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 | -595.977819 |
Energy at 298.15K | -595.990544 |
Nuclear repulsion energy | 315.429449 |
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' | 3117 | 3006 | 49.07 | |||
2 | A' | 3105 | 2994 | 79.88 | |||
3 | A' | 3098 | 2988 | 0.46 | |||
4 | A' | 3057 | 2947 | 26.90 | |||
5 | A' | 3039 | 2930 | 15.90 | |||
6 | A' | 3027 | 2919 | 29.83 | |||
7 | A' | 2683 | 2587 | 12.67 | |||
8 | A' | 1524 | 1469 | 16.08 | |||
9 | A' | 1515 | 1460 | 10.31 | |||
10 | A' | 1494 | 1440 | 0.41 | |||
11 | A' | 1485 | 1432 | 4.02 | |||
12 | A' | 1440 | 1388 | 9.18 | |||
13 | A' | 1409 | 1358 | 8.46 | |||
14 | A' | 1318 | 1271 | 19.17 | |||
15 | A' | 1273 | 1227 | 11.52 | |||
16 | A' | 1221 | 1178 | 15.81 | |||
17 | A' | 1054 | 1016 | 0.23 | |||
18 | A' | 962 | 927 | 0.57 | |||
19 | A' | 932 | 898 | 0.67 | |||
20 | A' | 874 | 842 | 5.99 | |||
21 | A' | 761 | 734 | 4.78 | |||
22 | A' | 689 | 664 | 0.36 | |||
23 | A' | 458 | 441 | 2.01 | |||
24 | A' | 395 | 381 | 0.27 | |||
25 | A' | 318 | 307 | 0.35 | |||
26 | A' | 264 | 255 | 0.02 | |||
27 | A' | 200 | 193 | 1.68 | |||
28 | A" | 3113 | 3002 | 17.39 | |||
29 | A" | 3110 | 2999 | 17.07 | |||
30 | A" | 3099 | 2988 | 21.57 | |||
31 | A" | 3096 | 2985 | 8.05 | |||
32 | A" | 3032 | 2924 | 40.27 | |||
33 | A" | 1513 | 1459 | 6.59 | |||
34 | A" | 1492 | 1438 | 0.09 | |||
35 | A" | 1486 | 1433 | 0.17 | |||
36 | A" | 1413 | 1362 | 11.06 | |||
37 | A" | 1303 | 1256 | 1.03 | |||
38 | A" | 1151 | 1110 | 2.62 | |||
39 | A" | 1052 | 1014 | 1.34 | |||
40 | A" | 968 | 933 | 0.01 | |||
41 | A" | 943 | 909 | 0.00 | |||
42 | A" | 883 | 851 | 1.84 | |||
43 | A" | 419 | 404 | 0.01 | |||
44 | A" | 337 | 325 | 0.10 | |||
45 | A" | 271 | 261 | 0.01 | |||
46 | A" | 219 | 211 | 0.12 | |||
47 | A" | 141 | 136 | 6.34 | |||
48 | A" | 28 | 27 | 15.87 |
A | B | C |
---|---|---|
0.14344 | 0.05598 | 0.05559 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.800 | 0.000 |
C2 | -0.960 | 2.010 | 0.000 |
H3 | -0.394 | 2.948 | 0.000 |
S4 | 0.092 | -2.048 | 0.000 |
H5 | -0.976 | -2.870 | 0.000 |
C6 | -0.885 | -0.469 | 0.000 |
C7 | 0.882 | 0.857 | 1.263 |
C8 | 0.882 | 0.857 | -1.263 |
H9 | -1.524 | -0.465 | 0.888 |
H10 | -1.524 | -0.465 | -0.888 |
H11 | 1.452 | 1.793 | 1.287 |
H12 | 1.452 | 1.793 | -1.287 |
H13 | 1.596 | 0.029 | 1.298 |
H14 | 1.596 | 0.029 | -1.298 |
H15 | 0.273 | 0.811 | 2.173 |
H16 | 0.273 | 0.811 | -2.173 |
H17 | -1.604 | 2.009 | -0.887 |
H18 | -1.604 | 2.009 | 0.887 |
C1 | C2 | H3 | S4 | H5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5444 | 2.1840 | 2.8497 | 3.7979 | 1.5469 | 1.5414 | 1.5414 | 2.1710 | 2.1710 | 2.1796 | 2.1796 | 2.1972 | 2.1972 | 2.1901 | 2.1901 | 2.1958 | 2.1958 | C2 | 1.5444 | 1.0959 | 4.1922 | 4.8803 | 2.4801 | 2.5131 | 2.5131 | 2.6898 | 2.6898 | 2.7422 | 2.7422 | 3.4847 | 3.4847 | 2.7714 | 2.7714 | 1.0963 | 1.0963 | H3 | 2.1840 | 1.0959 | 5.0199 | 5.8476 | 3.4523 | 2.7556 | 2.7556 | 3.7041 | 3.7041 | 2.5290 | 2.5290 | 3.7638 | 3.7638 | 3.1203 | 3.1203 | 1.7705 | 1.7705 | S4 | 2.8497 | 4.1922 | 5.0199 | 1.3476 | 1.8566 | 3.2652 | 3.2652 | 2.4298 | 2.4298 | 4.2735 | 4.2735 | 2.8748 | 2.8748 | 3.5954 | 3.5954 | 4.4858 | 4.4858 | H5 | 3.7979 | 4.8803 | 5.8476 | 1.3476 | 2.4031 | 4.3524 | 4.3524 | 2.6214 | 2.6214 | 5.4130 | 5.4130 | 4.0877 | 4.0877 | 4.4532 | 4.4532 | 4.9988 | 4.9988 | C6 | 1.5469 | 2.4801 | 3.4523 | 1.8566 | 2.4031 | 2.5446 | 2.5446 | 1.0943 | 1.0943 | 3.4975 | 3.4975 | 2.8440 | 2.8440 | 2.7747 | 2.7747 | 2.7284 | 2.7284 | C7 | 1.5414 | 2.5131 | 2.7556 | 3.2652 | 4.3524 | 2.5446 | 2.5255 | 2.7714 | 3.4879 | 1.0959 | 2.7753 | 1.0943 | 2.7846 | 1.0963 | 3.4897 | 3.4827 | 2.7657 | C8 | 1.5414 | 2.5131 | 2.7556 | 3.2652 | 4.3524 | 2.5446 | 2.5255 | 3.4879 | 2.7714 | 2.7753 | 1.0959 | 2.7846 | 1.0943 | 3.4897 | 1.0963 | 2.7657 | 3.4827 | H9 | 2.1710 | 2.6898 | 3.7041 | 2.4298 | 2.6214 | 1.0943 | 2.7714 | 3.4879 | 1.7758 | 3.7573 | 4.3231 | 3.1860 | 3.8420 | 2.5513 | 3.7719 | 3.0462 | 2.4757 | H10 | 2.1710 | 2.6898 | 3.7041 | 2.4298 | 2.6214 | 1.0943 | 3.4879 | 2.7714 | 1.7758 | 4.3231 | 3.7573 | 3.8420 | 3.1860 | 3.7719 | 2.5513 | 2.4757 | 3.0462 | H11 | 2.1796 | 2.7422 | 2.5290 | 4.2735 | 5.4130 | 3.4975 | 1.0959 | 2.7753 | 3.7573 | 4.3231 | 2.5743 | 1.7701 | 3.1330 | 1.7720 | 3.7853 | 3.7566 | 3.0896 | H12 | 2.1796 | 2.7422 | 2.5290 | 4.2735 | 5.4130 | 3.4975 | 2.7753 | 1.0959 | 4.3231 | 3.7573 | 2.5743 | 3.1330 | 1.7701 | 3.7853 | 1.7720 | 3.0896 | 3.7566 | H13 | 2.1972 | 3.4847 | 3.7638 | 2.8748 | 4.0877 | 2.8440 | 1.0943 | 2.7846 | 3.1860 | 3.8420 | 1.7701 | 3.1330 | 2.5960 | 1.7686 | 3.7961 | 4.3517 | 3.7859 | H14 | 2.1972 | 3.4847 | 3.7638 | 2.8748 | 4.0877 | 2.8440 | 2.7846 | 1.0943 | 3.8420 | 3.1860 | 3.1330 | 1.7701 | 2.5960 | 3.7961 | 1.7686 | 3.7859 | 4.3517 | H15 | 2.1901 | 2.7714 | 3.1203 | 3.5954 | 4.4532 | 2.7747 | 1.0963 | 3.4897 | 2.5513 | 3.7719 | 1.7720 | 3.7853 | 1.7686 | 3.7961 | 4.3460 | 3.7846 | 2.5717 | H16 | 2.1901 | 2.7714 | 3.1203 | 3.5954 | 4.4532 | 2.7747 | 3.4897 | 1.0963 | 3.7719 | 2.5513 | 3.7853 | 1.7720 | 3.7961 | 1.7686 | 4.3460 | 2.5717 | 3.7846 | H17 | 2.1958 | 1.0963 | 1.7705 | 4.4858 | 4.9988 | 2.7284 | 3.4827 | 2.7657 | 3.0462 | 2.4757 | 3.7566 | 3.0896 | 4.3517 | 3.7859 | 3.7846 | 2.5717 | 1.7739 | H18 | 2.1958 | 1.0963 | 1.7705 | 4.4858 | 4.9988 | 2.7284 | 2.7657 | 3.4827 | 2.4757 | 3.0462 | 3.0896 | 3.7566 | 3.7859 | 4.3517 | 2.5717 | 3.7846 | 1.7739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H3 | 110.463 | C1 | C2 | H17 | 111.378 | |
C1 | C2 | H18 | 111.378 | C1 | C6 | S4 | 113.399 | |
C1 | C6 | H9 | 109.371 | C1 | C6 | H10 | 109.371 | |
C1 | C7 | H11 | 110.334 | C1 | C7 | H13 | 111.822 | |
C1 | C7 | H15 | 111.140 | C1 | C8 | H12 | 110.334 | |
C1 | C8 | H14 | 111.822 | C1 | C8 | H16 | 111.140 | |
C2 | C1 | C6 | 106.696 | C2 | C1 | C7 | 109.056 | |
C2 | C1 | C8 | 109.056 | H3 | C2 | H17 | 107.731 | |
H3 | C2 | H18 | 107.731 | S4 | C6 | H9 | 108.057 | |
S4 | C6 | H10 | 108.057 | H5 | S4 | C6 | 95.873 | |
C6 | C1 | C7 | 110.963 | C6 | C1 | C8 | 110.963 | |
C7 | C1 | C8 | 110.016 | H9 | C6 | H10 | 108.466 | |
H11 | C7 | H13 | 107.837 | H11 | C7 | H15 | 107.872 | |
H12 | C8 | H14 | 107.837 | H12 | C8 | H16 | 107.872 | |
H13 | C7 | H15 | 107.676 | H14 | C8 | H16 | 107.676 | |
H17 | C2 | H18 | 108.002 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.310 | 0.799 | ||
2 | C | -0.518 | -0.436 | ||
3 | H | 0.151 | 0.097 | ||
4 | S | -0.053 | -0.368 | ||
5 | H | 0.060 | 0.230 | ||
6 | C | -0.491 | -0.508 | ||
7 | C | -0.498 | -0.502 | ||
8 | C | -0.498 | -0.502 | ||
9 | H | 0.174 | 0.168 | ||
10 | H | 0.174 | 0.168 | ||
11 | H | 0.144 | 0.096 | ||
12 | H | 0.144 | 0.096 | ||
13 | H | 0.159 | 0.147 | ||
14 | H | 0.159 | 0.147 | ||
15 | H | 0.144 | 0.101 | ||
16 | H | 0.144 | 0.101 | ||
17 | H | 0.146 | 0.083 | ||
18 | H | 0.146 | 0.083 |
x | y | z | Total | |
---|---|---|---|---|
-1.328 | 1.048 | 0.000 | 1.692 | |
CHELPG | ||||
AIM | ||||
ESP | -1.368 | 1.035 | 0.000 | 1.716 |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.042 | -0.234 | 0.000 |
y | -0.234 | 13.703 | 0.000 |
z | 0.000 | 0.000 | 11.100 |
<r2> | 247.389 |
---|---|
(<r2>)1/2 | 15.729 |