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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7628 |
0.7361 |
0.0000 |
|
-2.4801 |
1.2174 |
0.7361 |
| C2 |
1.4993 |
-0.1406 |
0.0000 |
|
-1.3459 |
0.6606 |
-0.1406 |
| C3 |
-1.4675 |
-1.0676 |
1.2797 |
|
0.7535 |
-1.7954 |
-1.0676 |
| C4 |
-1.4675 |
-1.0676 |
-1.2797 |
|
1.8812 |
0.5021 |
-1.0676 |
| S5 |
-0.0093 |
1.0305 |
0.0000 |
|
0.0083 |
-0.0041 |
1.0305 |
| C6 |
-1.4675 |
-0.2175 |
0.0000 |
|
1.3174 |
-0.6466 |
-0.2175 |
| H7 |
3.6642 |
0.0972 |
0.0000 |
|
-3.2893 |
1.6145 |
0.0972 |
| H8 |
-2.3368 |
0.4642 |
0.0000 |
|
2.0978 |
-1.0297 |
0.4642 |
| H9 |
-1.4679 |
-0.4255 |
2.1757 |
|
0.3591 |
-2.5999 |
-0.4255 |
| H10 |
-1.4679 |
-0.4255 |
-2.1757 |
|
2.2764 |
1.3063 |
-0.4255 |
| H11 |
2.7879 |
1.3798 |
0.8956 |
|
-2.8973 |
0.4244 |
1.3798 |
| H12 |
2.7879 |
1.3798 |
-0.8956 |
|
-2.1080 |
2.0324 |
1.3798 |
| H13 |
1.4541 |
-0.7715 |
-0.9021 |
|
-0.9078 |
1.4505 |
-0.7715 |
| H14 |
1.4541 |
-0.7715 |
0.9021 |
|
-1.7028 |
-0.1691 |
-0.7715 |
| H15 |
-2.3648 |
-1.7150 |
1.3013 |
|
1.5495 |
-2.2101 |
-1.7150 |
| H16 |
-2.3648 |
-1.7150 |
-1.3013 |
|
2.6962 |
0.1262 |
-1.7150 |
| H17 |
-0.5774 |
-1.7207 |
1.3123 |
|
-0.0599 |
-1.4325 |
-1.7207 |
| H18 |
-0.5774 |
-1.7207 |
-1.3123 |
|
1.0966 |
0.9236 |
-1.7207 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5379 |
4.7735 |
4.7735 |
2.7877 |
4.3364 |
1.1048 |
5.1069 |
4.8971 |
4.8971 |
1.1032 |
1.1032 |
2.1907 |
2.1907 |
5.8303 |
5.8303 |
4.3491 |
4.3491 |
| C2 |
1.5379 |
| 3.3613 |
3.3613 |
1.9098 |
2.9678 |
2.1779 |
3.8835 |
3.6904 |
3.6904 |
2.1850 |
2.1850 |
1.1017 |
1.1017 |
4.3707 |
4.3707 |
2.9209 |
2.9209 |
| C3 |
4.7735 |
3.3613 |
| 2.5594 |
2.8576 |
1.5363 |
5.4156 |
2.1771 |
1.1023 |
3.5145 |
4.9239 |
5.3693 |
3.6583 |
2.9607 |
1.1066 |
2.8081 |
1.1044 |
2.8173 |
| C4 |
4.7735 |
3.3613 |
2.5594 |
| 2.8576 |
1.5363 |
5.4156 |
2.1771 |
3.5145 |
1.1023 |
5.3693 |
4.9239 |
2.9607 |
3.6583 |
2.8081 |
1.1066 |
2.8173 |
1.1044 |
| S5 |
2.7877 |
1.9098 |
2.8576 |
2.8576 |
| 1.9193 |
3.7902 |
2.3954 |
2.9968 |
2.9968 |
2.9578 |
2.9578 |
2.4904 |
2.4904 |
3.8443 |
3.8443 |
3.1006 |
3.1006 |
| C6 |
4.3364 |
2.9678 |
1.5363 |
1.5363 |
1.9193 |
| 5.1413 |
1.1047 |
2.1856 |
2.1856 |
4.6327 |
4.6327 |
3.1074 |
3.1074 |
2.1773 |
2.1773 |
2.1849 |
2.1849 |
| H7 |
1.1048 |
2.1779 |
5.4156 |
5.4156 |
3.7902 |
5.1413 |
| 6.0123 |
5.5987 |
5.5987 |
1.7931 |
1.7931 |
2.5403 |
2.5403 |
6.4285 |
6.4285 |
4.7977 |
4.7977 |
| H8 |
5.1069 |
3.8835 |
2.1771 |
2.1771 |
2.3954 |
1.1047 |
6.0123 |
| 2.5060 |
2.5060 |
5.2824 |
5.2824 |
4.0880 |
4.0880 |
2.5382 |
2.5382 |
3.0970 |
3.0970 |
| H9 |
4.8971 |
3.6904 |
1.1023 |
3.5145 |
2.9968 |
2.1856 |
5.5987 |
2.5060 |
| 4.3514 |
4.7968 |
5.5501 |
4.2580 |
3.2062 |
1.7977 |
3.8153 |
1.7933 |
3.8258 |
| H10 |
4.8971 |
3.6904 |
3.5145 |
1.1023 |
2.9968 |
2.1856 |
5.5987 |
2.5060 |
4.3514 |
| 5.5501 |
4.7968 |
3.2062 |
4.2580 |
3.8153 |
1.7977 |
3.8258 |
1.7933 |
| H11 |
1.1032 |
2.1850 |
4.9239 |
5.3693 |
2.9578 |
4.6327 |
1.7931 |
5.2824 |
4.7968 |
5.5501 |
| 1.7912 |
3.1046 |
2.5312 |
6.0243 |
6.3995 |
4.5948 |
5.0807 |
| H12 |
1.1032 |
2.1850 |
5.3693 |
4.9239 |
2.9578 |
4.6327 |
1.7931 |
5.2824 |
5.5501 |
4.7968 |
1.7912 |
| 2.5312 |
3.1046 |
6.3995 |
6.0243 |
5.0807 |
4.5948 |
| H13 |
2.1907 |
1.1017 |
3.6583 |
2.9607 |
2.4904 |
3.1074 |
2.5403 |
4.0880 |
4.2580 |
3.2062 |
3.1046 |
2.5312 |
| 1.8041 |
4.5087 |
3.9539 |
3.1514 |
2.2795 |
| H14 |
2.1907 |
1.1017 |
2.9607 |
3.6583 |
2.4904 |
3.1074 |
2.5403 |
4.0880 |
3.2062 |
4.2580 |
2.5312 |
3.1046 |
1.8041 |
| 3.9539 |
4.5087 |
2.2795 |
3.1514 |
| H15 |
5.8303 |
4.3707 |
1.1066 |
2.8081 |
3.8443 |
2.1773 |
6.4285 |
2.5382 |
1.7977 |
3.8153 |
6.0243 |
6.3995 |
4.5087 |
3.9539 |
| 2.6025 |
1.7874 |
3.1662 |
| H16 |
5.8303 |
4.3707 |
2.8081 |
1.1066 |
3.8443 |
2.1773 |
6.4285 |
2.5382 |
3.8153 |
1.7977 |
6.3995 |
6.0243 |
3.9539 |
4.5087 |
2.6025 |
| 3.1662 |
1.7874 |
| H17 |
4.3491 |
2.9209 |
1.1044 |
2.8173 |
3.1006 |
2.1849 |
4.7977 |
3.0970 |
1.7933 |
3.8258 |
4.5948 |
5.0807 |
3.1514 |
2.2795 |
1.7874 |
3.1662 |
| 2.6246 |
| H18 |
4.3491 |
2.9209 |
2.8173 |
1.1044 |
3.1006 |
2.1849 |
4.7977 |
3.0970 |
3.8258 |
1.7933 |
5.0807 |
4.5948 |
2.2795 |
3.1514 |
3.1662 |
1.7874 |
2.6246 |
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Maximum atom distance is 6.4285Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
107.423 |
|
C2 |
S5 |
C6 |
101.622 |
|
C3 |
C6 |
C4 |
112.808 |
|
C3 |
C6 |
S5 |
111.087 |
|
C4 |
C6 |
S5 |
111.087 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
111.110 |
|
C1 |
C2 |
H14 |
111.110 |
|
C2 |
C1 |
H7 |
109.918 |
|
C2 |
C1 |
H11 |
110.568 |
|
C2 |
C1 |
H12 |
110.568 |
|
C3 |
C6 |
H8 |
109.964 |
|
C4 |
C6 |
H8 |
109.964 |
|
S5 |
C2 |
H13 |
108.585 |
|
S5 |
C2 |
H14 |
108.585 |
|
S5 |
C6 |
H8 |
101.343 |
|
C6 |
C3 |
H9 |
110.777 |
|
C6 |
C3 |
H15 |
109.873 |
|
C6 |
C3 |
H17 |
110.597 |
|
C6 |
C4 |
H10 |
110.777 |
|
C6 |
C4 |
H16 |
109.873 |
|
C6 |
C4 |
H18 |
110.597 |
|
H7 |
C1 |
H11 |
108.592 |
|
H7 |
C1 |
H12 |
108.592 |
|
H9 |
C3 |
H15 |
108.941 |
|
H9 |
C3 |
H17 |
108.711 |
|
H10 |
C4 |
H16 |
108.941 |
|
H10 |
C4 |
H18 |
108.711 |
|
H11 |
C1 |
H12 |
108.546 |
|
H13 |
C2 |
H14 |
109.928 |
|
H15 |
C3 |
H17 |
107.872 |
|
H16 |
C4 |
H18 |
107.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.