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 | -556.337653 |
Energy at 298.15K | -556.348380 |
HF Energy | -556.337653 |
Nuclear repulsion energy | 245.238019 |
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' | 3151 | 3018 | 20.92 | |||
2 | A' | 3135 | 3002 | 22.12 | |||
3 | A' | 3123 | 2991 | 35.37 | |||
4 | A' | 3053 | 2924 | 18.41 | |||
5 | A' | 3044 | 2916 | 30.34 | |||
6 | A' | 2717 | 2602 | 5.84 | |||
7 | A' | 1507 | 1443 | 6.15 | |||
8 | A' | 1493 | 1430 | 8.20 | |||
9 | A' | 1476 | 1414 | 0.42 | |||
10 | A' | 1422 | 1362 | 0.83 | |||
11 | A' | 1392 | 1333 | 10.06 | |||
12 | A' | 1265 | 1211 | 0.68 | |||
13 | A' | 1199 | 1149 | 43.77 | |||
14 | A' | 1058 | 1013 | 1.95 | |||
15 | A' | 948 | 907 | 0.51 | |||
16 | A' | 885 | 847 | 3.86 | |||
17 | A' | 841 | 805 | 1.35 | |||
18 | A' | 602 | 576 | 4.42 | |||
19 | A' | 386 | 370 | 0.82 | |||
20 | A' | 364 | 349 | 0.35 | |||
21 | A' | 292 | 280 | 0.30 | |||
22 | A' | 278 | 266 | 0.57 | |||
23 | A" | 3149 | 3016 | 18.03 | |||
24 | A" | 3144 | 3011 | 6.09 | |||
25 | A" | 3119 | 2987 | 0.65 | |||
26 | A" | 3041 | 2912 | 16.51 | |||
27 | A" | 1495 | 1432 | 7.08 | |||
28 | A" | 1473 | 1411 | 0.28 | |||
29 | A" | 1465 | 1403 | 0.00 | |||
30 | A" | 1393 | 1334 | 10.07 | |||
31 | A" | 1251 | 1198 | 3.65 | |||
32 | A" | 1048 | 1004 | 0.15 | |||
33 | A" | 961 | 920 | 0.01 | |||
34 | A" | 941 | 901 | 0.30 | |||
35 | A" | 395 | 378 | 0.44 | |||
36 | A" | 300 | 287 | 3.08 | |||
37 | A" | 277 | 265 | 0.05 | |||
38 | A" | 250 | 239 | 7.68 | |||
39 | A" | 202 | 194 | 7.82 |
A | B | C |
---|---|---|
0.15010 | 0.10031 | 0.09943 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.346 | -0.011 | 0.000 |
S2 | -1.493 | 0.096 | 0.000 |
C3 | 0.829 | 1.439 | 0.000 |
C4 | 0.829 | -0.732 | 1.256 |
C5 | 0.829 | -0.732 | -1.256 |
H6 | -1.731 | -1.228 | 0.000 |
H7 | 1.924 | 1.461 | 0.000 |
H8 | 0.478 | 1.974 | -0.887 |
H9 | 0.478 | 1.974 | 0.887 |
H10 | 1.925 | -0.757 | 1.276 |
H11 | 1.925 | -0.757 | -1.276 |
H12 | 0.476 | -0.226 | 2.159 |
H13 | 0.471 | -1.766 | 1.282 |
H14 | 0.476 | -0.226 | -2.159 |
H15 | 0.471 | -1.766 | -1.282 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8427 | 1.5281 | 1.5258 | 1.5258 | 2.4073 | 2.1578 | 2.1786 | 2.1786 | 2.1627 | 2.1627 | 2.1731 | 2.1763 | 2.1731 | 2.1763 | S2 | 1.8427 | 2.6825 | 2.7662 | 2.7662 | 1.3449 | 3.6799 | 2.8638 | 2.8638 | 3.7471 | 3.7471 | 2.9398 | 2.9938 | 2.9398 | 2.9938 | C3 | 1.5281 | 2.6825 | 2.5074 | 2.5074 | 3.6964 | 1.0954 | 1.0941 | 1.0941 | 2.7661 | 2.7661 | 2.7490 | 3.4698 | 2.7490 | 3.4698 | C4 | 1.5258 | 2.7662 | 2.5074 | 2.5111 | 2.8936 | 2.7540 | 3.4694 | 2.7532 | 1.0971 | 2.7592 | 1.0930 | 1.0945 | 3.4692 | 2.7633 | C5 | 1.5258 | 2.7662 | 2.5074 | 2.5111 | 2.8936 | 2.7540 | 2.7532 | 3.4694 | 2.7592 | 1.0971 | 3.4692 | 2.7633 | 1.0930 | 1.0945 | H6 | 2.4073 | 1.3449 | 3.6964 | 2.8936 | 2.8936 | 4.5374 | 3.9899 | 3.9899 | 3.9008 | 3.9008 | 3.2455 | 2.6032 | 3.2455 | 2.6032 | H7 | 2.1578 | 3.6799 | 1.0954 | 2.7540 | 2.7540 | 4.5374 | 1.7725 | 1.7725 | 2.5589 | 2.5589 | 3.0989 | 3.7640 | 3.0989 | 3.7640 | H8 | 2.1786 | 2.8638 | 1.0941 | 3.4694 | 2.7532 | 3.9899 | 1.7725 | 1.7746 | 3.7728 | 3.1152 | 3.7577 | 4.3233 | 2.5415 | 3.7605 | H9 | 2.1786 | 2.8638 | 1.0941 | 2.7532 | 3.4694 | 3.9899 | 1.7725 | 1.7746 | 3.1152 | 3.7728 | 2.5415 | 3.7605 | 3.7577 | 4.3233 | H10 | 2.1627 | 3.7471 | 2.7661 | 1.0971 | 2.7592 | 3.9008 | 2.5589 | 3.7728 | 3.1152 | 2.5524 | 1.7773 | 1.7704 | 3.7653 | 3.1109 | H11 | 2.1627 | 3.7471 | 2.7661 | 2.7592 | 1.0971 | 3.9008 | 2.5589 | 3.1152 | 3.7728 | 2.5524 | 3.7653 | 3.1109 | 1.7773 | 1.7704 | H12 | 2.1731 | 2.9398 | 2.7490 | 1.0930 | 3.4692 | 3.2455 | 3.0989 | 3.7577 | 2.5415 | 1.7773 | 3.7653 | 1.7712 | 4.3171 | 3.7690 | H13 | 2.1763 | 2.9938 | 3.4698 | 1.0945 | 2.7633 | 2.6032 | 3.7640 | 4.3233 | 3.7605 | 1.7704 | 3.1109 | 1.7712 | 3.7690 | 2.5637 | H14 | 2.1731 | 2.9398 | 2.7490 | 3.4692 | 1.0930 | 3.2455 | 3.0989 | 2.5415 | 3.7577 | 3.7653 | 1.7773 | 4.3171 | 3.7690 | 1.7712 | H15 | 2.1763 | 2.9938 | 3.4698 | 2.7633 | 1.0945 | 2.6032 | 3.7640 | 3.7605 | 4.3233 | 3.1109 | 1.7704 | 3.7690 | 2.5637 | 1.7712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.847 | C1 | C3 | H7 | 109.570 | |
C1 | C3 | H8 | 111.289 | C1 | C3 | H9 | 111.289 | |
C1 | C4 | H10 | 110.011 | C1 | C4 | H12 | 111.087 | |
C1 | C4 | H13 | 111.246 | C1 | C5 | H11 | 110.011 | |
C1 | C5 | H14 | 111.087 | C1 | C5 | H15 | 111.246 | |
S2 | C1 | C3 | 105.078 | S2 | C1 | C4 | 110.052 | |
S2 | C1 | C5 | 110.052 | C3 | C1 | C4 | 110.383 | |
C3 | C1 | C5 | 110.383 | C4 | C1 | C5 | 110.751 | |
H7 | C3 | H8 | 108.101 | H7 | C3 | H9 | 108.101 | |
H8 | C3 | H9 | 108.380 | H10 | C4 | H12 | 108.494 | |
H10 | C4 | H13 | 107.760 | H11 | C5 | H14 | 108.494 | |
H11 | C5 | H15 | 107.760 | H12 | C4 | H13 | 108.132 | |
H14 | C5 | H15 | 108.132 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.146 | |||
2 | S | -0.293 | |||
3 | C | -0.452 | |||
4 | C | -0.439 | |||
5 | C | -0.439 | |||
6 | H | 0.167 | |||
7 | H | 0.142 | |||
8 | H | 0.155 | |||
9 | H | 0.155 | |||
10 | H | 0.137 | |||
11 | H | 0.137 | |||
12 | H | 0.155 | |||
13 | H | 0.138 | |||
14 | H | 0.155 | |||
15 | H | 0.138 |
x | y | z | Total | |
---|---|---|---|---|
1.626 | -0.766 | 0.000 | 1.798 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.257 | 0.094 | 0.000 |
y | 0.094 | 8.852 | 0.000 |
z | 0.000 | 0.000 | 8.456 |
<r2> | 163.886 |
---|---|
(<r2>)1/2 | 12.802 |