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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B1B95/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7947 |
-0.0157 |
-0.3258 |
|
-2.3601 |
1.5317 |
-0.0157 |
| C2 |
1.3122 |
0.0936 |
-0.6370 |
|
-0.8935 |
1.1530 |
0.0936 |
| C3 |
-1.7415 |
-1.2475 |
-0.4906 |
|
1.7784 |
-0.3329 |
-1.2475 |
| C4 |
-1.7422 |
1.2796 |
-0.3675 |
|
1.7244 |
-0.4435 |
1.2796 |
| S5 |
0.3659 |
-0.0531 |
0.9134 |
|
-0.7331 |
-0.6563 |
-0.0531 |
| C6 |
-1.3763 |
-0.0207 |
0.3314 |
|
1.0864 |
-0.9076 |
-0.0207 |
| H7 |
3.3866 |
0.0747 |
-1.2475 |
|
-2.4818 |
2.6204 |
0.0747 |
| H8 |
-1.9151 |
-0.0673 |
1.2911 |
|
1.1436 |
-2.0066 |
-0.0673 |
| H9 |
-1.5040 |
-2.1733 |
0.0486 |
|
1.3264 |
-0.7107 |
-2.1733 |
| H10 |
-1.4722 |
2.1506 |
0.2433 |
|
1.2115 |
-0.8712 |
2.1506 |
| H11 |
3.0326 |
-0.9822 |
0.1396 |
|
-2.7798 |
1.2202 |
-0.9822 |
| H12 |
3.1155 |
0.7786 |
0.3626 |
|
-2.9531 |
1.0571 |
0.7786 |
| H13 |
1.0928 |
1.0608 |
-1.1111 |
|
-0.4864 |
1.4806 |
1.0608 |
| H14 |
1.0068 |
-0.7044 |
-1.3290 |
|
-0.3127 |
1.6377 |
-0.7044 |
| H15 |
-2.8178 |
-1.2460 |
-0.7231 |
|
2.8461 |
-0.6019 |
-1.2460 |
| H16 |
-2.8247 |
1.3150 |
-0.5650 |
|
2.7822 |
-0.7467 |
1.3150 |
| H17 |
-1.2026 |
-1.2614 |
-1.4493 |
|
1.7208 |
0.7654 |
-1.2614 |
| H18 |
-1.2331 |
1.3690 |
-1.3384 |
|
1.6989 |
0.6525 |
1.3690 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5187 |
4.7033 |
4.7183 |
2.7269 |
4.2224 |
1.0992 |
4.9798 |
4.8243 |
4.8190 |
1.0988 |
1.0990 |
2.1615 |
2.1627 |
5.7594 |
5.7797 |
4.3350 |
4.3779 |
| C2 |
1.5187 |
| 3.3385 |
3.2877 |
1.8223 |
2.8599 |
2.1625 |
3.7628 |
3.6797 |
3.5720 |
2.1726 |
2.1726 |
1.0993 |
1.0995 |
4.3427 |
4.3141 |
2.9699 |
2.9322 |
| C3 |
4.7033 |
3.3385 |
| 2.5301 |
2.7998 |
1.5212 |
5.3497 |
2.1441 |
1.0973 |
3.4869 |
4.8228 |
5.3314 |
3.7076 |
2.9242 |
1.1011 |
2.7830 |
1.0999 |
2.7970 |
| C4 |
4.7183 |
3.2877 |
2.5301 |
| 2.8038 |
1.5210 |
5.3415 |
2.1436 |
3.4860 |
1.0976 |
5.3077 |
4.9378 |
2.9390 |
3.5239 |
2.7680 |
1.1009 |
2.8139 |
1.0999 |
| S5 |
2.7269 |
1.8223 |
2.7998 |
2.8038 |
| 1.8371 |
3.7163 |
2.3120 |
2.9563 |
2.9469 |
2.9280 |
2.9250 |
2.4224 |
2.4214 |
3.7732 |
3.7732 |
3.0826 |
3.1065 |
| C6 |
4.2224 |
2.8599 |
1.5212 |
1.5210 |
1.8371 |
| 5.0187 |
1.1015 |
2.1748 |
2.1752 |
4.5166 |
4.5625 |
3.0573 |
2.9838 |
2.1659 |
2.1646 |
2.1772 |
2.1772 |
| H7 |
1.0992 |
2.1625 |
5.3497 |
5.3415 |
3.7163 |
5.0187 |
| 5.8798 |
5.5364 |
5.4900 |
1.7794 |
1.7780 |
2.5006 |
2.5055 |
6.3650 |
6.3706 |
4.7841 |
4.7985 |
| H8 |
4.9798 |
3.7628 |
2.1441 |
2.1436 |
2.3120 |
1.1015 |
5.8798 |
| 2.4794 |
2.4926 |
5.1616 |
5.1850 |
4.0112 |
3.9759 |
2.5022 |
2.4866 |
3.0729 |
3.0728 |
| H9 |
4.8243 |
3.6797 |
1.0973 |
3.4860 |
2.9563 |
2.1748 |
5.5364 |
2.4794 |
| 4.3284 |
4.6913 |
5.4911 |
4.3067 |
3.2186 |
1.7836 |
3.7800 |
1.7793 |
3.8138 |
| H10 |
4.8190 |
3.5720 |
3.4869 |
1.0976 |
2.9469 |
2.1752 |
5.4900 |
2.4926 |
4.3284 |
| 5.4880 |
4.7900 |
3.0986 |
4.0949 |
3.7791 |
1.7835 |
3.8183 |
1.7804 |
| H11 |
1.0988 |
2.1726 |
4.8228 |
5.3077 |
2.9280 |
4.5166 |
1.7794 |
5.1616 |
4.6913 |
5.4880 |
| 1.7768 |
3.0824 |
2.5176 |
5.9195 |
6.3310 |
4.5321 |
5.0901 |
| H12 |
1.0990 |
2.1726 |
5.3314 |
4.9378 |
2.9250 |
4.5625 |
1.7780 |
5.1850 |
5.4911 |
4.7900 |
1.7768 |
| 2.5186 |
3.0834 |
6.3625 |
6.0361 |
5.1080 |
4.7067 |
| H13 |
2.1615 |
1.0993 |
3.7076 |
2.9390 |
2.4224 |
3.0573 |
2.5006 |
4.0112 |
4.3067 |
3.0986 |
3.0824 |
2.5186 |
| 1.7807 |
4.5568 |
3.9635 |
3.2827 |
2.3572 |
| H14 |
2.1627 |
1.0995 |
2.9242 |
3.5239 |
2.4214 |
2.9838 |
2.5055 |
3.9759 |
3.2186 |
4.0949 |
2.5176 |
3.0834 |
1.7807 |
| 3.9099 |
4.3979 |
2.2817 |
3.0522 |
| H15 |
5.7594 |
4.3427 |
1.1011 |
2.7680 |
3.7732 |
2.1659 |
6.3650 |
2.5022 |
1.7836 |
3.7791 |
5.9195 |
6.3625 |
4.5568 |
3.9099 |
| 2.5659 |
1.7709 |
3.1189 |
| H16 |
5.7797 |
4.3141 |
2.7830 |
1.1009 |
3.7732 |
2.1646 |
6.3706 |
2.4866 |
3.7800 |
1.7835 |
6.3310 |
6.0361 |
3.9635 |
4.3979 |
2.5659 |
| 3.1703 |
1.7704 |
| H17 |
4.3350 |
2.9699 |
1.0999 |
2.8139 |
3.0826 |
2.1772 |
4.7841 |
3.0729 |
1.7793 |
3.8183 |
4.5321 |
5.1080 |
3.2827 |
2.2817 |
1.7709 |
3.1703 |
| 2.6329 |
| H18 |
4.3779 |
2.9322 |
2.7970 |
1.0999 |
3.1065 |
2.1772 |
4.7985 |
3.0728 |
3.8138 |
1.7804 |
5.0901 |
4.7067 |
2.3572 |
3.0522 |
3.1189 |
1.7704 |
2.6329 |
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Maximum atom distance is 6.3706Å
between atoms H7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.074 |
|
C2 |
S5 |
C6 |
102.799 |
|
C3 |
C6 |
C4 |
112.545 |
|
C3 |
C6 |
S5 |
112.621 |
|
C4 |
C6 |
S5 |
112.880 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.280 |
|
C1 |
C2 |
H14 |
110.360 |
|
C2 |
C1 |
H7 |
110.365 |
|
C2 |
C1 |
H11 |
111.193 |
|
C2 |
C1 |
H12 |
111.184 |
|
C3 |
C6 |
H8 |
108.617 |
|
C4 |
C6 |
H8 |
108.593 |
|
S5 |
C2 |
H13 |
109.518 |
|
S5 |
C2 |
H14 |
109.435 |
|
S5 |
C6 |
H8 |
100.783 |
|
C6 |
C3 |
H9 |
111.278 |
|
C6 |
C3 |
H15 |
110.345 |
|
C6 |
C3 |
H17 |
111.320 |
|
C6 |
C4 |
H10 |
111.316 |
|
C6 |
C4 |
H16 |
110.269 |
|
C6 |
C4 |
H18 |
111.331 |
|
H7 |
C1 |
H11 |
108.113 |
|
H7 |
C1 |
H12 |
107.971 |
|
H9 |
C3 |
H15 |
108.447 |
|
H9 |
C3 |
H17 |
108.159 |
|
H10 |
C4 |
H16 |
108.435 |
|
H10 |
C4 |
H18 |
108.236 |
|
H11 |
C1 |
H12 |
107.888 |
|
H13 |
C2 |
H14 |
108.157 |
|
H15 |
C3 |
H17 |
107.146 |
|
H16 |
C4 |
H18 |
107.108 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.