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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
MP2/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8759 |
-0.0008 |
-0.1017 |
|
-2.6349 |
1.1569 |
-0.0008 |
| C2 |
1.3723 |
0.0016 |
-0.4609 |
|
-1.1049 |
0.9353 |
0.0016 |
| C3 |
-1.6878 |
-1.2785 |
-0.3087 |
|
1.6825 |
-0.3367 |
-1.2785 |
| C4 |
-1.6874 |
1.2787 |
-0.3074 |
|
1.6816 |
-0.3377 |
1.2787 |
| S5 |
0.4044 |
-0.0009 |
1.0965 |
|
-0.7808 |
-0.8695 |
-0.0009 |
| C6 |
-1.3320 |
-0.0004 |
0.4831 |
|
1.0593 |
-0.9410 |
-0.0004 |
| H7 |
3.4808 |
0.0011 |
-1.0267 |
|
-2.8552 |
2.2400 |
0.0011 |
| H8 |
-1.9087 |
-0.0007 |
1.4275 |
|
1.2463 |
-2.0317 |
-0.0007 |
| H9 |
-1.4414 |
-2.1831 |
0.2728 |
|
1.2386 |
-0.7860 |
-2.1831 |
| H10 |
-1.4405 |
2.1826 |
0.2750 |
|
1.2370 |
-0.7877 |
2.1826 |
| H11 |
3.1387 |
-0.8979 |
0.4852 |
|
-3.0959 |
0.7087 |
-0.8979 |
| H12 |
3.1406 |
0.8926 |
0.4899 |
|
-3.0994 |
0.7050 |
0.8926 |
| H13 |
1.1319 |
0.9011 |
-1.0539 |
|
-0.6625 |
1.3975 |
0.9011 |
| H14 |
1.1300 |
-0.8947 |
-1.0579 |
|
-0.6593 |
1.4005 |
-0.8947 |
| H15 |
-2.7704 |
-1.2875 |
-0.5386 |
|
2.7734 |
-0.5230 |
-1.2875 |
| H16 |
-2.7699 |
1.2880 |
-0.5371 |
|
2.7724 |
-0.5242 |
1.2880 |
| H17 |
-1.1409 |
-1.3170 |
-1.2670 |
|
1.5283 |
0.7559 |
-1.3170 |
| H18 |
-1.1404 |
1.3181 |
-1.2658 |
|
1.5274 |
0.7550 |
1.3181 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5460 |
4.7438 |
4.7438 |
2.7467 |
4.2484 |
1.1053 |
5.0231 |
4.8520 |
4.8519 |
1.1037 |
1.1037 |
2.1821 |
2.1821 |
5.8075 |
5.8074 |
4.3847 |
4.3847 |
| C2 |
1.5460 |
| 3.3206 |
3.3191 |
1.8337 |
2.8643 |
2.1831 |
3.7857 |
3.6370 |
3.6346 |
2.1965 |
2.1965 |
1.1038 |
1.1038 |
4.3393 |
4.3380 |
2.9504 |
2.9486 |
| C3 |
4.7438 |
3.3206 |
| 2.5572 |
2.8256 |
1.5450 |
5.3728 |
2.1670 |
1.1033 |
3.5186 |
4.9062 |
5.3539 |
3.6410 |
2.9409 |
1.1067 |
2.7946 |
1.1041 |
2.8209 |
| C4 |
4.7438 |
3.3191 |
2.5572 |
| 2.8256 |
1.5451 |
5.3721 |
2.1669 |
3.5187 |
1.1033 |
5.3533 |
4.9086 |
2.9408 |
3.6366 |
2.7949 |
1.1066 |
2.8208 |
1.1042 |
| S5 |
2.7467 |
1.8337 |
2.8256 |
2.8256 |
| 1.8415 |
3.7380 |
2.3366 |
2.9744 |
2.9742 |
2.9420 |
2.9416 |
2.4427 |
2.4427 |
3.7957 |
3.7955 |
3.1155 |
3.1155 |
| C6 |
4.2484 |
2.8643 |
1.5450 |
1.5451 |
1.8415 |
| 5.0440 |
1.1066 |
2.1955 |
2.1956 |
4.5599 |
4.5608 |
3.0407 |
3.0390 |
2.1839 |
2.1837 |
2.1984 |
2.1986 |
| H7 |
1.1053 |
2.1831 |
5.3728 |
5.3721 |
3.7380 |
5.0440 |
| 5.9220 |
5.5395 |
5.5383 |
1.7920 |
1.7919 |
2.5155 |
2.5158 |
6.4012 |
6.4005 |
4.8119 |
4.8111 |
| H8 |
5.0231 |
3.7857 |
2.1670 |
2.1669 |
2.3366 |
1.1066 |
5.9220 |
| 2.5129 |
2.5128 |
5.2125 |
5.2127 |
4.0269 |
4.0262 |
2.5028 |
2.5024 |
3.0956 |
3.0957 |
| H9 |
4.8520 |
3.6370 |
1.1033 |
3.5187 |
2.9744 |
2.1955 |
5.5395 |
2.5129 |
| 4.3657 |
4.7617 |
5.5228 |
4.2301 |
3.1690 |
1.7963 |
3.8039 |
1.7920 |
3.8361 |
| H10 |
4.8519 |
3.6346 |
3.5186 |
1.1033 |
2.9742 |
2.1956 |
5.5383 |
2.5128 |
4.3657 |
| 5.5230 |
4.7641 |
3.1663 |
4.2254 |
3.8042 |
1.7964 |
3.8360 |
1.7921 |
| H11 |
1.1037 |
2.1965 |
4.9062 |
5.3533 |
2.9420 |
4.5599 |
1.7920 |
5.2125 |
4.7617 |
5.5230 |
| 1.7905 |
3.1036 |
2.5330 |
6.0098 |
6.3824 |
4.6434 |
5.1271 |
| H12 |
1.1037 |
2.1965 |
5.3539 |
4.9086 |
2.9416 |
4.5608 |
1.7919 |
5.2127 |
5.5228 |
4.7641 |
1.7905 |
| 2.5334 |
3.1036 |
6.3835 |
6.0120 |
5.1284 |
4.6465 |
| H13 |
2.1821 |
1.1038 |
3.6410 |
2.9408 |
2.4427 |
3.0407 |
2.5155 |
4.0269 |
4.2301 |
3.1663 |
3.1036 |
2.5334 |
| 1.7958 |
4.5037 |
3.9549 |
3.1829 |
2.3200 |
| H14 |
2.1821 |
1.1038 |
2.9409 |
3.6366 |
2.4427 |
3.0390 |
2.5158 |
4.0262 |
3.1690 |
4.2254 |
2.5330 |
3.1036 |
1.7958 |
| 3.9543 |
4.4994 |
2.3193 |
3.1771 |
| H15 |
5.8075 |
4.3393 |
1.1067 |
2.7949 |
3.7957 |
2.1839 |
6.4012 |
2.5028 |
1.7963 |
3.8042 |
6.0098 |
6.3835 |
4.5037 |
3.9543 |
| 2.5755 |
1.7851 |
3.1582 |
| H16 |
5.8074 |
4.3380 |
2.7946 |
1.1066 |
3.7955 |
2.1837 |
6.4005 |
2.5024 |
3.8039 |
1.7964 |
6.3824 |
6.0120 |
3.9549 |
4.4994 |
2.5755 |
| 3.1579 |
1.7853 |
| H17 |
4.3847 |
2.9504 |
1.1041 |
2.8208 |
3.1155 |
2.1984 |
4.8119 |
3.0956 |
1.7920 |
3.8360 |
4.6434 |
5.1284 |
3.1829 |
2.3193 |
1.7851 |
3.1579 |
| 2.6351 |
| H18 |
4.3847 |
2.9486 |
2.8209 |
1.1042 |
3.1155 |
2.1986 |
4.8111 |
3.0957 |
3.8361 |
1.7921 |
5.1271 |
4.6465 |
2.3200 |
3.1771 |
3.1582 |
1.7853 |
2.6351 |
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Maximum atom distance is 6.4012Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.422 |
|
C2 |
S5 |
C6 |
102.404 |
|
C3 |
C6 |
C4 |
111.693 |
|
C3 |
C6 |
S5 |
112.808 |
|
C4 |
C6 |
S5 |
112.803 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.752 |
|
C1 |
C2 |
H14 |
109.748 |
|
C2 |
C1 |
H7 |
109.738 |
|
C2 |
C1 |
H11 |
110.880 |
|
C2 |
C1 |
H12 |
110.884 |
|
C3 |
C6 |
H8 |
108.490 |
|
C4 |
C6 |
H8 |
108.479 |
|
S5 |
C2 |
H13 |
110.025 |
|
S5 |
C2 |
H14 |
110.019 |
|
S5 |
C6 |
H8 |
101.955 |
|
C6 |
C3 |
H9 |
110.899 |
|
C6 |
C3 |
H15 |
109.784 |
|
C6 |
C3 |
H17 |
111.076 |
|
C6 |
C4 |
H10 |
110.897 |
|
C6 |
C4 |
H16 |
109.767 |
|
C6 |
C4 |
H18 |
111.077 |
|
H7 |
C1 |
H11 |
108.429 |
|
H7 |
C1 |
H12 |
108.423 |
|
H9 |
C3 |
H15 |
108.745 |
|
H9 |
C3 |
H17 |
108.553 |
|
H10 |
C4 |
H16 |
108.758 |
|
H10 |
C4 |
H18 |
108.548 |
|
H11 |
C1 |
H12 |
108.412 |
|
H13 |
C2 |
H14 |
108.867 |
|
H15 |
C3 |
H17 |
107.695 |
|
H16 |
C4 |
H18 |
107.704 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.