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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H12S (Propane, 2-(ethylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.7917 |
-0.0128 |
-0.3391 |
|
2.6756 |
-0.8657 |
-0.0128 |
| C2 |
-1.2983 |
0.1537 |
-0.6276 |
|
1.4418 |
0.0238 |
0.1537 |
| C3 |
1.7229 |
1.3058 |
-0.3104 |
|
-1.4328 |
1.0058 |
1.3058 |
| C4 |
1.7479 |
-1.2200 |
-0.5601 |
|
-1.3506 |
1.2429 |
-1.2200 |
| S5 |
-0.3674 |
-0.1139 |
0.9216 |
|
-0.0540 |
-0.9906 |
-0.1139 |
| C6 |
1.3754 |
-0.0369 |
0.3370 |
|
-1.3897 |
0.2723 |
-0.0369 |
| H7 |
-3.3790 |
0.1582 |
-1.2565 |
|
3.5942 |
-0.2801 |
0.1582 |
| H8 |
1.9347 |
-0.1253 |
1.2873 |
|
-2.2966 |
-0.3549 |
-0.1253 |
| H9 |
1.4529 |
2.1467 |
0.3479 |
|
-1.4646 |
0.2950 |
2.1467 |
| H10 |
1.5179 |
-2.1783 |
-0.0687 |
|
-1.3485 |
0.7003 |
-2.1783 |
| H11 |
-3.1269 |
0.7086 |
0.4241 |
|
2.6590 |
-1.6991 |
0.7086 |
| H12 |
-3.0094 |
-1.0283 |
0.0295 |
|
2.7182 |
-1.2917 |
-1.0283 |
| H13 |
-0.9765 |
-0.5769 |
-1.3892 |
|
1.4699 |
0.8501 |
-0.5769 |
| H14 |
-1.0993 |
1.1670 |
-1.0157 |
|
1.4244 |
0.4596 |
1.1670 |
| H15 |
2.8059 |
1.3556 |
-0.5210 |
|
-2.3271 |
1.6521 |
1.3556 |
| H16 |
2.8271 |
-1.1933 |
-0.7951 |
|
-2.2311 |
1.9097 |
-1.1933 |
| H17 |
1.1931 |
1.4308 |
-1.2700 |
|
-0.5488 |
1.6538 |
1.4308 |
| H18 |
1.1999 |
-1.1806 |
-1.5169 |
|
-0.4512 |
1.8808 |
-1.1806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5301 |
4.7032 |
4.7026 |
2.7344 |
4.2217 |
1.1027 |
4.9996 |
4.8117 |
4.8307 |
1.1024 |
1.1020 |
2.1716 |
2.1712 |
5.7653 |
5.7595 |
4.3392 |
4.3225 |
| C2 |
1.5301 |
| 3.2489 |
3.3424 |
1.8271 |
2.8488 |
2.1737 |
3.7679 |
3.5345 |
3.6989 |
2.1812 |
2.1810 |
1.1034 |
1.1032 |
4.2779 |
4.3429 |
2.8723 |
2.9686 |
| C3 |
4.7032 |
3.2489 |
| 2.5382 |
2.8111 |
1.5305 |
5.3143 |
2.1553 |
1.1016 |
3.4985 |
4.9413 |
5.2875 |
3.4633 |
2.9123 |
1.1045 |
2.7748 |
1.1033 |
2.8127 |
| C4 |
4.7026 |
3.3424 |
2.5382 |
| 2.8095 |
1.5308 |
5.3544 |
2.1555 |
3.4995 |
1.1013 |
5.3341 |
4.7976 |
2.9195 |
3.7433 |
2.7847 |
1.1047 |
2.7997 |
1.1033 |
| S5 |
2.7344 |
1.8271 |
2.8111 |
2.8095 |
| 1.8399 |
3.7267 |
2.3310 |
2.9586 |
2.9659 |
2.9221 |
2.9346 |
2.4341 |
2.4351 |
3.7829 |
3.7837 |
3.1023 |
3.0888 |
| C6 |
4.2217 |
2.8488 |
1.5305 |
1.5308 |
1.8399 |
| 5.0182 |
1.1062 |
2.1850 |
2.1842 |
4.5645 |
4.5060 |
2.9670 |
3.0665 |
2.1729 |
2.1740 |
2.1840 |
2.1854 |
| H7 |
1.1027 |
2.1737 |
5.3143 |
5.3544 |
3.7267 |
5.0182 |
| 5.8980 |
5.4659 |
5.5543 |
1.7864 |
1.7884 |
2.5160 |
2.5046 |
6.3426 |
6.3683 |
4.7459 |
4.7778 |
| H8 |
4.9996 |
3.7679 |
2.1553 |
2.1555 |
2.3310 |
1.1062 |
5.8980 |
| 2.5053 |
2.4955 |
5.2019 |
5.1808 |
3.9803 |
4.0223 |
2.4944 |
2.5046 |
3.0840 |
3.0850 |
| H9 |
4.8117 |
3.5345 |
1.1016 |
3.4995 |
2.9586 |
2.1850 |
5.4659 |
2.5053 |
| 4.3456 |
4.8009 |
5.4858 |
4.0420 |
3.0550 |
1.7921 |
3.7882 |
1.7883 |
3.8227 |
| H10 |
4.8307 |
3.6989 |
3.4985 |
1.1013 |
2.9659 |
2.1842 |
5.5543 |
2.4955 |
4.3456 |
| 5.4910 |
4.6721 |
3.2450 |
4.3518 |
3.7884 |
1.7922 |
3.8176 |
1.7872 |
| H11 |
1.1024 |
2.1812 |
4.9413 |
5.3341 |
2.9221 |
4.5645 |
1.7864 |
5.2019 |
4.8009 |
5.4910 |
| 1.7850 |
3.0927 |
2.5287 |
6.0424 |
6.3681 |
4.6961 |
5.1047 |
| H12 |
1.1020 |
2.1810 |
5.2875 |
4.7976 |
2.9346 |
4.5060 |
1.7884 |
5.1808 |
5.4858 |
4.6721 |
1.7850 |
| 2.5197 |
3.0920 |
6.3090 |
5.8967 |
5.0395 |
4.4870 |
| H13 |
2.1716 |
1.1034 |
3.4633 |
2.9195 |
2.4341 |
2.9670 |
2.5160 |
3.9803 |
4.0420 |
3.2450 |
3.0927 |
2.5197 |
| 1.7877 |
4.3353 |
3.8987 |
2.9584 |
2.2622 |
| H14 |
2.1712 |
1.1032 |
2.9123 |
3.7433 |
2.4351 |
3.0665 |
2.5046 |
4.0223 |
3.0550 |
4.3518 |
2.5287 |
3.0920 |
1.7877 |
| 3.9410 |
4.5865 |
2.3214 |
3.3240 |
| H15 |
5.7653 |
4.2779 |
1.1045 |
2.7847 |
3.7829 |
2.1729 |
6.3426 |
2.4944 |
1.7921 |
3.7884 |
6.0424 |
6.3090 |
4.3353 |
3.9410 |
| 2.5637 |
1.7799 |
3.1628 |
| H16 |
5.7595 |
4.3429 |
2.7748 |
1.1047 |
3.7837 |
2.1740 |
6.3683 |
2.5046 |
3.7882 |
1.7922 |
6.3681 |
5.8967 |
3.8987 |
4.5865 |
2.5637 |
| 3.1275 |
1.7801 |
| H17 |
4.3392 |
2.8723 |
1.1033 |
2.7997 |
3.1023 |
2.1840 |
4.7459 |
3.0840 |
1.7883 |
3.8176 |
4.6961 |
5.0395 |
2.9584 |
2.3214 |
1.7799 |
3.1275 |
| 2.6230 |
| H18 |
4.3225 |
2.9686 |
2.8127 |
1.1033 |
3.0888 |
2.1854 |
4.7778 |
3.0850 |
3.8227 |
1.7872 |
5.1047 |
4.4870 |
2.2622 |
3.3240 |
3.1628 |
1.7801 |
2.6230 |
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Maximum atom distance is 6.3683Å
between atoms H7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.751 |
|
C2 |
S5 |
C6 |
101.952 |
|
C3 |
C6 |
C4 |
112.016 |
|
C3 |
C6 |
S5 |
112.716 |
|
C4 |
C6 |
S5 |
112.604 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.043 |
|
C1 |
C2 |
H14 |
110.021 |
|
C2 |
C1 |
H7 |
110.250 |
|
C2 |
C1 |
H11 |
110.861 |
|
C2 |
C1 |
H12 |
110.864 |
|
C3 |
C6 |
H8 |
108.585 |
|
C4 |
C6 |
H8 |
108.582 |
|
S5 |
C2 |
H13 |
109.854 |
|
S5 |
C2 |
H14 |
109.936 |
|
S5 |
C6 |
H8 |
101.689 |
|
C6 |
C3 |
H9 |
111.181 |
|
C6 |
C3 |
H15 |
110.050 |
|
C6 |
C3 |
H17 |
110.996 |
|
C6 |
C4 |
H10 |
111.111 |
|
C6 |
C4 |
H16 |
110.099 |
|
C6 |
C4 |
H18 |
111.085 |
|
H7 |
C1 |
H11 |
108.216 |
|
H7 |
C1 |
H12 |
108.418 |
|
H9 |
C3 |
H15 |
108.652 |
|
H9 |
C3 |
H17 |
108.398 |
|
H10 |
C4 |
H16 |
108.662 |
|
H10 |
C4 |
H18 |
108.321 |
|
H11 |
C1 |
H12 |
108.141 |
|
H13 |
C2 |
H14 |
108.228 |
|
H15 |
C3 |
H17 |
107.452 |
|
H16 |
C4 |
H18 |
107.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.