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 | -38.763061 |
Energy at 298.15K | -38.773667 |
Nuclear repulsion energy | 104.862688 |
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 | 3129 | 3022 | 40.96 | |||
2 | A | 3128 | 3021 | 40.11 | |||
3 | A | 3105 | 2998 | 84.34 | |||
4 | A | 3099 | 2993 | 43.61 | |||
5 | A | 3071 | 2966 | 22.17 | |||
6 | A | 3055 | 2951 | 6.24 | |||
7 | A | 3041 | 2937 | 32.55 | |||
8 | A | 3035 | 2931 | 58.59 | |||
9 | A | 3021 | 2918 | 28.12 | |||
10 | A | 2643 | 2553 | 22.03 | |||
11 | A | 1509 | 1457 | 6.10 | |||
12 | A | 1496 | 1445 | 9.34 | |||
13 | A | 1495 | 1444 | 3.14 | |||
14 | A | 1491 | 1440 | 9.35 | |||
15 | A | 1480 | 1429 | 1.53 | |||
16 | A | 1411 | 1362 | 8.56 | |||
17 | A | 1409 | 1361 | 0.68 | |||
18 | A | 1370 | 1323 | 1.95 | |||
19 | A | 1317 | 1272 | 15.86 | |||
20 | A | 1293 | 1249 | 1.26 | |||
21 | A | 1259 | 1216 | 4.73 | |||
22 | A | 1168 | 1128 | 1.50 | |||
23 | A | 1114 | 1076 | 10.38 | |||
24 | A | 1107 | 1069 | 7.66 | |||
25 | A | 1026 | 990 | 0.13 | |||
26 | A | 997 | 963 | 9.42 | |||
27 | A | 959 | 926 | 5.16 | |||
28 | A | 868 | 838 | 7.41 | |||
29 | A | 842 | 813 | 5.03 | |||
30 | A | 770 | 744 | 10.93 | |||
31 | A | 596 | 576 | 5.95 | |||
32 | A | 444 | 428 | 0.46 | |||
33 | A | 365 | 353 | 0.79 | |||
34 | A | 323 | 312 | 0.96 | |||
35 | A | 247 | 239 | 0.26 | |||
36 | A | 228 | 220 | 1.50 | |||
37 | A | 213 | 205 | 2.44 | |||
38 | A | 202 | 195 | 13.82 | |||
39 | A | 111 | 107 | 0.04 |
A | B | C |
---|---|---|
0.14606 | 0.09800 | 0.06416 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.759 | 1.725 | -0.053 |
H2 | -1.065 | 1.593 | 1.269 |
C3 | -1.717 | -0.928 | -0.028 |
H4 | -1.923 | -0.903 | 1.058 |
H5 | -1.563 | -1.985 | -0.317 |
C6 | -0.458 | -0.094 | -0.365 |
H7 | -0.285 | -0.121 | -1.455 |
C8 | 0.804 | -0.630 | 0.362 |
H9 | 0.839 | -1.725 | 0.199 |
H10 | 0.683 | -0.481 | 1.451 |
C11 | 2.134 | -0.006 | -0.119 |
H12 | 2.284 | -0.183 | -1.200 |
H13 | 2.146 | 1.084 | 0.051 |
H14 | 2.991 | -0.449 | 0.418 |
H15 | -2.605 | -0.545 | -0.555 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3630 | 2.8204 | 3.0810 | 3.8048 | 1.8694 | 2.3659 | 2.8566 | 3.8104 | 3.0347 | 3.3720 | 3.7706 | 2.9769 | 4.3602 | 2.9678 | H2 | 1.3630 | 2.9091 | 2.6480 | 3.9452 | 2.4257 | 3.3117 | 3.0426 | 3.9727 | 2.7190 | 3.8363 | 4.5240 | 3.4719 | 4.6202 | 3.2041 | C3 | 2.8204 | 2.9091 | 1.1051 | 1.1063 | 1.5474 | 2.1770 | 2.5678 | 2.6868 | 2.8543 | 3.9613 | 4.2354 | 4.3562 | 4.7532 | 1.1014 | H4 | 3.0810 | 2.6480 | 1.1051 | 1.7857 | 2.1966 | 3.0999 | 2.8270 | 3.0069 | 2.6690 | 4.3188 | 4.8287 | 4.6387 | 4.9762 | 1.7870 | H5 | 3.8048 | 3.9452 | 1.1063 | 1.7857 | 2.1908 | 2.5306 | 2.8102 | 2.4702 | 3.2298 | 4.1986 | 4.3393 | 4.8279 | 4.8619 | 1.7934 | C6 | 1.8694 | 2.4257 | 1.5474 | 2.1966 | 2.1908 | 1.1041 | 1.5522 | 2.1593 | 2.1801 | 2.6057 | 2.8681 | 2.8883 | 3.5549 | 2.2016 | H7 | 2.3659 | 3.3117 | 2.1770 | 3.0999 | 2.5306 | 1.1041 | 2.1793 | 2.5639 | 3.0849 | 2.7666 | 2.5831 | 3.1035 | 3.7884 | 2.5241 | C8 | 2.8566 | 3.0426 | 2.5678 | 2.8270 | 2.8102 | 1.5522 | 2.1793 | 1.1078 | 1.1058 | 1.5469 | 2.1983 | 2.1993 | 2.1957 | 3.5307 | H9 | 3.8104 | 3.9727 | 2.6868 | 3.0069 | 2.4702 | 2.1593 | 2.5639 | 1.1078 | 1.7723 | 2.1765 | 2.5345 | 3.1018 | 2.5118 | 3.7176 | H10 | 3.0347 | 2.7190 | 2.8543 | 2.6690 | 3.2298 | 2.1801 | 3.0849 | 1.1058 | 1.7723 | 2.1906 | 3.1116 | 2.5595 | 2.5290 | 3.8521 | C11 | 3.3720 | 3.8363 | 3.9613 | 4.3188 | 4.1986 | 2.6057 | 2.7666 | 1.5469 | 2.1765 | 2.1906 | 1.1055 | 1.1024 | 1.1041 | 4.7896 | H12 | 3.7706 | 4.5240 | 4.2354 | 4.8287 | 4.3393 | 2.8681 | 2.5831 | 2.1983 | 2.5345 | 3.1116 | 1.1055 | 1.7854 | 1.7854 | 4.9448 | H13 | 2.9769 | 3.4719 | 4.3562 | 4.6387 | 4.8279 | 2.8883 | 3.1035 | 2.1993 | 3.1018 | 2.5595 | 1.1024 | 1.7854 | 1.7883 | 5.0586 | H14 | 4.3602 | 4.6202 | 4.7532 | 4.9762 | 4.8619 | 3.5549 | 3.7884 | 2.1957 | 2.5118 | 2.5290 | 1.1041 | 1.7854 | 1.7883 | 5.6806 | H15 | 2.9678 | 3.2041 | 1.1014 | 1.7870 | 1.7934 | 2.2016 | 2.5241 | 3.5307 | 3.7176 | 3.8521 | 4.7896 | 4.9448 | 5.0586 | 5.6806 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 110.922 | S1 | C6 | H7 | 102.360 | |
S1 | C6 | C8 | 112.880 | H2 | S1 | C6 | 95.988 | |
C3 | C6 | H7 | 109.241 | C3 | C6 | C8 | 111.878 | |
H4 | C3 | H5 | 107.703 | H4 | C3 | C6 | 110.713 | |
H4 | C3 | H15 | 108.164 | H5 | C3 | C6 | 110.181 | |
H5 | C3 | H15 | 108.644 | C6 | C3 | H15 | 111.328 | |
C6 | C8 | H9 | 107.356 | C6 | C8 | H10 | 109.052 | |
C6 | C8 | C11 | 114.450 | H7 | C6 | C8 | 109.084 | |
C8 | C11 | H12 | 110.856 | C8 | C11 | H13 | 111.119 | |
C8 | C11 | H14 | 110.726 | H9 | C8 | H10 | 106.384 | |
H9 | C8 | C11 | 109.024 | H10 | C8 | C11 | 110.230 | |
H12 | C11 | H13 | 107.929 | H12 | C11 | H14 | 107.798 | |
H13 | C11 | H14 | 108.287 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.199 | |||
2 | H | 0.101 | |||
3 | C | -0.404 | |||
4 | H | 0.135 | |||
5 | H | 0.139 | |||
6 | C | -0.212 | |||
7 | H | 0.158 | |||
8 | C | -0.209 | |||
9 | H | 0.119 | |||
10 | H | 0.138 | |||
11 | C | -0.426 | |||
12 | H | 0.131 | |||
13 | H | 0.161 | |||
14 | H | 0.168 | |||
15 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
0.173 | -1.837 | 0.598 | 1.940 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.054 | -0.269 | -0.267 |
y | -0.269 | 9.956 | 0.135 |
z | -0.267 | 0.135 | 7.610 |
<r2> | 141.582 |
---|---|
(<r2>)1/2 | 11.899 |