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 | -553.952207 |
Energy at 298.15K | -553.963037 |
HF Energy | -553.952207 |
Nuclear repulsion energy | 243.193703 |
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' | 3122 | 3015 | 24.88 | |||
2 | A' | 3107 | 3001 | 25.37 | |||
3 | A' | 3095 | 2989 | 43.03 | |||
4 | A' | 3039 | 2935 | 19.37 | |||
5 | A' | 3030 | 2926 | 32.63 | |||
6 | A' | 2698 | 2605 | 21.13 | |||
7 | A' | 1576 | 1522 | 10.03 | |||
8 | A' | 1562 | 1509 | 11.71 | |||
9 | A' | 1549 | 1496 | 0.83 | |||
10 | A' | 1472 | 1422 | 1.66 | |||
11 | A' | 1443 | 1394 | 15.41 | |||
12 | A' | 1264 | 1221 | 1.57 | |||
13 | A' | 1225 | 1183 | 47.84 | |||
14 | A' | 1088 | 1051 | 2.07 | |||
15 | A' | 954 | 921 | 3.57 | |||
16 | A' | 900 | 869 | 3.08 | |||
17 | A' | 811 | 783 | 1.99 | |||
18 | A' | 575 | 555 | 5.73 | |||
19 | A' | 376 | 363 | 1.04 | |||
20 | A' | 356 | 344 | 0.32 | |||
21 | A' | 290 | 280 | 0.55 | |||
22 | A' | 274 | 265 | 0.68 | |||
23 | A" | 3121 | 3014 | 28.27 | |||
24 | A" | 3115 | 3008 | 5.11 | |||
25 | A" | 3089 | 2983 | 1.02 | |||
26 | A" | 3026 | 2922 | 16.42 | |||
27 | A" | 1565 | 1511 | 10.02 | |||
28 | A" | 1546 | 1493 | 0.60 | |||
29 | A" | 1539 | 1486 | 0.00 | |||
30 | A" | 1446 | 1396 | 12.27 | |||
31 | A" | 1252 | 1209 | 6.65 | |||
32 | A" | 1073 | 1037 | 0.00 | |||
33 | A" | 1000 | 966 | 0.02 | |||
34 | A" | 940 | 908 | 0.63 | |||
35 | A" | 386 | 373 | 1.66 | |||
36 | A" | 332 | 321 | 20.09 | |||
37 | A" | 289 | 279 | 0.93 | |||
38 | A" | 277 | 268 | 0.03 | |||
39 | A" | 237 | 229 | 0.60 |
A | B | C |
---|---|---|
0.14788 | 0.09822 | 0.09742 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.345 | -0.008 | 0.000 |
S2 | -1.513 | 0.088 | 0.000 |
C3 | 0.841 | 1.456 | 0.000 |
C4 | 0.841 | -0.733 | 1.268 |
C5 | 0.841 | -0.733 | -1.268 |
H6 | -1.719 | -1.245 | 0.000 |
H7 | 1.939 | 1.461 | 0.000 |
H8 | 0.486 | 1.985 | -0.893 |
H9 | 0.486 | 1.985 | 0.893 |
H10 | 1.940 | -0.743 | 1.279 |
H11 | 1.940 | -0.743 | -1.279 |
H12 | 0.478 | -0.223 | 2.167 |
H13 | 0.485 | -1.772 | 1.286 |
H14 | 0.478 | -0.223 | -2.167 |
H15 | 0.485 | -1.772 | -1.286 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8604 | 1.5460 | 1.5424 | 1.5424 | 2.4067 | 2.1674 | 2.1891 | 2.1891 | 2.1720 | 2.1720 | 2.1818 | 2.1868 | 2.1818 | 2.1868 | S2 | 1.8604 | 2.7222 | 2.7963 | 2.7963 | 1.3483 | 3.7145 | 2.8969 | 2.8969 | 3.7744 | 3.7744 | 2.9590 | 3.0167 | 2.9590 | 3.0167 | C3 | 1.5460 | 2.7222 | 2.5303 | 2.5303 | 3.7214 | 1.0982 | 1.0970 | 1.0970 | 2.7714 | 2.7714 | 2.7653 | 3.4928 | 2.7653 | 3.4928 | C4 | 1.5424 | 2.7963 | 2.5303 | 2.5361 | 2.9022 | 2.7621 | 3.4911 | 2.7674 | 1.0997 | 2.7738 | 1.0958 | 1.0977 | 3.4919 | 2.7795 | C5 | 1.5424 | 2.7963 | 2.5303 | 2.5361 | 2.9022 | 2.7621 | 2.7674 | 3.4911 | 2.7738 | 1.0997 | 3.4919 | 2.7795 | 1.0958 | 1.0977 | H6 | 2.4067 | 1.3483 | 3.7214 | 2.9022 | 2.9022 | 4.5501 | 4.0117 | 4.0117 | 3.9088 | 3.9088 | 3.2513 | 2.6059 | 3.2513 | 2.6059 | H7 | 2.1674 | 3.7145 | 1.0982 | 2.7621 | 2.7621 | 4.5501 | 1.7843 | 1.7843 | 2.5480 | 2.5480 | 3.1088 | 3.7706 | 3.1088 | 3.7706 | H8 | 2.1891 | 2.8969 | 1.0970 | 3.4911 | 2.7674 | 4.0117 | 1.7843 | 1.7860 | 3.7783 | 3.1158 | 3.7736 | 4.3432 | 2.5493 | 3.7777 | H9 | 2.1891 | 2.8969 | 1.0970 | 2.7674 | 3.4911 | 4.0117 | 1.7843 | 1.7860 | 3.1158 | 3.7783 | 2.5493 | 3.7777 | 3.7736 | 4.3432 | H10 | 2.1720 | 3.7744 | 2.7714 | 1.0997 | 2.7738 | 3.9088 | 2.5480 | 3.7783 | 3.1158 | 2.5570 | 1.7884 | 1.7821 | 3.7791 | 3.1225 | H11 | 2.1720 | 3.7744 | 2.7714 | 2.7738 | 1.0997 | 3.9088 | 2.5480 | 3.1158 | 3.7783 | 2.5570 | 3.7791 | 3.1225 | 1.7884 | 1.7821 | H12 | 2.1818 | 2.9590 | 2.7653 | 1.0958 | 3.4919 | 3.2513 | 3.1088 | 3.7736 | 2.5493 | 1.7884 | 3.7791 | 1.7826 | 4.3345 | 3.7844 | H13 | 2.1868 | 3.0167 | 3.4928 | 1.0977 | 2.7795 | 2.6059 | 3.7706 | 4.3432 | 3.7777 | 1.7821 | 3.1225 | 1.7826 | 3.7844 | 2.5711 | H14 | 2.1818 | 2.9590 | 2.7653 | 3.4919 | 1.0958 | 3.2513 | 3.1088 | 2.5493 | 3.7736 | 3.7791 | 1.7884 | 4.3345 | 3.7844 | 1.7826 | H15 | 2.1868 | 3.0167 | 3.4928 | 2.7795 | 1.0977 | 2.6059 | 3.7706 | 3.7777 | 4.3432 | 3.1225 | 1.7821 | 3.7844 | 2.5711 | 1.7826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.871 | C1 | C3 | H7 | 108.931 | |
C1 | C3 | H8 | 110.694 | C1 | C3 | H9 | 110.694 | |
C1 | C4 | H10 | 109.449 | C1 | C4 | H12 | 110.443 | |
C1 | C4 | H13 | 110.724 | C1 | C5 | H11 | 109.449 | |
C1 | C5 | H14 | 110.443 | C1 | C5 | H15 | 110.724 | |
S2 | C1 | C3 | 105.726 | S2 | C1 | C4 | 110.174 | |
S2 | C1 | C5 | 110.174 | C3 | C1 | C4 | 110.029 | |
C3 | C1 | C5 | 110.029 | C4 | C1 | C5 | 110.600 | |
H7 | C3 | H8 | 108.746 | H7 | C3 | H9 | 108.746 | |
H8 | C3 | H9 | 108.985 | H10 | C4 | H12 | 109.086 | |
H10 | C4 | H13 | 108.383 | H11 | C5 | H14 | 109.086 | |
H11 | C5 | H15 | 108.383 | H12 | C4 | H13 | 108.711 | |
H14 | C5 | H15 | 108.711 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.329 | |||
2 | S | -0.051 | |||
3 | C | -0.552 | |||
4 | C | -0.536 | |||
5 | C | -0.536 | |||
6 | H | 0.122 | |||
7 | H | 0.208 | |||
8 | H | 0.217 | |||
9 | H | 0.217 | |||
10 | H | 0.201 | |||
11 | H | 0.201 | |||
12 | H | 0.219 | |||
13 | H | 0.200 | |||
14 | H | 0.219 | |||
15 | H | 0.200 |
x | y | z | Total | |
---|---|---|---|---|
1.695 | -0.842 | 0.000 | 1.893 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 9.508 | 0.156 | 0.000 |
y | 0.156 | 8.171 | 0.000 |
z | 0.000 | 0.000 | 7.337 |
<r2> | 166.526 |
---|---|
(<r2>)1/2 | 12.905 |