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 | -595.824957 |
Energy at 298.15K | -595.837626 |
HF Energy | -595.824957 |
Nuclear repulsion energy |
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' | 3062 | 3002 | 47.78 | |||
2 | A' | 3006 | 2947 | 54.43 | |||
3 | A' | 2986 | 2927 | 58.65 | |||
4 | A' | 2985 | 2926 | 18.42 | |||
5 | A' | 2973 | 2914 | 27.15 | |||
6 | A' | 2961 | 2903 | 7.85 | |||
7 | A' | 2630 | 2578 | 37.02 | |||
8 | A' | 1514 | 1484 | 3.40 | |||
9 | A' | 1504 | 1475 | 0.08 | |||
10 | A' | 1492 | 1462 | 1.00 | |||
11 | A' | 1488 | 1459 | 2.14 | |||
12 | A' | 1484 | 1455 | 0.45 | |||
13 | A' | 1416 | 1388 | 1.33 | |||
14 | A' | 1395 | 1367 | 0.01 | |||
15 | A' | 1368 | 1341 | 13.34 | |||
16 | A' | 1303 | 1277 | 9.23 | |||
17 | A' | 1239 | 1215 | 29.14 | |||
18 | A' | 1125 | 1103 | 3.35 | |||
19 | A' | 1055 | 1034 | 0.28 | |||
20 | A' | 1047 | 1026 | 1.24 | |||
21 | A' | 1014 | 995 | 0.36 | |||
22 | A' | 899 | 881 | 0.64 | |||
23 | A' | 849 | 833 | 1.46 | |||
24 | A' | 717 | 703 | 5.28 | |||
25 | A' | 434 | 425 | 1.69 | |||
26 | A' | 344 | 337 | 0.35 | |||
27 | A' | 244 | 239 | 1.38 | |||
28 | A' | 114 | 112 | 1.14 | |||
29 | A" | 3062 | 3002 | 68.21 | |||
30 | A" | 3057 | 2997 | 49.79 | |||
31 | A" | 3028 | 2969 | 31.10 | |||
32 | A" | 3011 | 2952 | 11.76 | |||
33 | A" | 2989 | 2931 | 1.28 | |||
34 | A" | 1505 | 1475 | 5.91 | |||
35 | A" | 1328 | 1302 | 0.10 | |||
36 | A" | 1325 | 1299 | 0.80 | |||
37 | A" | 1279 | 1254 | 0.24 | |||
38 | A" | 1213 | 1190 | 0.14 | |||
39 | A" | 1077 | 1055 | 2.06 | |||
40 | A" | 961 | 943 | 0.09 | |||
41 | A" | 839 | 823 | 1.86 | |||
42 | A" | 756 | 742 | 0.14 | |||
43 | A" | 731 | 716 | 4.51 | |||
44 | A" | 251 | 246 | 0.01 | |||
45 | A" | 175 | 171 | 16.10 | |||
46 | A" | 143 | 140 | 2.32 | |||
47 | A" | 87 | 85 | 3.00 | |||
48 | A" | 58 | 56 | 2.53 |
A | B | C |
---|---|---|
0.47264 | 0.02636 | 0.02556 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -2.447 | 1.658 | 0.000 |
H2 | -3.684 | 1.106 | 0.000 |
C3 | -1.503 | 0.066 | 0.000 |
H4 | -1.777 | -0.516 | 0.892 |
H5 | -1.777 | -0.516 | -0.892 |
C6 | 0.000 | 0.361 | 0.000 |
H7 | 0.253 | 0.968 | -0.884 |
H8 | 0.253 | 0.968 | 0.884 |
C9 | 0.841 | -0.925 | 0.000 |
H10 | 0.580 | -1.535 | 0.883 |
H11 | 0.580 | -1.535 | -0.883 |
C12 | 2.353 | -0.654 | 0.000 |
H13 | 2.611 | -0.044 | 0.882 |
H14 | 2.611 | -0.044 | -0.882 |
C15 | 3.190 | -1.940 | 0.000 |
H16 | 2.973 | -2.553 | 0.888 |
H17 | 2.973 | -2.553 | -0.888 |
H18 | 4.267 | -1.718 | 0.000 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3541 | 1.8507 | 2.4430 | 2.4430 | 2.7694 | 2.9236 | 2.9236 | 4.1811 | 4.4872 | 4.4872 | 5.3278 | 5.4091 | 5.4091 | 6.6871 | 6.9203 | 6.9203 | 7.5151 | H2 | 1.3541 | 2.4159 | 2.6572 | 2.6572 | 3.7583 | 4.0372 | 4.0372 | 4.9598 | 5.0927 | 5.0927 | 6.2882 | 6.4596 | 6.4596 | 7.5184 | 7.6475 | 7.6475 | 8.4377 | C3 | 1.8507 | 2.4159 | 1.0993 | 1.0993 | 1.5319 | 2.1636 | 2.1636 | 2.5451 | 2.7717 | 2.7717 | 3.9231 | 4.2095 | 4.2095 | 5.1039 | 5.2612 | 5.2612 | 6.0400 | H4 | 2.4430 | 2.6572 | 1.0993 | 1.7832 | 2.1730 | 3.0787 | 2.5151 | 2.7961 | 2.5683 | 3.1217 | 4.2278 | 4.4139 | 4.7569 | 5.2437 | 5.1682 | 5.4661 | 6.2271 | H5 | 2.4430 | 2.6572 | 1.0993 | 1.7832 | 2.1730 | 2.5151 | 3.0787 | 2.7961 | 3.1217 | 2.5683 | 4.2278 | 4.7569 | 4.4139 | 5.2437 | 5.4661 | 5.1682 | 6.2271 | C6 | 2.7694 | 3.7583 | 1.5319 | 2.1730 | 2.1730 | 1.1022 | 1.1022 | 1.5364 | 2.1698 | 2.1698 | 2.5627 | 2.7858 | 2.7858 | 3.9330 | 4.2562 | 4.2562 | 4.7467 | H7 | 2.9236 | 4.0372 | 2.1636 | 3.0787 | 2.5151 | 1.1022 | 1.7679 | 2.1707 | 3.0811 | 2.5242 | 2.7970 | 3.1150 | 2.5661 | 4.2265 | 4.7891 | 4.4491 | 4.9103 | H8 | 2.9236 | 4.0372 | 2.1636 | 2.5151 | 3.0787 | 1.1022 | 1.7679 | 2.1707 | 2.5242 | 3.0811 | 2.7970 | 2.5661 | 3.1150 | 4.2265 | 4.4491 | 4.7891 | 4.9103 | C9 | 4.1811 | 4.9598 | 2.5451 | 2.7961 | 2.7961 | 1.5364 | 2.1707 | 2.1707 | 1.1040 | 1.1040 | 1.5362 | 2.1652 | 2.1652 | 2.5588 | 2.8253 | 2.8253 | 3.5168 | H10 | 4.4872 | 5.0927 | 2.7717 | 2.5683 | 3.1217 | 2.1698 | 3.0811 | 2.5242 | 1.1040 | 1.7656 | 2.1674 | 2.5193 | 3.0759 | 2.7845 | 2.5999 | 3.1459 | 3.7955 | H11 | 4.4872 | 5.0927 | 2.7717 | 3.1217 | 2.5683 | 2.1698 | 2.5242 | 3.0811 | 1.1040 | 1.7656 | 2.1674 | 3.0759 | 2.5193 | 2.7845 | 3.1459 | 2.5999 | 3.7955 | C12 | 5.3278 | 6.2882 | 3.9231 | 4.2278 | 4.2278 | 2.5627 | 2.7970 | 2.7970 | 1.5362 | 2.1674 | 2.1674 | 1.1031 | 1.1031 | 1.5342 | 2.1861 | 2.1861 | 2.1900 | H13 | 5.4091 | 6.4596 | 4.2095 | 4.4139 | 4.7569 | 2.7858 | 3.1150 | 2.5661 | 2.1652 | 2.5193 | 3.0759 | 1.1031 | 1.7638 | 2.1698 | 2.5351 | 3.0920 | 2.5146 | H14 | 5.4091 | 6.4596 | 4.2095 | 4.7569 | 4.4139 | 2.7858 | 2.5661 | 3.1150 | 2.1652 | 3.0759 | 2.5193 | 1.1031 | 1.7638 | 2.1698 | 3.0920 | 2.5351 | 2.5146 | C15 | 6.6871 | 7.5184 | 5.1039 | 5.2437 | 5.2437 | 3.9330 | 4.2265 | 4.2265 | 2.5588 | 2.7845 | 2.7845 | 1.5342 | 2.1698 | 2.1698 | 1.1011 | 1.1011 | 1.0999 | H16 | 6.9203 | 7.6475 | 5.2612 | 5.1682 | 5.4661 | 4.2562 | 4.7891 | 4.4491 | 2.8253 | 2.5999 | 3.1459 | 2.1861 | 2.5351 | 3.0920 | 1.1011 | 1.7767 | 1.7784 | H17 | 6.9203 | 7.6475 | 5.2612 | 5.4661 | 5.1682 | 4.2562 | 4.4491 | 4.7891 | 2.8253 | 3.1459 | 2.5999 | 2.1861 | 3.0920 | 2.5351 | 1.1011 | 1.7767 | 1.7784 | H18 | 7.5151 | 8.4377 | 6.0400 | 6.2271 | 6.2271 | 4.7467 | 4.9103 | 4.9103 | 3.5168 | 3.7955 | 3.7955 | 2.1900 | 2.5146 | 2.5146 | 1.0999 | 1.7784 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H4 | 109.287 | S1 | C3 | H5 | 109.287 | |
S1 | C3 | C6 | 109.861 | H2 | S1 | C3 | 97.257 | |
C3 | C6 | H7 | 109.327 | C3 | C6 | H8 | 109.327 | |
C3 | C6 | C9 | 112.412 | H4 | C3 | H5 | 108.223 | |
H4 | C3 | C6 | 110.076 | H5 | C3 | C6 | 110.076 | |
C6 | C9 | H10 | 109.394 | C6 | C9 | H11 | 109.394 | |
C6 | C9 | C12 | 113.262 | H7 | C6 | H8 | 106.550 | |
H7 | C6 | C9 | 109.526 | H8 | C6 | C9 | 109.526 | |
C9 | C12 | H13 | 109.110 | C9 | C12 | H14 | 109.110 | |
C9 | C12 | C15 | 113.085 | H10 | C9 | H11 | 106.124 | |
H10 | C9 | C12 | 109.209 | H11 | C9 | C12 | 109.209 | |
C12 | C15 | H16 | 111.043 | C12 | C15 | H17 | 111.043 | |
C12 | C15 | H18 | 111.559 | H13 | C12 | H14 | 106.083 | |
H13 | C12 | C15 | 109.606 | H14 | C12 | C15 | 109.606 | |
H16 | C15 | H17 | 107.546 | H16 | C15 | H18 | 107.735 | |
H17 | C15 | H18 | 107.735 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.094 | |||
2 | H | 0.093 | |||
3 | C | -0.408 | |||
4 | H | 0.175 | |||
5 | H | 0.175 | |||
6 | C | -0.275 | |||
7 | H | 0.156 | |||
8 | H | 0.156 | |||
9 | C | -0.259 | |||
10 | H | 0.136 | |||
11 | H | 0.136 | |||
12 | C | -0.259 | |||
13 | H | 0.139 | |||
14 | H | 0.139 | |||
15 | C | -0.455 | |||
16 | H | 0.147 | |||
17 | H | 0.147 | |||
18 | H | 0.149 |
x | y | z | Total | |
---|---|---|---|---|
0.380 | -1.809 | 0.000 | 1.848 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.894 | -1.956 | 0.000 |
y | -1.956 | 10.607 | 0.000 |
z | 0.000 | 0.000 | 8.586 |
<r2> | 415.312 |
---|---|
(<r2>)1/2 | 20.379 |