 | 5.3492 | 1.3577 | 4.8537 | 4.9396 | 5.7995 | 5.0804 | 2.3930 | 2.5552 | 2.7380 | 3.7220 | 3.9247 | C7 | 2.4963 | 3.4713 | 2.7620 | 2.7470 | 4.1045 | 4.8537 | 1.1041 | 1.1035 | 1.1063 | 2.4717 | 2.6843 | 2.7217 | 1.5148 | 2.1459 | H8 | 3.4700 | 4.3371 | 3.7810 | 3.7668 | 4.4127 | 4.9396 | 1.1041 | 1.7853 | 1.7863 | 2.7213 | 2.4626 | 3.0745 | 2.1820 | 2.5060 | H9 | 2.7494 | 3.7685 | 3.1175 | 2.5378 | 4.9095 | 5.7995 | 1.1035 | 1.7853 | 1.7811 | 3.4454 | 3.6998 | 3.7426 | 2.1715 | 2.5017 | H10 | 2.7597 | 3.7817 | 2.5631 | 3.1065 | 4.4519 | 5.0804 | 1.1063 | 1.7863 | 1.7811 | 2.7468 | 3.0678 | 2.5293 | 2.1661 | 3.0751 | C11 | 2.5061 | 2.7790 | 2.7694 | 3.4709 | 1.8225 | 2.3930 | 2.4717 | 2.7213 | 3.4454 | 2.7468 | 1.1038 | 1.1070 | 1.5152 | 2.1297 | H12 | 3.4600 | 3.7906 | 3.7738 | 4.3062 | 2.4241 | 2.5552 | 2.6843 | 2.4626 | 3.6998 | 3.0678 | 1.1038 | 1.7934 | 2.1555 | 2.4640 | H13 | 2.7570 | 3.1320 | 2.5580 | 3.7673 | 2.4318 | 2.7380 | 2.7217 | 3.0745 | 3.7426 | 2.5293 | 1.1070 | 1.7934 | 2.1512 | 3.0533 | C14 | 1.5141 | 2.1835 | 2.1630 | 2.1716 | 2.7420 | 3.7220 | 1.5148 | 2.1820 | 2.1715 | 2.1661 | 1.5152 | 2.1555 | 2.1512 | 1.1097 | H15 | 2.1437 | 2.5046 | 3.0718 | 2.5030 | 2.8867 | 3.9247 | 2.1459 | 2.5060 | 2.5017 | 3.0751 | 2.1297 | 2.4640 | 3.0533 | 1.1097 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 111.005 | C1 | C14 | C11 | 111.639 | |
C1 | C14 | H15 | 108.593 | H2 | C1 | H3 | 107.394 | |
H2 | C1 | H4 | 108.016 | H2 | C1 | C14 | 112.062 | |
H3 | C1 | H4 | 107.766 | H3 | C1 | C14 | 110.271 | |
H4 | C1 | C14 | 111.153 | S5 | C11 | H12 | 109.404 | |
S5 | C11 | H13 | 109.803 | S5 | C11 | C14 | 110.135 | |
H6 | S5 | C11 | 96.515 | C7 | C14 | C11 | 109.327 | |
C7 | C14 | H15 | 108.720 | H8 | C7 | H9 | 107.933 | |
H8 | C7 | H10 | 107.823 | H8 | C7 | C14 | 111.900 | |
H9 | C7 | H10 | 107.416 | H9 | C7 | C14 | 111.094 | |
H10 | C7 | C14 | 110.498 | C11 | C14 | H15 | 107.447 | |
H12 | C11 | H13 | 108.432 | H12 | C11 | C14 | 109.782 | |
H13 | C11 | C14 | 109.260 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.557 | |||
2 | H | 0.191 | |||
3 | H | 0.189 | |||
4 | H | 0.182 | |||
5 | S | -0.055 | |||
6 | H | 0.092 | |||
7 | C | -0.661 | |||
8 | H | 0.181 | |||
9 | H | 0.188 | |||
10 | H | 0.187 | |||
11 | C | -0.587 | |||
12 | H | 0.213 | |||
13 | H | 0.219 | |||
14 | C | 0.020 | |||
15 | H | 0.196 |
x | y | z | Total | |
---|---|---|---|---|
1.037 | -1.250 | 0.505 | 1.701 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.433 | -0.045 | 0.033 |
y | -0.045 | 10.010 | 0.012 |
z | 0.033 | 0.012 | 9.208 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |