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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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0164 |
1.4457 |
0.1632 |
|
-1.0320 |
1.4341 |
0.1670 |
| H2 |
0.1323 |
2.0429 |
-0.0574 |
|
-0.1569 |
2.0410 |
-0.0621 |
| H3 |
1.1736 |
1.4687 |
1.2442 |
|
-1.1811 |
1.4583 |
1.2491 |
| H4 |
1.8734 |
1.9260 |
-0.3097 |
|
-1.8983 |
1.9029 |
-0.3006 |
| S5 |
-1.9038 |
0.0678 |
-0.1236 |
|
1.9018 |
0.0898 |
-0.1386 |
| H6 |
-2.7030 |
-0.8584 |
0.4249 |
|
2.7161 |
-0.8253 |
0.4062 |
| C7 |
2.1524 |
-0.7843 |
-0.0597 |
|
-2.1434 |
-0.8097 |
-0.0407 |
| H8 |
2.0794 |
-1.8026 |
-0.4436 |
|
-2.0613 |
-1.8282 |
-0.4223 |
| H9 |
3.0093 |
-0.3064 |
-0.5354 |
|
-3.0095 |
-0.3434 |
-0.5111 |
| H10 |
2.3555 |
-0.8413 |
1.0121 |
|
-2.3375 |
-0.8661 |
1.0328 |
| C11 |
-0.3105 |
-0.7143 |
0.3269 |
|
0.3214 |
-0.7097 |
0.3265 |
| H12 |
-0.3380 |
-1.7506 |
-0.0053 |
|
0.3586 |
-1.7465 |
-0.0030 |
| H13 |
-0.1993 |
-0.7011 |
1.4118 |
|
0.2185 |
-0.6946 |
1.4122 |
| C14 |
0.8715 |
0.0057 |
-0.3239 |
|
-0.8740 |
-0.0055 |
-0.3171 |
| H15 |
0.6984 |
0.0216 |
-1.4037 |
|
-0.7095 |
0.0093 |
-1.3982 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0894 |
1.0926 |
1.0904 |
3.2416 |
4.3830 |
2.5125 |
3.4712 |
2.7440 |
2.7829 |
2.5402 |
3.4755 |
2.7650 |
1.5270 |
2.1410 |
| H2 |
1.0894 |
| 1.7629 |
1.7631 |
2.8375 |
4.0853 |
3.4747 |
4.3276 |
3.7450 |
3.7955 |
2.8189 |
3.8229 |
3.1302 |
2.1835 |
2.4937 |
| H3 |
1.0926 |
1.7629 |
| 1.7645 |
3.6473 |
4.5950 |
2.7810 |
3.7908 |
3.1125 |
2.6052 |
2.7945 |
3.7696 |
2.5731 |
2.1657 |
3.0546 |
| H4 |
1.0904 |
1.7631 |
1.7645 |
| 4.2136 |
5.4070 |
2.7361 |
3.7367 |
2.5150 |
3.1045 |
3.4851 |
4.3012 |
3.7632 |
2.1660 |
2.4908 |
| S5 |
3.2416 |
2.8375 |
3.6473 |
4.2136 |
| 1.3407 |
4.1452 |
4.4120 |
4.9445 |
4.5009 |
1.8312 |
2.4025 |
2.4195 |
2.7832 |
2.9004 |
| H6 |
4.3830 |
4.0853 |
4.5950 |
5.4070 |
1.3407 |
| 4.8801 |
4.9514 |
5.8187 |
5.0925 |
2.3988 |
2.5640 |
2.6958 |
3.7529 |
3.9608 |
| C7 |
2.5125 |
3.4747 |
2.7810 |
2.7361 |
4.1452 |
4.8801 |
|
1.0907 |
1.0904 |
1.0924 |
2.4940 |
2.6719 |
2.7754 |
1.5279 |
2.1378 |
| H8 |
3.4712 |
4.3276 |
3.7908 |
3.7367 |
4.4120 |
4.9514 |
1.0907 |
| 1.7640 |
1.7662 |
2.7367 |
2.4574 |
3.1382 |
2.1779 |
2.4812 |
| H9 |
2.7440 |
3.7450 |
3.1125 |
2.5150 |
4.9445 |
5.8187 |
1.0904 |
1.7640 |
| 1.7631 |
3.4541 |
3.6839 |
3.7740 |
2.1708 |
2.4903 |
| H10 |
2.7829 |
3.7955 |
2.6052 |
3.1045 |
4.5009 |
5.0925 |
1.0924 |
1.7662 |
1.7631 |
| 2.7556 |
3.0195 |
2.5897 |
2.1691 |
3.0540 |
| C11 |
2.5402 |
2.8189 |
2.7945 |
3.4851 |
1.8312 |
2.3988 |
2.4940 |
2.7367 |
3.4541 |
2.7556 |
|
1.0886 |
1.0907 |
1.5294 |
2.1341 |
| H12 |
3.4755 |
3.8229 |
3.7696 |
4.3012 |
2.4025 |
2.5640 |
2.6719 |
2.4574 |
3.6839 |
3.0195 |
1.0886 |
| 1.7689 |
2.1562 |
2.4840 |
| H13 |
2.7650 |
3.1302 |
2.5731 |
3.7632 |
2.4195 |
2.6958 |
2.7754 |
3.1382 |
3.7740 |
2.5897 |
1.0907 |
1.7689 |
| 2.1585 |
3.0423 |
| C14 |
1.5270 |
2.1835 |
2.1657 |
2.1660 |
2.7832 |
3.7529 |
1.5279 |
2.1779 |
2.1708 |
2.1691 |
1.5294 |
2.1562 |
2.1585 |
|
1.0937 |
| H15 |
2.1410 |
2.4937 |
3.0546 |
2.4908 |
2.9004 |
3.9608 |
2.1378 |
2.4812 |
2.4903 |
3.0540 |
2.1341 |
2.4840 |
3.0423 |
1.0937 |
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Maximum atom distance is 5.8187Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
110.661 |
|
C1 |
C14 |
C11 |
112.428 |
|
S5 |
C11 |
C14 |
111.512 |
|
C7 |
C14 |
C11 |
109.323 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
108.434 |
|
H2 |
C1 |
H3 |
107.790 |
|
H2 |
C1 |
H4 |
107.965 |
|
H2 |
C1 |
C14 |
112.050 |
|
H3 |
C1 |
H4 |
107.865 |
|
H3 |
C1 |
C14 |
110.433 |
|
H4 |
C1 |
C14 |
110.587 |
|
S5 |
C11 |
H12 |
108.030 |
|
S5 |
C11 |
H13 |
109.159 |
|
H6 |
S5 |
C11 |
97.065 |
|
C7 |
C14 |
H15 |
108.118 |
|
H8 |
C7 |
H9 |
107.951 |
|
H8 |
C7 |
H10 |
108.002 |
|
H8 |
C7 |
C14 |
111.448 |
|
H9 |
C7 |
H10 |
107.749 |
|
H9 |
C7 |
C14 |
110.901 |
|
H10 |
C7 |
C14 |
110.647 |
|
C11 |
C14 |
H15 |
107.738 |
|
H12 |
C11 |
H13 |
108.523 |
|
H12 |
C11 |
C14 |
109.747 |
|
H13 |
C11 |
C14 |
109.804 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.