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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H12S (Propane, 2-(ethylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N
mPW1PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7159 |
0.7518 |
0.0000 |
|
-2.5130 |
1.0300 |
0.7518 |
| C2 |
1.4619 |
-0.1061 |
0.0000 |
|
-1.3527 |
0.5544 |
-0.1061 |
| C3 |
-1.4609 |
-1.0483 |
1.2648 |
|
0.8721 |
-1.7244 |
-1.0483 |
| C4 |
-1.4609 |
-1.0483 |
-1.2648 |
|
1.8315 |
0.6163 |
-1.0483 |
| S5 |
0.0000 |
0.9791 |
0.0000 |
|
0.0000 |
0.0000 |
0.9791 |
| C6 |
-1.4013 |
-0.2041 |
0.0000 |
|
1.2966 |
-0.5314 |
-0.2041 |
| H7 |
3.6069 |
0.1198 |
0.0000 |
|
-3.3374 |
1.3679 |
0.1198 |
| H8 |
-2.2544 |
0.4818 |
0.0000 |
|
2.0860 |
-0.8550 |
0.4818 |
| H9 |
-1.4441 |
-0.4248 |
2.1593 |
|
0.5174 |
-2.5456 |
-0.4248 |
| H10 |
-1.4441 |
-0.4248 |
-2.1593 |
|
2.1551 |
1.4503 |
-0.4248 |
| H11 |
2.7589 |
1.3926 |
0.8827 |
|
-2.8875 |
0.2295 |
1.3926 |
| H12 |
2.7589 |
1.3926 |
-0.8827 |
|
-2.2180 |
1.8630 |
1.3926 |
| H13 |
1.4445 |
-0.7455 |
-0.8847 |
|
-1.0011 |
1.3664 |
-0.7455 |
| H14 |
1.4445 |
-0.7455 |
0.8847 |
|
-1.6721 |
-0.2708 |
-0.7455 |
| H15 |
-2.3777 |
-1.6453 |
1.2807 |
|
1.7144 |
-2.0867 |
-1.6453 |
| H16 |
-2.3777 |
-1.6453 |
-1.2807 |
|
2.6857 |
0.2833 |
-1.6453 |
| H17 |
-0.6217 |
-1.7455 |
1.3215 |
|
0.0741 |
-1.4586 |
-1.7455 |
| H18 |
-0.6217 |
-1.7455 |
-1.3215 |
|
1.0765 |
0.9870 |
-1.7455 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5195 |
4.7208 |
4.7208 |
2.7254 |
4.2267 |
1.0924 |
4.9776 |
4.8325 |
4.8325 |
1.0916 |
1.0916 |
2.1543 |
2.1543 |
5.7733 |
5.7733 |
4.3730 |
4.3730 |
| C2 |
1.5195 |
| 3.3212 |
3.3212 |
1.8207 |
2.8648 |
2.1569 |
3.7625 |
3.6344 |
3.6344 |
2.1697 |
2.1697 |
1.0917 |
1.0917 |
4.3303 |
4.3303 |
2.9623 |
2.9623 |
| C3 |
4.7208 |
3.3212 |
| 2.5296 |
2.8008 |
1.5218 |
5.3523 |
2.1379 |
1.0905 |
3.4804 |
4.8898 |
5.3269 |
3.6268 |
2.9458 |
1.0941 |
2.7706 |
1.0925 |
2.8070 |
| C4 |
4.7208 |
3.3212 |
2.5296 |
| 2.8008 |
1.5218 |
5.3523 |
2.1379 |
3.4804 |
1.0905 |
5.3269 |
4.8898 |
2.9458 |
3.6268 |
2.7706 |
1.0941 |
2.8070 |
1.0925 |
| S5 |
2.7254 |
1.8207 |
2.8008 |
2.8008 |
| 1.8340 |
3.7078 |
2.3086 |
2.9528 |
2.9528 |
2.9260 |
2.9260 |
2.4174 |
2.4174 |
3.7658 |
3.7658 |
3.0913 |
3.0913 |
| C6 |
4.2267 |
2.8648 |
1.5218 |
1.5218 |
1.8340 |
| 5.0186 |
1.0947 |
2.1709 |
2.1709 |
4.5426 |
4.5426 |
3.0290 |
3.0290 |
2.1611 |
2.1611 |
2.1749 |
2.1749 |
| H7 |
1.0924 |
2.1569 |
5.3523 |
5.3523 |
3.7078 |
5.0186 |
| 5.8724 |
5.5201 |
5.5201 |
1.7659 |
1.7659 |
2.4914 |
2.4914 |
6.3695 |
6.3695 |
4.8069 |
4.8069 |
| H8 |
4.9776 |
3.7625 |
2.1379 |
2.1379 |
2.3086 |
1.0947 |
5.8724 |
| 2.4781 |
2.4781 |
5.1712 |
5.1712 |
3.9964 |
3.9964 |
2.4860 |
2.4860 |
3.0615 |
3.0615 |
| H9 |
4.8325 |
3.6344 |
1.0905 |
3.4804 |
2.9528 |
2.1709 |
5.5201 |
2.4781 |
| 4.3185 |
4.7537 |
5.4974 |
4.2087 |
3.1736 |
1.7701 |
3.7676 |
1.7670 |
3.8127 |
| H10 |
4.8325 |
3.6344 |
3.4804 |
1.0905 |
2.9528 |
2.1709 |
5.5201 |
2.4781 |
4.3185 |
| 5.4974 |
4.7537 |
3.1736 |
4.2087 |
3.7676 |
1.7701 |
3.8127 |
1.7670 |
| H11 |
1.0916 |
2.1697 |
4.8898 |
5.3269 |
2.9260 |
4.5426 |
1.7659 |
5.1712 |
4.7537 |
5.4974 |
| 1.7654 |
3.0696 |
2.5097 |
5.9809 |
6.3477 |
4.6334 |
5.1122 |
| H12 |
1.0916 |
2.1697 |
5.3269 |
4.8898 |
2.9260 |
4.5426 |
1.7659 |
5.1712 |
5.4974 |
4.7537 |
1.7654 |
| 2.5097 |
3.0696 |
6.3477 |
5.9809 |
5.1122 |
4.6334 |
| H13 |
2.1543 |
1.0917 |
3.6268 |
2.9458 |
2.4174 |
3.0290 |
2.4914 |
3.9964 |
4.2087 |
3.1736 |
3.0696 |
2.5097 |
| 1.7694 |
4.4842 |
3.9466 |
3.1839 |
2.3367 |
| H14 |
2.1543 |
1.0917 |
2.9458 |
3.6268 |
2.4174 |
3.0290 |
2.4914 |
3.9964 |
3.1736 |
4.2087 |
2.5097 |
3.0696 |
1.7694 |
| 3.9466 |
4.4842 |
2.3367 |
3.1839 |
| H15 |
5.7733 |
4.3303 |
1.0941 |
2.7706 |
3.7658 |
2.1611 |
6.3695 |
2.4860 |
1.7701 |
3.7676 |
5.9809 |
6.3477 |
4.4842 |
3.9466 |
| 2.5614 |
1.7593 |
3.1409 |
| H16 |
5.7733 |
4.3303 |
2.7706 |
1.0941 |
3.7658 |
2.1611 |
6.3695 |
2.4860 |
3.7676 |
1.7701 |
6.3477 |
5.9809 |
3.9466 |
4.4842 |
2.5614 |
| 3.1409 |
1.7593 |
| H17 |
4.3730 |
2.9623 |
1.0925 |
2.8070 |
3.0913 |
2.1749 |
4.8069 |
3.0615 |
1.7670 |
3.8127 |
4.6334 |
5.1122 |
3.1839 |
2.3367 |
1.7593 |
3.1409 |
| 2.6431 |
| H18 |
4.3730 |
2.9623 |
2.8070 |
1.0925 |
3.0913 |
2.1749 |
4.8069 |
3.0615 |
3.8127 |
1.7670 |
5.1122 |
4.6334 |
2.3367 |
3.1839 |
3.1409 |
1.7593 |
2.6431 |
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Maximum atom distance is 6.3695Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.032 |
|
C2 |
S5 |
C6 |
103.234 |
|
C3 |
C6 |
C4 |
112.428 |
|
C3 |
C6 |
S5 |
112.818 |
|
C4 |
C6 |
S5 |
112.818 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.109 |
|
C1 |
C2 |
H14 |
110.109 |
|
C2 |
C1 |
H7 |
110.267 |
|
C2 |
C1 |
H11 |
111.341 |
|
C2 |
C1 |
H12 |
111.341 |
|
C3 |
C6 |
H8 |
108.485 |
|
C4 |
C6 |
H8 |
108.485 |
|
S5 |
C2 |
H13 |
109.655 |
|
S5 |
C2 |
H14 |
109.655 |
|
S5 |
C6 |
H8 |
101.022 |
|
C6 |
C3 |
H9 |
111.342 |
|
C6 |
C3 |
H15 |
110.340 |
|
C6 |
C3 |
H17 |
111.535 |
|
C6 |
C4 |
H10 |
111.342 |
|
C6 |
C4 |
H16 |
110.340 |
|
C6 |
C4 |
H18 |
111.535 |
|
H7 |
C1 |
H11 |
107.911 |
|
H7 |
C1 |
H12 |
107.911 |
|
H9 |
C3 |
H15 |
108.240 |
|
H9 |
C3 |
H17 |
108.088 |
|
H10 |
C4 |
H16 |
108.240 |
|
H10 |
C4 |
H18 |
108.088 |
|
H11 |
C1 |
H12 |
107.928 |
|
H13 |
C2 |
H14 |
108.271 |
|
H15 |
C3 |
H17 |
107.136 |
|
H16 |
C4 |
H18 |
107.136 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.