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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 C4H9SH (1-Butanethiol)
1A' CS
1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3915 |
-1.8412 |
0.0000 |
|
-0.9103 |
2.1208 |
0.0000 |
| C2 |
-0.2231 |
-0.9863 |
0.0000 |
|
-0.9673 |
0.2948 |
0.0000 |
| C3 |
0.0000 |
0.5225 |
0.0000 |
|
0.4539 |
-0.2588 |
0.0000 |
| C4 |
-1.3159 |
1.2997 |
0.0000 |
|
0.4773 |
-1.7868 |
0.0000 |
| C5 |
-1.0996 |
2.8113 |
0.0000 |
|
1.8975 |
-2.3477 |
0.0000 |
| H6 |
0.9045 |
-3.0946 |
0.0000 |
|
-2.2403 |
2.3186 |
0.0000 |
| H7 |
-0.7916 |
-1.2787 |
0.8866 |
|
-1.5029 |
-0.0544 |
0.8866 |
| H8 |
-0.7916 |
-1.2787 |
-0.8866 |
|
-1.5029 |
-0.0544 |
-0.8866 |
| H9 |
0.5915 |
0.8035 |
-0.8800 |
|
0.9910 |
0.1159 |
-0.8800 |
| H10 |
0.5915 |
0.8035 |
0.8800 |
|
0.9910 |
0.1159 |
0.8800 |
| H11 |
-1.9067 |
1.0117 |
0.8787 |
|
-0.0655 |
-2.1575 |
0.8787 |
| H12 |
-1.9067 |
1.0117 |
-0.8787 |
|
-0.0655 |
-2.1575 |
-0.8787 |
| H13 |
-2.0526 |
3.3486 |
0.0000 |
|
1.8923 |
-3.4417 |
0.0000 |
| H14 |
-0.5358 |
3.1251 |
0.8845 |
|
2.4494 |
-2.0133 |
0.8845 |
| H15 |
-0.5358 |
3.1251 |
-0.8845 |
|
2.4494 |
-2.0133 |
-0.8845 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8269 |
2.7429 |
4.1467 |
5.2774 |
1.3447 |
2.4225 |
2.4225 |
2.8998 |
2.8998 |
4.4486 |
4.4486 |
6.2286 |
5.4001 |
5.4001 |
| C2 |
1.8269 |
|
1.5252 |
2.5338 |
3.8975 |
2.3909 |
1.0931 |
1.0931 |
2.1544 |
2.1544 |
2.7567 |
2.7567 |
4.7052 |
4.2171 |
4.2171 |
| C3 |
2.7429 |
1.5252 |
|
1.5282 |
2.5393 |
3.7284 |
2.1580 |
2.1580 |
1.0970 |
1.0970 |
2.1557 |
2.1557 |
3.4929 |
2.8005 |
2.8005 |
| C4 |
4.1467 |
2.5338 |
1.5282 |
|
1.5270 |
4.9234 |
2.7765 |
2.7765 |
2.1584 |
2.1584 |
1.0973 |
1.0973 |
2.1774 |
2.1732 |
2.1732 |
| C5 |
5.2774 |
3.8975 |
2.5393 |
1.5270 |
| 6.2367 |
4.1963 |
4.1963 |
2.7687 |
2.7687 |
2.1591 |
2.1591 |
1.0940 |
1.0949 |
1.0949 |
| H6 |
1.3447 |
2.3909 |
3.7284 |
4.9234 |
6.2367 |
| 2.6383 |
2.6383 |
4.0085 |
4.0085 |
5.0534 |
5.0534 |
7.0894 |
6.4452 |
6.4452 |
| H7 |
2.4225 |
1.0931 |
2.1580 |
2.7765 |
4.1963 |
2.6383 |
| 1.7732 |
3.0610 |
2.4997 |
2.5474 |
3.0993 |
4.8773 |
4.4112 |
4.7535 |
| H8 |
2.4225 |
1.0931 |
2.1580 |
2.7765 |
4.1963 |
2.6383 |
1.7732 |
| 2.4997 |
3.0610 |
3.0993 |
2.5474 |
4.8773 |
4.7535 |
4.4112 |
| H9 |
2.8998 |
2.1544 |
1.0970 |
2.1584 |
2.7687 |
4.0085 |
3.0610 |
2.4997 |
| 1.7601 |
3.0623 |
2.5069 |
3.7740 |
3.1263 |
2.5808 |
| H10 |
2.8998 |
2.1544 |
1.0970 |
2.1584 |
2.7687 |
4.0085 |
2.4997 |
3.0610 |
1.7601 |
| 2.5069 |
3.0623 |
3.7740 |
2.5808 |
3.1263 |
| H11 |
4.4486 |
2.7567 |
2.1557 |
1.0973 |
2.1591 |
5.0534 |
2.5474 |
3.0993 |
3.0623 |
2.5069 |
| 1.7574 |
2.5009 |
2.5191 |
3.0748 |
| H12 |
4.4486 |
2.7567 |
2.1557 |
1.0973 |
2.1591 |
5.0534 |
3.0993 |
2.5474 |
2.5069 |
3.0623 |
1.7574 |
| 2.5009 |
3.0748 |
2.5191 |
| H13 |
6.2286 |
4.7052 |
3.4929 |
2.1774 |
1.0940 |
7.0894 |
4.8773 |
4.8773 |
3.7740 |
3.7740 |
2.5009 |
2.5009 |
| 1.7700 |
1.7700 |
| H14 |
5.4001 |
4.2171 |
2.8005 |
2.1732 |
1.0949 |
6.4452 |
4.4112 |
4.7535 |
3.1263 |
2.5808 |
2.5191 |
3.0748 |
1.7700 |
| 1.7690 |
| H15 |
5.4001 |
4.2171 |
2.8005 |
2.1732 |
1.0949 |
6.4452 |
4.7535 |
4.4112 |
2.5808 |
3.1263 |
3.0748 |
2.5191 |
1.7700 |
1.7690 |
|
Maximum atom distance is 7.0894Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.491 |
|
C2 |
C3 |
C4 |
112.159 |
|
C3 |
C4 |
C5 |
112.427 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.546 |
|
S1 |
C2 |
H8 |
109.546 |
|
C2 |
S1 |
H6 |
96.665 |
|
C2 |
C3 |
H9 |
109.409 |
|
C2 |
C3 |
H10 |
109.409 |
|
C3 |
C2 |
H7 |
109.916 |
|
C3 |
C2 |
H8 |
109.916 |
|
C3 |
C4 |
H11 |
109.280 |
|
C3 |
C4 |
H12 |
109.280 |
|
C4 |
C3 |
H9 |
109.511 |
|
C4 |
C3 |
H10 |
109.511 |
|
C4 |
C5 |
H13 |
111.276 |
|
C4 |
C5 |
H14 |
110.894 |
|
C4 |
C5 |
H15 |
110.894 |
|
C5 |
C4 |
H11 |
109.634 |
|
C5 |
C4 |
H12 |
109.634 |
|
H7 |
C2 |
H8 |
108.410 |
|
H9 |
C3 |
H10 |
106.689 |
|
H11 |
C4 |
H12 |
106.403 |
|
H13 |
C5 |
H14 |
107.927 |
|
H13 |
C5 |
H15 |
107.927 |
|
H14 |
C5 |
H15 |
107.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.