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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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0923 |
0.3780 |
0.3753 |
|
-2.1102 |
0.3084 |
0.3367 |
| S2 |
0.8035 |
-0.6930 |
-0.3931 |
|
-0.7711 |
-0.7336 |
-0.3842 |
| C3 |
-0.7001 |
0.1172 |
0.3614 |
|
0.6899 |
0.1536 |
0.3673 |
| C4 |
-1.0474 |
1.5119 |
-0.2913 |
|
0.9938 |
1.5421 |
-0.3195 |
| C5 |
-1.9170 |
-0.8739 |
0.2246 |
|
1.9451 |
-0.7939 |
0.2745 |
| H6 |
3.0832 |
-0.0226 |
0.0820 |
|
-3.0810 |
-0.1375 |
0.0415 |
| H7 |
2.0365 |
1.4333 |
0.0323 |
|
-2.0893 |
1.3552 |
-0.0349 |
| H8 |
2.0334 |
0.3726 |
1.4850 |
|
-2.0671 |
0.3357 |
1.4467 |
| H9 |
-0.5068 |
0.2827 |
1.4485 |
|
0.4749 |
0.3415 |
1.4466 |
| H10 |
-0.2044 |
2.2234 |
-0.1808 |
|
0.1232 |
2.2238 |
-0.2402 |
| H11 |
-1.6973 |
-1.8374 |
0.7275 |
|
1.7546 |
-1.7509 |
0.8012 |
| H12 |
-1.2666 |
1.3951 |
-1.3717 |
|
1.2328 |
1.4040 |
-1.3933 |
| H13 |
-1.9384 |
1.9550 |
0.2004 |
|
1.8604 |
2.0320 |
0.1714 |
| H14 |
-2.8236 |
-0.4346 |
0.6887 |
|
2.8277 |
-0.3079 |
0.7381 |
| H15 |
-2.1388 |
-1.0788 |
-0.8425 |
|
2.1898 |
-1.0195 |
-0.7834 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8435 |
2.8045 |
3.4040 |
4.2028 |
1.1084 |
1.1110 |
1.1112 |
2.8135 |
2.9983 |
4.4037 |
3.9203 |
4.3317 |
4.9924 |
4.6376 |
| S2 |
1.8435 |
| 1.8672 |
2.8806 |
2.7956 |
2.4232 |
2.4945 |
2.4850 |
2.4618 |
3.0930 |
2.9697 |
3.0989 |
3.8577 |
3.7937 |
3.0013 |
| C3 |
2.8045 |
1.8672 |
|
1.5786 |
1.5754 |
3.7961 |
3.0544 |
2.9664 |
1.1165 |
2.2307 |
2.2246 |
2.2266 |
2.2219 |
2.2183 |
2.2248 |
| C4 |
3.4040 |
2.8806 |
1.5786 |
| 2.5913 |
4.4222 |
3.1019 |
3.7342 |
2.1978 |
1.1086 |
3.5607 |
1.1086 |
1.1100 |
2.8115 |
2.8648 |
| C5 |
4.2028 |
2.7956 |
1.5754 |
2.5913 |
| 5.0741 |
4.5815 |
4.3298 |
2.1964 |
3.5624 |
1.1088 |
2.8495 |
2.8291 |
1.1092 |
1.1090 |
| H6 |
1.1084 |
2.4232 |
3.7961 |
4.4222 |
5.0741 |
| 1.7937 |
1.7963 |
3.8533 |
3.9903 |
5.1539 |
4.8004 |
5.3983 |
5.9521 |
5.4074 |
| H7 |
1.1110 |
2.4945 |
3.0544 |
3.1019 |
4.5815 |
1.7937 |
| 1.7987 |
3.1301 |
2.3858 |
5.0122 |
3.5894 |
4.0126 |
5.2479 |
4.9507 |
| H8 |
1.1112 |
2.4850 |
2.9664 |
3.7342 |
4.3298 |
1.7963 |
1.7987 |
| 2.5420 |
3.3479 |
4.4018 |
4.4829 |
4.4642 |
4.9875 |
4.9931 |
| H9 |
2.8135 |
2.4618 |
1.1165 |
2.1978 |
2.1964 |
3.8533 |
3.1301 |
2.5420 |
| 2.5520 |
2.5361 |
3.1255 |
2.5306 |
2.5416 |
3.1251 |
| H10 |
2.9983 |
3.0930 |
2.2307 |
1.1086 |
3.5624 |
3.9903 |
2.3858 |
3.3479 |
2.5520 |
| 4.4209 |
1.7979 |
1.7956 |
3.8316 |
3.8839 |
| H11 |
4.4037 |
2.9697 |
2.2246 |
3.5607 |
1.1088 |
5.1539 |
5.0122 |
4.4018 |
2.5361 |
4.4209 |
| 3.8783 |
3.8364 |
1.7994 |
1.7987 |
| H12 |
3.9203 |
3.0989 |
2.2266 |
1.1086 |
2.8495 |
4.8004 |
3.5894 |
4.4829 |
3.1255 |
1.7979 |
3.8783 |
| 1.7990 |
3.1650 |
2.6761 |
| H13 |
4.3317 |
3.8577 |
2.2219 |
1.1100 |
2.8291 |
5.3983 |
4.0126 |
4.4642 |
2.5306 |
1.7956 |
3.8364 |
1.7990 |
| 2.5946 |
3.2143 |
| H14 |
4.9924 |
3.7937 |
2.2183 |
2.8115 |
1.1092 |
5.9521 |
5.2479 |
4.9875 |
2.5416 |
3.8316 |
1.7994 |
3.1650 |
2.5946 |
| 1.7968 |
| H15 |
4.6376 |
3.0013 |
2.2248 |
2.8648 |
1.1090 |
5.4074 |
4.9507 |
4.9931 |
3.1251 |
3.8839 |
1.7987 |
2.6761 |
3.2143 |
1.7968 |
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Maximum atom distance is 5.9521Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
C3 |
98.187 |
|
S2 |
C3 |
C4 |
113.169 |
|
S2 |
C3 |
C5 |
108.296 |
|
C4 |
C3 |
C5 |
110.489 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
107.739 |
|
S2 |
C1 |
H7 |
112.833 |
|
S2 |
C1 |
H8 |
112.108 |
|
S2 |
C3 |
H9 |
108.563 |
|
C3 |
C4 |
H10 |
111.013 |
|
C3 |
C4 |
H12 |
110.693 |
|
C3 |
C4 |
H13 |
110.249 |
|
C3 |
C5 |
H11 |
110.748 |
|
C3 |
C5 |
H14 |
110.235 |
|
C3 |
C5 |
H15 |
110.753 |
|
C4 |
C3 |
H9 |
108.042 |
|
C5 |
C3 |
H9 |
108.154 |
|
H6 |
C1 |
H7 |
107.844 |
|
H6 |
C1 |
H8 |
108.054 |
|
H7 |
C1 |
H8 |
108.078 |
|
H10 |
C4 |
H12 |
108.368 |
|
H10 |
C4 |
H13 |
108.064 |
|
H11 |
C5 |
H14 |
108.438 |
|
H11 |
C5 |
H15 |
108.392 |
|
H12 |
C4 |
H13 |
108.363 |
|
H14 |
C5 |
H15 |
108.193 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.