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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 CH3CH(SH)CH2CH3 (2-Butanethiol)
1A C1
1910171554
InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 INChIKey=LOCHFZBWPCLPAN-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.9608 |
-1.2124 |
-0.0048 |
|
1.0990 |
-1.0886 |
0.0102 |
H2 |
1.1800 |
-0.9841 |
1.3050 |
|
1.2764 |
-0.8306 |
1.3208 |
C3 |
1.2208 |
1.5540 |
-0.0142 |
|
1.0260 |
1.6890 |
-0.0106 |
H4 |
1.4117 |
1.5895 |
1.0640 |
|
1.2007 |
1.7513 |
1.0691 |
H5 |
0.8073 |
2.5229 |
-0.3161 |
|
0.5025 |
2.6002 |
-0.3212 |
C6 |
0.2380 |
0.4350 |
-0.3498 |
|
0.1876 |
0.4590 |
-0.3498 |
H7 |
0.0807 |
0.4095 |
-1.4344 |
|
0.0452 |
0.4107 |
-1.4356 |
C8 |
-1.1130 |
0.6441 |
0.3371 |
|
-1.1853 |
0.5074 |
0.3235 |
H9 |
-1.4297 |
1.6763 |
0.1369 |
|
-1.6214 |
1.4935 |
0.1152 |
H10 |
-0.9729 |
0.5669 |
1.4231 |
|
-1.0477 |
0.4518 |
1.4111 |
C11 |
-2.2063 |
-0.3179 |
-0.1178 |
|
-2.1511 |
-0.5804 |
-0.1367 |
H12 |
-2.3749 |
-0.2310 |
-1.1967 |
|
-2.3183 |
-0.5184 |
-1.2175 |
H13 |
-1.9360 |
-1.3543 |
0.0997 |
|
-1.7609 |
-1.5760 |
0.0885 |
H14 |
-3.1500 |
-0.0937 |
0.3893 |
|
-3.1198 |
-0.4688 |
0.3604 |
H15 |
2.1748 |
1.4050 |
-0.5257 |
|
1.9960 |
1.6533 |
-0.5124 |
Atom - Atom Distances (Å)
|
S1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
H15 |
S1 |
| 1.3475 |
2.7786 |
3.0326 |
3.7514 |
1.8318 |
2.3342 |
2.8042 |
3.7522 |
2.9906 |
3.2929 |
3.6756 |
2.9022 |
4.2784 |
2.9318 |
H2 |
1.3475 |
| 2.8607 |
2.5952 |
3.8815 |
2.3748 |
3.2641 |
2.9741 |
3.9054 |
2.6560 |
3.7330 |
4.4117 |
3.3615 |
4.5144 |
3.1699 |
C3 |
2.7786 |
2.8607 |
|
1.0956 |
1.0958 |
1.5267 |
2.1509 |
2.5294 |
2.6575 |
2.8022 |
3.9064 |
4.1849 |
4.2938 |
4.6884 |
1.0927 |
H4 |
3.0326 |
2.5952 |
1.0956 |
| 1.7723 |
2.1701 |
3.0669 |
2.7921 |
2.9900 |
2.6193 |
4.2573 |
4.7711 |
4.5610 |
4.9089 |
1.7730 |
H5 |
3.7514 |
3.8815 |
1.0958 |
1.7723 |
| 2.1644 |
2.4990 |
2.7648 |
2.4344 |
3.1654 |
4.1463 |
4.2995 |
4.7678 |
4.7963 |
1.7786 |
C6 |
1.8318 |
2.3748 |
1.5267 |
2.1701 |
2.1644 |
|
1.0962 |
1.5299 |
2.1351 |
2.1510 |
2.5682 |
2.8263 |
2.8513 |
3.5077 |
2.1732 |
H7 |
2.3342 |
3.2641 |
2.1509 |
3.0669 |
2.4990 |
1.0962 |
| 2.1490 |
2.5209 |
3.0496 |
2.7374 |
2.5489 |
3.0874 |
3.7438 |
2.4903 |
C8 |
2.8042 |
2.9741 |
2.5294 |
2.7921 |
2.7648 |
1.5299 |
2.1490 |
|
1.0981 |
1.0977 |
1.5257 |
2.1704 |
2.1742 |
2.1671 |
3.4832 |
H9 |
3.7522 |
3.9054 |
2.6575 |
2.9900 |
2.4344 |
2.1351 |
2.5209 |
1.0981 |
| 1.7589 |
2.1552 |
2.5119 |
3.0728 |
2.4811 |
3.6748 |
H10 |
2.9906 |
2.6560 |
2.8022 |
2.6193 |
3.1654 |
2.1510 |
3.0496 |
1.0977 |
1.7589 |
| 2.1630 |
3.0766 |
2.5239 |
2.4989 |
3.7958 |
C11 |
3.2929 |
3.7330 |
3.9064 |
4.2573 |
4.1463 |
2.5682 |
2.7374 |
1.5257 |
2.1552 |
2.1630 |
|
1.0955 |
1.0929 |
1.0945 |
4.7253 |
H12 |
3.6756 |
4.4117 |
4.1849 |
4.7711 |
4.2995 |
2.8263 |
2.5489 |
2.1704 |
2.5119 |
3.0766 |
1.0955 |
| 1.7706 |
1.7706 |
4.8812 |
H13 |
2.9022 |
3.3615 |
4.2938 |
4.5610 |
4.7678 |
2.8513 |
3.0874 |
2.1742 |
3.0728 |
2.5239 |
1.0929 |
1.7706 |
| 1.7739 |
4.9903 |
H14 |
4.2784 |
4.5144 |
4.6884 |
4.9089 |
4.7963 |
3.5077 |
3.7438 |
2.1671 |
2.4811 |
2.4989 |
1.0945 |
1.7706 |
1.7739 |
| 5.6068 |
H15 |
2.9318 |
3.1699 |
1.0927 |
1.7730 |
1.7786 |
2.1732 |
2.4903 |
3.4832 |
3.6748 |
3.7958 |
4.7253 |
4.8812 |
4.9903 |
5.6068 |
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Maximum atom distance is 5.6068Å
between atoms H14 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C6 |
C3 |
111.332 |
|
S1 |
C6 |
C8 |
112.751 |
C3 |
C6 |
C8 |
111.690 |
|
C6 |
C8 |
C11 |
114.380 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C6 |
H7 |
102.827 |
|
H2 |
S1 |
C6 |
95.445 |
C3 |
C6 |
H7 |
109.083 |
|
H4 |
C3 |
H5 |
107.951 |
H4 |
C3 |
C6 |
110.628 |
|
H4 |
C3 |
H15 |
108.239 |
H5 |
C3 |
C6 |
110.159 |
|
H5 |
C3 |
H15 |
108.728 |
C6 |
C3 |
H15 |
111.049 |
|
C6 |
C8 |
H9 |
107.531 |
C6 |
C8 |
H10 |
108.781 |
|
H7 |
C6 |
C8 |
108.708 |
C8 |
C11 |
H12 |
110.723 |
|
C8 |
C11 |
H13 |
111.182 |
C8 |
C11 |
H14 |
110.521 |
|
H9 |
C8 |
H10 |
106.452 |
H9 |
C8 |
C11 |
109.370 |
|
H10 |
C8 |
C11 |
110.004 |
H12 |
C11 |
H13 |
108.019 |
|
H12 |
C11 |
H14 |
107.900 |
H13 |
C11 |
H14 |
108.383 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.