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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 C6H14 (Pentane, 2-methyl-)
1A C1
1910171554
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 INChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N
HF/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8342 |
-0.2132 |
0.1471 |
|
-2.0986 |
1.9167 |
0.1471 |
| H2 |
3.6617 |
0.3979 |
-0.1971 |
|
-3.1268 |
1.9465 |
-0.1971 |
| H3 |
2.8947 |
-0.2713 |
1.2295 |
|
-2.1104 |
1.9998 |
1.2295 |
| H4 |
2.9785 |
-1.2155 |
-0.2441 |
|
-1.5936 |
2.7945 |
-0.2441 |
| C5 |
-1.4621 |
1.3690 |
0.1949 |
|
0.3057 |
-1.9795 |
0.1949 |
| H6 |
-0.7726 |
2.1412 |
-0.1236 |
|
-0.7134 |
-2.1616 |
-0.1236 |
| H7 |
-2.4489 |
1.6500 |
-0.1585 |
|
0.9087 |
-2.8095 |
-0.1585 |
| H8 |
-1.4887 |
1.3742 |
1.2814 |
|
0.3233 |
-2.0000 |
1.2814 |
| C9 |
1.4949 |
0.3674 |
-0.2997 |
|
-1.4030 |
0.6334 |
-0.2997 |
| H10 |
1.4095 |
1.3827 |
0.0735 |
|
-1.9624 |
-0.2182 |
0.0735 |
| H11 |
1.4780 |
0.4381 |
-1.3850 |
|
-1.4334 |
0.5674 |
-1.3850 |
| C12 |
0.3066 |
-0.4726 |
0.1709 |
|
0.0504 |
0.5611 |
0.1709 |
| H13 |
0.2946 |
-0.5020 |
1.2597 |
|
0.0780 |
0.5768 |
1.2597 |
| C14 |
-1.0686 |
-0.0125 |
-0.3345 |
|
0.8485 |
-0.6496 |
-0.3345 |
| H15 |
-1.0222 |
0.0456 |
-1.4210 |
|
0.7762 |
-0.6667 |
-1.4210 |
| C16 |
-2.1393 |
-1.0423 |
0.0310 |
|
2.3266 |
-0.5000 |
0.0310 |
| H17 |
-1.9018 |
-2.0202 |
-0.3747 |
|
2.7432 |
0.4161 |
-0.3747 |
| H18 |
-2.2290 |
-1.1448 |
1.1090 |
|
2.4604 |
-0.4747 |
1.1090 |
| H19 |
-3.1115 |
-0.7515 |
-0.3535 |
|
2.9121 |
-1.3288 |
-0.3535 |
| H20 |
0.4641 |
-1.4988 |
-0.1542 |
|
0.5598 |
1.4657 |
-0.1542 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
C16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.0847 |
1.0857 |
1.0856 |
4.5786 |
4.3156 |
5.6103 |
4.7427 |
1.5266 |
2.1405 |
2.1472 |
2.5410 |
2.7876 |
3.9374 |
4.1710 |
5.0435 |
5.0958 |
5.2373 |
5.9909 |
2.7131 |
| H2 |
1.0847 |
| 1.7525 |
1.7528 |
5.2297 |
4.7652 |
6.2376 |
5.4466 |
2.1694 |
2.4729 |
2.4861 |
3.4857 |
3.7775 |
4.7500 |
4.8539 |
5.9815 |
6.0688 |
6.2278 |
6.8718 |
3.7181 |
| H3 |
1.0857 |
1.7525 |
| 1.7522 |
4.7689 |
4.5934 |
5.8456 |
4.6823 |
2.1693 |
2.5056 |
3.0571 |
2.8035 |
2.6105 |
4.2686 |
4.7400 |
5.2319 |
5.3515 |
5.1990 |
6.2298 |
3.0544 |
| H4 |
1.0856 |
1.7528 |
1.7522 |
| 5.1567 |
5.0351 |
6.1380 |
5.3842 |
2.1702 |
3.0518 |
2.5075 |
2.8042 |
3.1582 |
4.2231 |
4.3568 |
5.1282 |
4.9479 |
5.3809 |
6.1086 |
2.5320 |
| C5 |
4.5786 |
5.2297 |
4.7689 |
5.1567 |
|
1.0832 |
1.0851 |
1.0869 |
3.1610 |
2.8742 |
3.4651 |
2.5535 |
2.7786 |
1.5309 |
2.1345 |
2.5099 |
3.4647 |
2.7826 |
2.7418 |
3.4722 |
| H6 |
4.3156 |
4.7652 |
4.5934 |
5.0351 |
1.0832 |
| 1.7471 |
1.7536 |
2.8842 |
2.3185 |
3.0914 |
2.8431 |
3.1684 |
2.1841 |
2.4773 |
3.4679 |
4.3192 |
3.7998 |
3.7271 |
3.8444 |
| H7 |
5.6103 |
6.2376 |
5.8456 |
6.1380 |
1.0851 |
1.7471 |
| 1.7526 |
4.1494 |
3.8745 |
4.2887 |
3.4938 |
3.7642 |
2.1679 |
2.4906 |
2.7167 |
3.7171 |
3.0767 |
2.4989 |
4.2895 |
| H8 |
4.7427 |
5.4466 |
4.6823 |
5.3842 |
1.0869 |
1.7536 |
1.7526 |
| 3.5235 |
3.1398 |
4.0973 |
2.8048 |
2.5886 |
2.1704 |
3.0473 |
2.7976 |
3.7995 |
2.6313 |
3.1346 |
3.7588 |
| C9 |
1.5266 |
2.1694 |
2.1693 |
2.1702 |
3.1610 |
2.8842 |
4.1494 |
3.5235 |
|
1.0851 |
1.0877 |
1.5294 |
2.1514 |
2.5916 |
2.7742 |
3.9120 |
4.1525 |
4.2589 |
4.7406 |
2.1369 |
| H10 |
2.1405 |
2.4729 |
2.5056 |
3.0518 |
2.8742 |
2.3185 |
3.8745 |
3.1398 |
1.0851 |
| 1.7390 |
2.1606 |
2.4904 |
2.8729 |
3.1519 |
4.2984 |
4.7692 |
4.5496 |
5.0176 |
3.0412 |
| H11 |
2.1472 |
2.4861 |
3.0571 |
2.5075 |
3.4651 |
3.0914 |
4.2887 |
4.0973 |
1.0877 |
1.7390 |
| 2.1500 |
3.0461 |
2.7914 |
2.5311 |
4.1572 |
4.2997 |
4.7400 |
4.8521 |
2.5089 |
| C12 |
2.5410 |
3.4857 |
2.8035 |
2.8042 |
2.5535 |
2.8431 |
3.4938 |
2.8048 |
1.5294 |
2.1606 |
2.1500 |
|
1.0893 |
1.5356 |
2.1374 |
2.5153 |
2.7513 |
2.7859 |
3.4693 |
1.0879 |
| H13 |
2.7876 |
3.7775 |
2.6105 |
3.1582 |
2.7786 |
3.1684 |
3.7642 |
2.5886 |
2.1514 |
2.4904 |
3.0461 |
1.0893 |
| 2.1539 |
3.0365 |
2.7795 |
3.1306 |
2.6085 |
3.7771 |
1.7383 |
| C14 |
3.9374 |
4.7500 |
4.2686 |
4.2231 |
1.5309 |
2.1841 |
2.1679 |
2.1704 |
2.5916 |
2.8729 |
2.7914 |
1.5356 |
2.1539 |
|
1.0891 |
1.5299 |
2.1742 |
2.1708 |
2.1726 |
2.1426 |
| H15 |
4.1710 |
4.8539 |
4.7400 |
4.3568 |
2.1345 |
2.4773 |
2.4906 |
3.0473 |
2.7742 |
3.1519 |
2.5311 |
2.1374 |
3.0365 |
1.0891 |
| 2.1307 |
2.4772 |
3.0454 |
2.4779 |
2.4898 |
| C16 |
5.0435 |
5.9815 |
5.2319 |
5.1282 |
2.5099 |
3.4679 |
2.7167 |
2.7976 |
3.9120 |
4.2984 |
4.1572 |
2.5153 |
2.7795 |
1.5299 |
2.1307 |
|
1.0851 |
1.0866 |
1.0851 |
2.6496 |
| H17 |
5.0958 |
6.0688 |
5.3515 |
4.9479 |
3.4647 |
4.3192 |
3.7171 |
3.7995 |
4.1525 |
4.7692 |
4.2997 |
2.7513 |
3.1306 |
2.1742 |
2.4772 |
1.0851 |
| 1.7535 |
1.7531 |
2.4326 |
| H18 |
5.2373 |
6.2278 |
5.1990 |
5.3809 |
2.7826 |
3.7998 |
3.0767 |
2.6313 |
4.2589 |
4.5496 |
4.7400 |
2.7859 |
2.6085 |
2.1708 |
3.0454 |
1.0866 |
1.7535 |
| 1.7529 |
2.9956 |
| H19 |
5.9909 |
6.8718 |
6.2298 |
6.1086 |
2.7418 |
3.7271 |
2.4989 |
3.1346 |
4.7406 |
5.0176 |
4.8521 |
3.4693 |
3.7771 |
2.1726 |
2.4779 |
1.0851 |
1.7531 |
1.7529 |
| 3.6582 |
| H20 |
2.7131 |
3.7181 |
3.0544 |
2.5320 |
3.4722 |
3.8444 |
4.2895 |
3.7588 |
2.1369 |
3.0412 |
2.5089 |
1.0879 |
1.7383 |
2.1426 |
2.4898 |
2.6496 |
2.4326 |
2.9956 |
3.6582 |
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Maximum atom distance is 6.8718Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.501 |
|
C5 |
C14 |
C12 |
112.756 |
|
C5 |
C14 |
C16 |
110.174 |
|
C9 |
C12 |
C14 |
115.460 |
|
C12 |
C14 |
C16 |
110.268 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
108.917 |
|
C1 |
C9 |
H11 |
109.288 |
|
H2 |
C1 |
H3 |
107.695 |
|
H2 |
C1 |
H4 |
107.723 |
|
H2 |
C1 |
C9 |
111.233 |
|
H3 |
C1 |
H4 |
107.602 |
|
H3 |
C1 |
C9 |
111.166 |
|
H4 |
C1 |
C9 |
111.243 |
|
C5 |
C14 |
H15 |
107.927 |
|
H6 |
C5 |
H7 |
107.365 |
|
H6 |
C5 |
H8 |
107.822 |
|
H6 |
C5 |
C14 |
112.207 |
|
H7 |
C5 |
H8 |
107.589 |
|
H7 |
C5 |
C14 |
110.783 |
|
H8 |
C5 |
C14 |
110.878 |
|
C9 |
C12 |
H13 |
109.326 |
|
C9 |
C12 |
H20 |
108.279 |
|
H10 |
C9 |
H11 |
106.328 |
|
H10 |
C9 |
C12 |
110.300 |
|
H11 |
C9 |
C12 |
109.314 |
|
C12 |
C14 |
H15 |
107.831 |
|
H13 |
C12 |
C14 |
109.100 |
|
H13 |
C12 |
H20 |
105.955 |
|
C14 |
C12 |
H20 |
108.295 |
|
C14 |
C16 |
H17 |
111.353 |
|
C14 |
C16 |
H18 |
110.994 |
|
C14 |
C16 |
H19 |
111.222 |
|
H15 |
C14 |
C16 |
107.702 |
|
H17 |
C16 |
H18 |
107.695 |
|
H17 |
C16 |
H19 |
107.770 |
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H18 |
C16 |
H19 |
107.633 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.