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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -595.872323 |
Energy at 298.15K | -595.884931 |
Nuclear repulsion energy | 299.977891 |
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' | 3144 | 3007 | 22.78 | |||
2 | A' | 3140 | 3003 | 33.31 | |||
3 | A' | 3064 | 2931 | 30.53 | |||
4 | A' | 3063 | 2930 | 26.85 | |||
5 | A' | 3058 | 2925 | 32.54 | |||
6 | A' | 3054 | 2922 | 34.95 | |||
7 | A' | 3046 | 2914 | 24.47 | |||
8 | A' | 1505 | 1440 | 6.15 | |||
9 | A' | 1503 | 1438 | 3.87 | |||
10 | A' | 1493 | 1428 | 1.24 | |||
11 | A' | 1488 | 1423 | 1.17 | |||
12 | A' | 1479 | 1415 | 8.72 | |||
13 | A' | 1411 | 1350 | 2.81 | |||
14 | A' | 1409 | 1348 | 4.76 | |||
15 | A' | 1373 | 1313 | 2.41 | |||
16 | A' | 1303 | 1247 | 19.86 | |||
17 | A' | 1251 | 1196 | 29.18 | |||
18 | A' | 1124 | 1076 | 3.20 | |||
19 | A' | 1074 | 1027 | 3.94 | |||
20 | A' | 1066 | 1019 | 0.55 | |||
21 | A' | 1005 | 961 | 5.63 | |||
22 | A' | 916 | 877 | 2.95 | |||
23 | A' | 779 | 746 | 1.34 | |||
24 | A' | 705 | 675 | 0.63 | |||
25 | A' | 379 | 362 | 0.38 | |||
26 | A' | 301 | 288 | 0.72 | |||
27 | A' | 266 | 254 | 1.00 | |||
28 | A' | 103 | 98 | 0.26 | |||
29 | A" | 3152 | 3015 | 23.37 | |||
30 | A" | 3135 | 2999 | 54.00 | |||
31 | A" | 3113 | 2977 | 2.21 | |||
32 | A" | 3106 | 2971 | 15.17 | |||
33 | A" | 3091 | 2956 | 3.95 | |||
34 | A" | 1499 | 1434 | 9.65 | |||
35 | A" | 1492 | 1427 | 10.93 | |||
36 | A" | 1316 | 1259 | 0.49 | |||
37 | A" | 1259 | 1204 | 0.02 | |||
38 | A" | 1234 | 1180 | 0.01 | |||
39 | A" | 1065 | 1019 | 0.76 | |||
40 | A" | 1040 | 995 | 0.21 | |||
41 | A" | 868 | 830 | 0.06 | |||
42 | A" | 790 | 755 | 4.73 | |||
43 | A" | 746 | 714 | 2.98 | |||
44 | A" | 247 | 236 | 0.06 | |||
45 | A" | 240 | 230 | 0.02 | |||
46 | A" | 114 | 109 | 1.01 | |||
47 | A" | 62 | 59 | 0.45 | |||
48 | A" | 41 | 39 | 0.27 |
A | B | C |
---|---|---|
0.38497 | 0.03418 | 0.03234 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.371 | 2.267 | 0.000 |
H2 | 3.464 | 2.245 | 0.000 |
H3 | 2.044 | 2.818 | 0.884 |
H4 | 2.044 | 2.818 | -0.884 |
C5 | 1.818 | 0.851 | 0.000 |
H6 | 2.161 | 0.307 | -0.885 |
H7 | 2.161 | 0.307 | 0.885 |
S8 | 0.000 | 0.889 | 0.000 |
C9 | -0.337 | -0.897 | 0.000 |
H10 | 0.125 | -1.347 | -0.886 |
H11 | 0.125 | -1.347 | 0.886 |
C12 | -1.837 | -1.161 | 0.000 |
H13 | -2.286 | -0.684 | 0.878 |
H14 | -2.286 | -0.684 | -0.878 |
C15 | -2.155 | -2.651 | 0.000 |
H16 | -1.741 | -3.146 | -0.883 |
H17 | -1.741 | -3.146 | 0.883 |
H18 | -3.234 | -2.823 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | S8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0931 | 1.0926 | 1.0926 | 1.5200 | 2.1608 | 2.1608 | 2.7424 | 4.1643 | 4.3458 | 4.3458 | 5.4271 | 5.5831 | 5.5831 | 6.6839 | 6.8545 | 6.8545 | 7.5713 | H2 | 1.0931 | 1.7685 | 1.7685 | 2.1576 | 2.4981 | 2.4981 | 3.7203 | 4.9317 | 4.9838 | 4.9838 | 6.3008 | 6.5131 | 6.5131 | 7.4535 | 7.5457 | 7.5457 | 8.3998 | H3 | 1.0926 | 1.7685 | 1.7688 | 2.1688 | 3.0747 | 2.5145 | 2.9465 | 4.5003 | 4.9156 | 4.5859 | 5.6281 | 5.5696 | 5.8417 | 6.9522 | 7.2816 | 7.0637 | 7.7759 | H4 | 1.0926 | 1.7685 | 1.7688 | 2.1688 | 2.5145 | 3.0747 | 2.9465 | 4.5003 | 4.5859 | 4.9156 | 5.6281 | 5.8417 | 5.5696 | 6.9522 | 7.0637 | 7.2816 | 7.7759 | C5 | 1.5200 | 2.1576 | 2.1688 | 2.1688 | 1.0943 | 1.0943 | 1.8182 | 2.7744 | 2.9120 | 2.9120 | 4.1715 | 4.4688 | 4.4688 | 5.2962 | 5.4238 | 5.4238 | 6.2466 | H6 | 2.1608 | 2.4981 | 3.0747 | 2.5145 | 1.0943 | 1.7701 | 2.4069 | 2.9105 | 2.6228 | 3.1645 | 4.3495 | 4.8853 | 4.5563 | 5.3068 | 5.2099 | 5.5019 | 6.2998 | H7 | 2.1608 | 2.4981 | 2.5145 | 3.0747 | 1.0943 | 1.7701 | 2.4069 | 2.9105 | 3.1645 | 2.6228 | 4.3495 | 4.5563 | 4.8853 | 5.3068 | 5.5019 | 5.2099 | 6.2998 | S8 | 2.7424 | 3.7203 | 2.9465 | 2.9465 | 1.8182 | 2.4069 | 2.4069 | 1.8174 | 2.4081 | 2.4081 | 2.7523 | 2.9108 | 2.9108 | 4.1448 | 4.4824 | 4.4824 | 4.9233 | C9 | 4.1643 | 4.9317 | 4.5003 | 4.5003 | 2.7744 | 2.9105 | 2.9105 | 1.8174 | 1.0954 | 1.0954 | 1.5228 | 2.1482 | 2.1482 | 2.5268 | 2.7946 | 2.7946 | 3.4792 | H10 | 4.3458 | 4.9838 | 4.9156 | 4.5859 | 2.9120 | 2.6228 | 3.1645 | 2.4081 | 1.0954 | 1.7711 | 2.1601 | 3.0594 | 2.5003 | 2.7722 | 2.5918 | 3.1380 | 3.7747 | H11 | 4.3458 | 4.9838 | 4.5859 | 4.9156 | 2.9120 | 3.1645 | 2.6228 | 2.4081 | 1.0954 | 1.7711 | 2.1601 | 2.5003 | 3.0594 | 2.7722 | 3.1380 | 2.5918 | 3.7747 | C12 | 5.4271 | 6.3008 | 5.6281 | 5.6281 | 4.1715 | 4.3495 | 4.3495 | 2.7523 | 1.5228 | 2.1601 | 2.1601 | 1.0950 | 1.0950 | 1.5241 | 2.1749 | 2.1749 | 2.1716 | H13 | 5.5831 | 6.5131 | 5.5696 | 5.8417 | 4.4688 | 4.8853 | 4.5563 | 2.9108 | 2.1482 | 3.0594 | 2.5003 | 1.0950 | 1.7551 | 2.1576 | 3.0752 | 2.5211 | 2.4982 | H14 | 5.5831 | 6.5131 | 5.8417 | 5.5696 | 4.4688 | 4.5563 | 4.8853 | 2.9108 | 2.1482 | 2.5003 | 3.0594 | 1.0950 | 1.7551 | 2.1576 | 2.5211 | 3.0752 | 2.4982 | C15 | 6.6839 | 7.4535 | 6.9522 | 6.9522 | 5.2962 | 5.3068 | 5.3068 | 4.1448 | 2.5268 | 2.7722 | 2.7722 | 1.5241 | 2.1576 | 2.1576 | 1.0940 | 1.0940 | 1.0928 | H16 | 6.8545 | 7.5457 | 7.2816 | 7.0637 | 5.4238 | 5.2099 | 5.5019 | 4.4824 | 2.7946 | 2.5918 | 3.1380 | 2.1749 | 3.0752 | 2.5211 | 1.0940 | 1.7669 | 1.7653 | H17 | 6.8545 | 7.5457 | 7.0637 | 7.2816 | 5.4238 | 5.5019 | 5.2099 | 4.4824 | 2.7946 | 3.1380 | 2.5918 | 2.1749 | 2.5211 | 3.0752 | 1.0940 | 1.7669 | 1.7653 | H18 | 7.5713 | 8.3998 | 7.7759 | 7.7759 | 6.2466 | 6.2998 | 6.2998 | 4.9233 | 3.4792 | 3.7747 | 3.7747 | 2.1716 | 2.4982 | 2.4982 | 1.0928 | 1.7653 | 1.7653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.430 | C1 | C5 | H7 | 110.430 | |
C1 | C5 | S8 | 110.156 | H2 | C1 | H3 | 108.019 | |
H2 | C1 | H4 | 108.019 | H2 | C1 | C5 | 110.246 | |
H3 | C1 | H4 | 108.084 | H3 | C1 | C5 | 111.175 | |
H4 | C1 | C5 | 111.175 | C5 | S8 | C9 | 99.477 | |
H6 | C5 | H7 | 107.950 | H6 | C5 | S8 | 108.910 | |
H7 | C5 | S8 | 108.910 | S8 | C9 | H10 | 108.996 | |
S8 | C9 | H11 | 108.996 | S8 | C9 | C12 | 110.665 | |
C9 | C12 | H13 | 109.203 | C9 | C12 | H14 | 109.203 | |
C9 | C12 | C15 | 112.051 | H10 | C9 | H11 | 107.890 | |
H10 | C9 | C12 | 110.117 | H11 | C9 | C12 | 110.117 | |
C12 | C15 | H16 | 111.279 | C12 | C15 | H17 | 111.279 | |
C12 | C15 | H18 | 111.086 | H13 | C12 | H14 | 106.530 | |
H13 | C12 | C15 | 109.848 | H14 | C12 | C15 | 109.848 | |
H16 | C15 | H17 | 107.705 | H16 | C15 | H18 | 107.656 | |
H17 | C15 | H18 | 107.656 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.659 | |||
2 | H | 0.165 | |||
3 | H | 0.176 | |||
4 | H | 0.176 | |||
5 | C | -0.220 | |||
6 | H | 0.181 | |||
7 | H | 0.181 | |||
8 | S | -0.001 | |||
9 | C | -0.323 | |||
10 | H | 0.179 | |||
11 | H | 0.179 | |||
12 | C | -0.235 | |||
13 | H | 0.172 | |||
14 | H | 0.172 | |||
15 | C | -0.622 | |||
16 | H | 0.158 | |||
17 | H | 0.158 | |||
18 | H | 0.164 |
x | y | z | Total | |
---|---|---|---|---|
0.984 | -1.339 | 0.000 | 1.662 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.067 | 2.256 | 0.000 |
y | 2.256 | 12.924 | 0.000 |
z | 0.000 | 0.000 | 9.823 |
<r2> | 352.374 |
---|---|
(<r2>)1/2 | 18.772 |