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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 (1-Propanethiol, 2,2-dimethyl-)
1910171554
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7914 |
0.0047 |
0.0028 |
|
-0.7912 |
0.0150 |
0.0033 |
| C2 |
2.0069 |
-0.9078 |
-0.1950 |
|
-2.0187 |
-0.8790 |
-0.2048 |
| H3 |
2.9332 |
-0.3358 |
-0.0977 |
|
-2.9374 |
-0.2962 |
-0.1002 |
| S4 |
-2.0202 |
0.0752 |
-0.0046 |
|
2.0210 |
0.0488 |
-0.0048 |
| H5 |
-2.8321 |
-0.9944 |
0.0529 |
|
2.8189 |
-1.0320 |
0.0396 |
| C6 |
-0.4571 |
-0.8784 |
-0.1397 |
|
0.4455 |
-0.8825 |
-0.1503 |
| C7 |
0.8055 |
1.0992 |
-1.0673 |
|
-0.7914 |
1.1223 |
-1.0538 |
| C8 |
0.8554 |
0.6325 |
1.3971 |
|
-0.8466 |
0.6270 |
1.4049 |
| H9 |
-0.4406 |
-1.3759 |
-1.1115 |
|
0.4222 |
-1.3682 |
-1.1279 |
| H10 |
-0.4520 |
-1.6388 |
0.6435 |
|
0.4307 |
-1.6521 |
0.6238 |
| H11 |
1.7306 |
1.6782 |
-1.0062 |
|
-1.7088 |
1.7126 |
-0.9853 |
| H12 |
1.7689 |
1.2226 |
1.5068 |
|
-1.7522 |
1.2277 |
1.5220 |
| H13 |
-0.0300 |
1.7930 |
-0.9491 |
|
0.0532 |
1.8036 |
-0.9277 |
| H14 |
0.0034 |
1.2892 |
1.5822 |
|
0.0140 |
1.2702 |
1.5974 |
| H15 |
0.7419 |
0.6697 |
-2.0708 |
|
-0.7337 |
0.7039 |
-2.0624 |
| H16 |
0.8575 |
-0.1377 |
2.1735 |
|
-0.8585 |
-0.1522 |
2.1722 |
| H17 |
2.0284 |
-1.7077 |
0.5504 |
|
-2.0505 |
-1.6874 |
0.5311 |
| H18 |
2.0008 |
-1.3684 |
-1.1868 |
|
-2.0189 |
-1.3278 |
-1.2019 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
S4 |
H5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5328 |
2.1711 |
2.8124 |
3.7591 |
1.5358 |
1.5308 |
1.5304 |
2.1600 |
2.1581 |
2.1681 |
2.1681 |
2.1860 |
2.1829 |
2.1782 |
2.1764 |
2.1823 |
2.1824 |
| C2 |
1.5328 |
|
1.0930 |
4.1497 |
4.8462 |
2.4648 |
2.4965 |
2.4967 |
2.6551 |
2.6989 |
2.7243 |
2.7370 |
3.4658 |
3.4640 |
2.7582 |
2.7430 |
1.0936 |
1.0935 |
| H3 |
2.1711 |
1.0930 |
| 4.9713 |
5.8048 |
3.4337 |
2.7435 |
2.7367 |
3.6732 |
3.7023 |
2.5155 |
2.5216 |
3.7466 |
3.7479 |
3.1155 |
3.0833 |
1.7666 |
1.7668 |
| S4 |
2.8124 |
4.1497 |
4.9713 |
| 1.3442 |
1.8360 |
3.1878 |
3.2472 |
2.4137 |
2.4119 |
4.2001 |
4.2377 |
2.7935 |
2.8437 |
3.5002 |
3.6153 |
4.4585 |
4.4328 |
| H5 |
3.7591 |
4.8462 |
5.8048 |
1.3442 |
| 2.3857 |
4.3440 |
4.2487 |
2.6871 |
2.5356 |
5.3929 |
5.3102 |
4.0774 |
3.9489 |
4.4780 |
4.3410 |
4.9378 |
5.0034 |
| C6 |
1.5358 |
2.4648 |
3.4337 |
1.8360 |
2.3857 |
| 2.5230 |
2.5233 |
1.0919 |
1.0916 |
3.4746 |
3.4756 |
2.8238 |
2.8062 |
2.7501 |
2.7618 |
2.7096 |
2.7161 |
| C7 |
1.5308 |
2.4965 |
2.7435 |
3.1878 |
4.3440 |
2.5230 |
| 2.5087 |
2.7715 |
3.4648 |
1.0930 |
2.7512 |
1.0924 |
2.7747 |
1.0934 |
3.4693 |
3.4629 |
2.7444 |
| C8 |
1.5304 |
2.4967 |
2.7367 |
3.2472 |
4.2487 |
2.5233 |
2.5087 |
| 3.4650 |
2.7269 |
2.7632 |
1.0930 |
2.7631 |
1.0915 |
3.4700 |
1.0936 |
2.7513 |
3.4629 |
| H9 |
2.1600 |
2.6551 |
3.6732 |
2.4137 |
2.6871 |
1.0919 |
2.7715 |
3.4650 |
| 1.7746 |
3.7487 |
4.2999 |
3.1995 |
3.8151 |
2.5501 |
3.7429 |
2.9947 |
2.4426 |
| H10 |
2.1581 |
2.6989 |
3.7023 |
2.4119 |
2.5356 |
1.0916 |
3.4648 |
2.7269 |
1.7746 |
| 4.2997 |
3.7236 |
3.8068 |
3.1083 |
3.7579 |
2.5118 |
2.4831 |
3.0723 |
| H11 |
2.1681 |
2.7243 |
2.5155 |
4.2001 |
5.3929 |
3.4746 |
1.0930 |
2.7632 |
3.7487 |
4.2997 |
| 2.5542 |
1.7652 |
3.1359 |
1.7687 |
3.7643 |
3.7384 |
3.0639 |
| H12 |
2.1681 |
2.7370 |
2.5216 |
4.2377 |
5.3102 |
3.4756 |
2.7512 |
1.0930 |
4.2999 |
3.7236 |
2.5542 |
| 3.0972 |
1.7684 |
3.7629 |
1.7679 |
3.0933 |
3.7446 |
| H13 |
2.1860 |
3.4658 |
3.7466 |
2.7935 |
4.0774 |
2.8238 |
1.0924 |
2.7631 |
3.1995 |
3.8068 |
1.7652 |
3.0972 |
| 2.5811 |
1.7652 |
3.7770 |
4.3290 |
3.7649 |
| H14 |
2.1829 |
3.4640 |
3.7479 |
2.8437 |
3.9489 |
2.8062 |
2.7747 |
1.0915 |
3.8151 |
3.1083 |
3.1359 |
1.7684 |
2.5811 |
| 3.7780 |
1.7650 |
3.7612 |
4.3265 |
| H15 |
2.1782 |
2.7582 |
3.1155 |
3.5002 |
4.4780 |
2.7501 |
1.0934 |
3.4700 |
2.5501 |
3.7579 |
1.7687 |
3.7629 |
1.7652 |
3.7780 |
| 4.3220 |
3.7654 |
2.5534 |
| H16 |
2.1764 |
2.7430 |
3.0833 |
3.6153 |
4.3410 |
2.7618 |
3.4693 |
1.0936 |
3.7429 |
2.5118 |
3.7643 |
1.7679 |
3.7770 |
1.7650 |
4.3220 |
| 2.5438 |
3.7568 |
| H17 |
2.1823 |
1.0936 |
1.7666 |
4.4585 |
4.9378 |
2.7096 |
3.4629 |
2.7513 |
2.9947 |
2.4831 |
3.7384 |
3.0933 |
4.3290 |
3.7612 |
3.7654 |
2.5438 |
| 1.7702 |
| H18 |
2.1824 |
1.0935 |
1.7668 |
4.4328 |
5.0034 |
2.7161 |
2.7444 |
3.4629 |
2.4426 |
3.0723 |
3.0639 |
3.7446 |
3.7649 |
4.3265 |
2.5534 |
3.7568 |
1.7702 |
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Maximum atom distance is 5.8048Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
S4 |
112.743 |
|
C2 |
C1 |
C6 |
106.882 |
|
C2 |
C1 |
C7 |
109.153 |
|
C2 |
C1 |
C8 |
109.186 |
|
C6 |
C1 |
C7 |
110.717 |
|
C6 |
C1 |
C8 |
110.757 |
|
C7 |
C1 |
C8 |
110.070 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H3 |
110.431 |
|
C1 |
C2 |
H17 |
111.289 |
|
C1 |
C2 |
H18 |
111.306 |
|
C1 |
C6 |
H9 |
109.411 |
|
C1 |
C6 |
H10 |
109.279 |
|
C1 |
C7 |
H11 |
110.330 |
|
C1 |
C7 |
H13 |
111.797 |
|
C1 |
C7 |
H15 |
111.109 |
|
C1 |
C8 |
H12 |
110.355 |
|
C1 |
C8 |
H14 |
111.631 |
|
C1 |
C8 |
H16 |
110.976 |
|
H3 |
C2 |
H17 |
107.783 |
|
H3 |
C2 |
H18 |
107.815 |
|
S4 |
C6 |
H9 |
108.357 |
|
S4 |
C6 |
H10 |
108.240 |
|
H5 |
S4 |
C6 |
95.976 |
|
H9 |
C6 |
H10 |
108.727 |
|
H11 |
C7 |
H13 |
107.749 |
|
H11 |
C7 |
H15 |
107.981 |
|
H12 |
C8 |
H14 |
108.096 |
|
H12 |
C8 |
H16 |
107.899 |
|
H13 |
C7 |
H15 |
107.718 |
|
H14 |
C8 |
H16 |
107.745 |
|
H17 |
C2 |
H18 |
108.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.