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 | -556.211430 |
Energy at 298.15K | |
HF Energy | -556.211430 |
Nuclear repulsion energy | 221.632582 |
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' | 3061 | 3010 | 32.80 | |||
2 | A' | 2995 | 2946 | 40.92 | |||
3 | A' | 2982 | 2933 | 34.97 | |||
4 | A' | 2973 | 2924 | 18.01 | |||
5 | A' | 2962 | 2913 | 9.48 | |||
6 | A' | 2614 | 2571 | 28.12 | |||
7 | A' | 1492 | 1468 | 4.48 | |||
8 | A' | 1479 | 1455 | 1.48 | |||
9 | A' | 1468 | 1444 | 1.74 | |||
10 | A' | 1465 | 1441 | 1.20 | |||
11 | A' | 1390 | 1368 | 1.98 | |||
12 | A' | 1365 | 1342 | 6.43 | |||
13 | A' | 1309 | 1287 | 10.62 | |||
14 | A' | 1228 | 1208 | 27.53 | |||
15 | A' | 1114 | 1096 | 1.96 | |||
16 | A' | 1059 | 1041 | 0.65 | |||
17 | A' | 1025 | 1008 | 0.91 | |||
18 | A' | 911 | 896 | 3.64 | |||
19 | A' | 831 | 817 | 0.90 | |||
20 | A' | 731 | 719 | 4.10 | |||
21 | A' | 380 | 374 | 0.91 | |||
22 | A' | 311 | 305 | 1.07 | |||
23 | A' | 148 | 145 | 1.58 | |||
24 | A" | 3055 | 3005 | 66.59 | |||
25 | A" | 3050 | 3000 | 6.15 | |||
26 | A" | 3016 | 2966 | 15.20 | |||
27 | A" | 2993 | 2943 | 3.25 | |||
28 | A" | 1482 | 1458 | 7.46 | |||
29 | A" | 1305 | 1284 | 0.17 | |||
30 | A" | 1281 | 1260 | 0.82 | |||
31 | A" | 1205 | 1185 | 0.74 | |||
32 | A" | 1058 | 1041 | 1.17 | |||
33 | A" | 909 | 894 | 2.48 | |||
34 | A" | 779 | 766 | 0.03 | |||
35 | A" | 729 | 717 | 5.29 | |||
36 | A" | 247 | 243 | 0.06 | |||
37 | A" | 194 | 191 | 19.74 | |||
38 | A" | 112 | 110 | 2.19 | |||
39 | A" | 96 | 94 | 2.60 |
A | B | C |
---|---|---|
0.52644 | 0.04389 | 0.04179 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.394 | -1.862 | 0.000 |
C2 | -0.234 | -0.989 | 0.000 |
C3 | 0.000 | 0.525 | 0.000 |
C4 | -1.316 | 1.318 | 0.000 |
C5 | -1.093 | 2.835 | 0.000 |
H6 | 0.896 | -3.128 | 0.000 |
H7 | -0.807 | -1.287 | 0.895 |
H8 | -0.807 | -1.287 | -0.895 |
H9 | 0.601 | 0.804 | -0.887 |
H10 | 0.601 | 0.804 | 0.887 |
H11 | -1.916 | 1.031 | 0.885 |
H12 | -1.916 | 1.031 | -0.885 |
H13 | -2.051 | 3.383 | 0.000 |
H14 | -0.524 | 3.155 | 0.891 |
H15 | -0.524 | 3.155 | -0.891 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8472 | 2.7643 | 4.1787 | 5.3156 | 1.3604 | 2.4447 | 2.4447 | 2.9196 | 2.9196 | 4.4849 | 4.4849 | 6.2754 | 5.4446 | 5.4446 | C2 | 1.8472 | 1.5317 | 2.5488 | 3.9199 | 2.4192 | 1.1037 | 1.1037 | 2.1672 | 2.1672 | 2.7743 | 2.7743 | 4.7346 | 4.2485 | 4.2485 | C3 | 2.7643 | 1.5317 | 1.5368 | 2.5563 | 3.7613 | 2.1756 | 2.1756 | 1.1068 | 1.1068 | 2.1707 | 2.1707 | 3.5180 | 2.8259 | 2.8259 | C4 | 4.1787 | 2.5488 | 1.5368 | 1.5332 | 4.9666 | 2.8012 | 2.8012 | 2.1735 | 2.1735 | 1.1073 | 1.1073 | 2.1914 | 2.1894 | 2.1894 | C5 | 5.3156 | 3.9199 | 2.5563 | 1.5332 | 6.2868 | 4.2279 | 4.2279 | 2.7898 | 2.7898 | 2.1714 | 2.1714 | 1.1033 | 1.1044 | 1.1044 | H6 | 1.3604 | 2.4192 | 3.7613 | 4.9666 | 6.2868 | 2.6632 | 2.6632 | 4.0417 | 4.0417 | 5.0986 | 5.0986 | 7.1471 | 6.5029 | 6.5029 | H7 | 2.4447 | 1.1037 | 2.1756 | 2.8012 | 4.2279 | 2.6632 | 1.7897 | 3.0864 | 2.5203 | 2.5699 | 3.1260 | 4.9146 | 4.4506 | 4.7955 | H8 | 2.4447 | 1.1037 | 2.1756 | 2.8012 | 4.2279 | 2.6632 | 1.7897 | 2.5203 | 3.0864 | 3.1260 | 2.5699 | 4.9146 | 4.7955 | 4.4506 | H9 | 2.9196 | 2.1672 | 1.1068 | 2.1735 | 2.7898 | 4.0417 | 3.0864 | 2.5203 | 1.7735 | 3.0863 | 2.5271 | 3.8039 | 3.1546 | 2.6061 | H10 | 2.9196 | 2.1672 | 1.1068 | 2.1735 | 2.7898 | 4.0417 | 2.5203 | 3.0864 | 1.7735 | 2.5271 | 3.0863 | 3.8039 | 2.6061 | 3.1546 | H11 | 4.4849 | 2.7743 | 2.1707 | 1.1073 | 2.1714 | 5.0986 | 2.5699 | 3.1260 | 3.0863 | 2.5271 | 1.7700 | 2.5161 | 2.5393 | 3.0986 | H12 | 4.4849 | 2.7743 | 2.1707 | 1.1073 | 2.1714 | 5.0986 | 3.1260 | 2.5699 | 2.5271 | 3.0863 | 1.7700 | 2.5161 | 3.0986 | 2.5393 | H13 | 6.2754 | 4.7346 | 3.5180 | 2.1914 | 1.1033 | 7.1471 | 4.9146 | 4.9146 | 3.8039 | 3.8039 | 2.5161 | 2.5161 | 1.7828 | 1.7828 | H14 | 5.4446 | 4.2485 | 2.8259 | 2.1894 | 1.1044 | 6.5029 | 4.4506 | 4.7955 | 3.1546 | 2.6061 | 2.5393 | 3.0986 | 1.7828 | 1.7815 | H15 | 5.4446 | 4.2485 | 2.8259 | 2.1894 | 1.1044 | 6.5029 | 4.7955 | 4.4506 | 2.6061 | 3.1546 | 3.0986 | 2.5393 | 1.7828 | 1.7815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.440 | S1 | C2 | H7 | 109.285 | |
S1 | C2 | H8 | 109.285 | C2 | S1 | H6 | 96.741 | |
C2 | C3 | C4 | 112.324 | C2 | C3 | H9 | 109.389 | |
C2 | C3 | H10 | 109.389 | C3 | C2 | H7 | 110.231 | |
C3 | C2 | H8 | 110.231 | C3 | C4 | C5 | 112.745 | |
C3 | C4 | H11 | 109.287 | C3 | C4 | H12 | 109.287 | |
C4 | C3 | H9 | 109.538 | C4 | C3 | H10 | 109.538 | |
C4 | C5 | H13 | 111.391 | C4 | C5 | H14 | 111.165 | |
C4 | C5 | H15 | 111.165 | C5 | C4 | H11 | 109.589 | |
C5 | C4 | H12 | 109.589 | H7 | C2 | H8 | 108.346 | |
H9 | C3 | H10 | 106.491 | H11 | C4 | H12 | 106.125 | |
H13 | C5 | H14 | 107.710 | H13 | C5 | H15 | 107.710 | |
H14 | C5 | H15 | 107.515 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.095 | |||
2 | C | -0.439 | |||
3 | C | -0.287 | |||
4 | C | -0.282 | |||
5 | C | -0.483 | |||
6 | H | 0.102 | |||
7 | H | 0.186 | |||
8 | H | 0.186 | |||
9 | H | 0.166 | |||
10 | H | 0.166 | |||
11 | H | 0.150 | |||
12 | H | 0.150 | |||
13 | H | 0.160 | |||
14 | H | 0.160 | |||
15 | H | 0.160 |
x | y | z | Total | |
---|---|---|---|---|
-1.858 | 0.230 | 0.000 | 1.873 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.072 | -1.533 | 0.000 |
y | -1.533 | 10.803 | 0.000 |
z | 0.000 | 0.000 | 7.278 |
<r2> | 265.375 |
---|---|
(<r2>)1/2 | 16.290 |