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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 C7H16 (3-methylhexane)
1A C1
1910171554
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 INChIKey=VLJXXKKOSFGPHI-UHFFFAOYSA-N
LSDA/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5645 |
0.1171 |
-0.2257 |
|
0.5653 |
0.1149 |
-0.2248 |
| H2 |
-0.5936 |
0.1038 |
-1.3388 |
|
0.5962 |
0.0998 |
-1.3379 |
| C3 |
-0.7431 |
1.5505 |
0.2313 |
|
0.7478 |
1.5484 |
0.2302 |
| C4 |
-1.6917 |
-0.7718 |
0.2735 |
|
1.6887 |
-0.7769 |
0.2777 |
| C5 |
0.7777 |
-0.4444 |
0.2084 |
|
-0.7795 |
-0.4415 |
0.2077 |
| C6 |
-3.0635 |
-0.3963 |
-0.2403 |
|
3.0626 |
-0.4067 |
-0.2344 |
| C7 |
1.9904 |
0.2788 |
-0.3352 |
|
-1.9889 |
0.2848 |
-0.3392 |
| C8 |
3.2875 |
-0.3985 |
0.0467 |
|
-3.2889 |
-0.3876 |
0.0416 |
| H9 |
-0.7041 |
1.6060 |
1.3369 |
|
0.7071 |
1.6058 |
1.3357 |
| H10 |
0.0465 |
2.2119 |
-0.1641 |
|
-0.0390 |
2.2118 |
-0.1676 |
| H11 |
-1.7122 |
1.9679 |
-0.0907 |
|
1.7188 |
1.9622 |
-0.0907 |
| H12 |
-1.6849 |
-0.7516 |
1.3835 |
|
1.6800 |
-0.7549 |
1.3876 |
| H13 |
-1.4633 |
-1.8186 |
-0.0093 |
|
1.4573 |
-1.8234 |
-0.0039 |
| H14 |
0.8327 |
-1.5113 |
-0.0934 |
|
-0.8374 |
-1.5087 |
-0.0925 |
| H15 |
0.8188 |
-0.4453 |
1.3196 |
|
-0.8225 |
-0.4406 |
1.3189 |
| H16 |
-3.8346 |
-1.1074 |
0.0999 |
|
3.8308 |
-1.1198 |
0.1083 |
| H17 |
-3.3721 |
0.6071 |
0.1015 |
|
3.3739 |
0.5962 |
0.1064 |
| H18 |
-3.0829 |
-0.3882 |
-1.3455 |
|
3.0839 |
-0.4004 |
-1.3395 |
| H19 |
1.9980 |
1.3248 |
0.0271 |
|
-1.9937 |
1.3314 |
0.0215 |
| H20 |
1.9073 |
0.3424 |
-1.4392 |
|
-1.9037 |
0.3464 |
-1.4430 |
| H21 |
4.1684 |
0.1337 |
-0.3497 |
|
-4.1674 |
0.1468 |
-0.3572 |
| H22 |
3.3971 |
-0.4531 |
1.1449 |
|
-3.4006 |
-0.4402 |
1.1397 |
| H23 |
3.3220 |
-1.4346 |
-0.3356 |
|
-3.3261 |
-1.4242 |
-0.3392 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
| C1 |
|
1.1136 |
1.5151 |
1.5198 |
1.5182 |
2.5512 |
2.5624 |
3.8960 |
2.1629 |
2.1831 |
2.1820 |
2.1446 |
2.1451 |
2.1497 |
2.1489 |
3.5070 |
2.8687 |
2.8020 |
2.8441 |
2.7629 |
4.7346 |
4.2306 |
4.1863 |
| H2 |
1.1136 |
| 2.1403 |
2.1383 |
2.1388 |
2.7490 |
2.7775 |
4.1515 |
3.0706 |
2.4968 |
2.5069 |
3.0551 |
2.4939 |
2.4887 |
3.0600 |
3.7472 |
3.1699 |
2.5375 |
3.1737 |
2.5142 |
4.8637 |
4.7333 |
4.3249 |
| C3 |
1.5151 |
2.1403 |
| 2.5090 |
2.5085 |
3.0654 |
3.0676 |
4.4809 |
1.1077 |
1.1033 |
1.1033 |
2.7412 |
3.4536 |
3.4587 |
2.7581 |
4.0792 |
2.7962 |
3.4234 |
2.7579 |
3.3578 |
5.1447 |
4.6894 |
5.0752 |
| C4 |
1.5198 |
2.1383 |
2.5090 |
| 2.4919 |
1.5122 |
3.8772 |
4.9984 |
2.7857 |
3.4808 |
2.7640 |
1.1102 |
1.1081 |
2.6559 |
2.7393 |
2.1760 |
2.1805 |
2.1688 |
4.2509 |
4.1386 |
5.9624 |
5.1728 |
5.0939 |
| C5 |
1.5182 |
2.1388 |
2.5085 |
2.4919 |
| 3.8675 |
1.5130 |
2.5155 |
2.7701 |
2.7801 |
3.4797 |
2.7458 |
2.6377 |
1.1101 |
1.1120 |
4.6610 |
4.2822 |
4.1619 |
2.1568 |
2.1470 |
3.4847 |
2.7819 |
2.7840 |
| C6 |
2.5512 |
2.7490 |
3.0654 |
1.5122 |
3.8675 |
| 5.0996 |
6.3575 |
3.4733 |
4.0597 |
2.7273 |
2.1595 |
2.1533 |
4.0552 |
4.1842 |
1.1028 |
1.1040 |
1.1054 |
5.3527 |
5.1664 |
7.2521 |
6.6077 |
6.4701 |
| C7 |
2.5624 |
2.7775 |
3.0676 |
3.8772 |
1.5130 |
5.0996 |
|
1.5123 |
3.4378 |
2.7468 |
4.0771 |
4.1861 |
4.0538 |
2.1455 |
2.1530 |
6.0035 |
5.3903 |
5.2157 |
1.1070 |
1.1089 |
2.1829 |
2.1692 |
2.1700 |
| C8 |
3.8960 |
4.1515 |
4.4809 |
4.9984 |
2.5155 |
6.3575 |
1.5123 |
| 4.6493 |
4.1669 |
5.5332 |
5.1611 |
4.9588 |
2.6990 |
2.7780 |
7.1576 |
6.7354 |
6.5208 |
2.1524 |
2.1591 |
1.1029 |
1.1050 |
1.1049 |
| H9 |
2.1629 |
3.0706 |
1.1077 |
2.7857 |
2.7701 |
3.4733 |
3.4378 |
4.6493 |
| 1.7843 |
1.7848 |
2.5539 |
3.7572 |
3.7583 |
2.5549 |
4.3236 |
3.1052 |
4.1025 |
3.0160 |
4.0154 |
5.3623 |
4.5932 |
5.3153 |
| H10 |
2.1831 |
2.4968 |
1.1033 |
3.4808 |
2.7801 |
4.0597 |
2.7468 |
4.1669 |
1.7843 |
| 1.7771 |
3.7650 |
4.3068 |
3.8060 |
3.1398 |
5.1138 |
3.7859 |
4.2367 |
2.1522 |
2.9298 |
4.6199 |
4.4769 |
4.9047 |
| H11 |
2.1820 |
2.5069 |
1.1033 |
2.7640 |
3.4797 |
2.7273 |
4.0771 |
5.5332 |
1.7848 |
1.7771 |
| 3.0935 |
3.7956 |
4.3106 |
3.7708 |
3.7415 |
2.1550 |
3.0008 |
3.7674 |
4.1907 |
6.1656 |
5.7874 |
6.0812 |
| H12 |
2.1446 |
3.0551 |
2.7412 |
1.1102 |
2.7458 |
2.1595 |
4.1861 |
5.1611 |
2.5539 |
3.7650 |
3.0935 |
| 1.7685 |
3.0160 |
2.5232 |
2.5290 |
2.5172 |
3.0877 |
4.4401 |
4.6977 |
6.1684 |
5.0964 |
5.3377 |
| H13 |
2.1451 |
2.4939 |
3.4536 |
1.1081 |
2.6377 |
2.1533 |
4.0538 |
4.9588 |
3.7572 |
4.3068 |
3.7956 |
1.7685 |
| 2.3179 |
2.9765 |
2.4781 |
3.0887 |
2.5406 |
4.6757 |
4.2515 |
5.9702 |
5.1788 |
4.8118 |
| H14 |
2.1497 |
2.4887 |
3.4587 |
2.6559 |
1.1101 |
4.0552 |
2.1455 |
2.6990 |
3.7583 |
3.8060 |
4.3106 |
3.0160 |
2.3179 |
| 1.7701 |
4.6887 |
4.7123 |
4.2615 |
3.0685 |
2.5302 |
3.7282 |
3.0380 |
2.5023 |
| H15 |
2.1489 |
3.0600 |
2.7581 |
2.7393 |
1.1120 |
4.1842 |
2.1530 |
2.7780 |
2.5549 |
3.1398 |
3.7708 |
2.5232 |
2.9765 |
1.7701 |
| 4.8560 |
4.4894 |
4.7254 |
2.4888 |
3.0686 |
3.7871 |
2.5843 |
3.1599 |
| H16 |
3.5070 |
3.7472 |
4.0792 |
2.1760 |
4.6610 |
1.1028 |
6.0035 |
7.1576 |
4.3236 |
5.1138 |
3.7415 |
2.5290 |
2.4781 |
4.6887 |
4.8560 |
| 1.7758 |
1.7809 |
6.3198 |
6.1189 |
8.1112 |
7.3361 |
7.1774 |
| H17 |
2.8687 |
3.1699 |
2.7962 |
2.1805 |
4.2822 |
1.1040 |
5.3903 |
6.7354 |
3.1052 |
3.7859 |
2.1550 |
2.5172 |
3.0887 |
4.7123 |
4.4894 |
1.7758 |
| 1.7799 |
5.4184 |
5.5060 |
7.5689 |
6.9307 |
7.0122 |
| H18 |
2.8020 |
2.5375 |
3.4234 |
2.1688 |
4.1619 |
1.1054 |
5.2157 |
6.5208 |
4.1025 |
4.2367 |
3.0008 |
3.0877 |
2.5406 |
4.2615 |
4.7254 |
1.7809 |
1.7799 |
| 5.5347 |
5.0442 |
7.3380 |
6.9424 |
6.5679 |
| H19 |
2.8441 |
3.1737 |
2.7579 |
4.2509 |
2.1568 |
5.3527 |
1.1070 |
2.1524 |
3.0160 |
2.1522 |
3.7674 |
4.4401 |
4.6757 |
3.0685 |
2.4888 |
6.3198 |
5.4184 |
5.5347 |
| 1.7673 |
2.5043 |
2.5235 |
3.0820 |
| H20 |
2.7629 |
2.5142 |
3.3578 |
4.1386 |
2.1470 |
5.1664 |
1.1089 |
2.1591 |
4.0154 |
2.9298 |
4.1907 |
4.6977 |
4.2515 |
2.5302 |
3.0686 |
6.1189 |
5.5060 |
5.0442 |
1.7673 |
| 2.5186 |
3.0870 |
2.5253 |
| H21 |
4.7346 |
4.8637 |
5.1447 |
5.9624 |
3.4847 |
7.2521 |
2.1829 |
1.1029 |
5.3623 |
4.6199 |
6.1656 |
6.1684 |
5.9702 |
3.7282 |
3.7871 |
8.1112 |
7.5689 |
7.3380 |
2.5043 |
2.5186 |
| 1.7813 |
1.7822 |
| H22 |
4.2306 |
4.7333 |
4.6894 |
5.1728 |
2.7819 |
6.6077 |
2.1692 |
1.1050 |
4.5932 |
4.4769 |
5.7874 |
5.0964 |
5.1788 |
3.0380 |
2.5843 |
7.3361 |
6.9307 |
6.9424 |
2.5235 |
3.0870 |
1.7813 |
| 1.7779 |
| H23 |
4.1863 |
4.3249 |
5.0752 |
5.0939 |
2.7840 |
6.4701 |
2.1700 |
1.1049 |
5.3153 |
4.9047 |
6.0812 |
5.3377 |
4.8118 |
2.5023 |
3.1599 |
7.1774 |
7.0122 |
6.5679 |
3.0820 |
2.5253 |
1.7822 |
1.7779 |
|
Maximum atom distance is 8.1112Å
between atoms H16 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
114.577 |
|
C1 |
C5 |
C7 |
115.412 |
|
C3 |
C1 |
C4 |
111.523 |
|
C3 |
C1 |
C5 |
111.580 |
|
C4 |
C1 |
C5 |
110.211 |
|
C5 |
C7 |
C8 |
112.500 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
110.141 |
|
C1 |
C3 |
H10 |
112.010 |
|
C1 |
C3 |
H11 |
111.928 |
|
C1 |
C4 |
H12 |
108.250 |
|
C1 |
C4 |
H13 |
108.405 |
|
C1 |
C5 |
H14 |
108.751 |
|
C1 |
C5 |
H15 |
108.584 |
|
H2 |
C1 |
C3 |
108.041 |
|
H2 |
C1 |
C4 |
107.579 |
|
H2 |
C1 |
C5 |
107.723 |
|
C4 |
C6 |
H16 |
111.679 |
|
C4 |
C6 |
H17 |
111.967 |
|
C4 |
C6 |
H18 |
110.947 |
|
C5 |
C7 |
H19 |
109.846 |
|
C5 |
C7 |
H20 |
108.967 |
|
C6 |
C4 |
H12 |
109.926 |
|
C6 |
C4 |
H13 |
109.565 |
|
C7 |
C5 |
H14 |
108.781 |
|
C7 |
C5 |
H15 |
109.259 |
|
C7 |
C8 |
H21 |
112.223 |
|
C7 |
C8 |
H22 |
110.991 |
|
C7 |
C8 |
H23 |
111.059 |
|
C8 |
C7 |
H19 |
109.549 |
|
C8 |
C7 |
H20 |
109.961 |
|
H9 |
C3 |
H10 |
107.608 |
|
H9 |
C3 |
H11 |
107.653 |
|
H10 |
C3 |
H11 |
107.292 |
|
H12 |
C4 |
H13 |
105.733 |
|
H14 |
C5 |
H15 |
105.606 |
|
H16 |
C6 |
H17 |
107.160 |
|
H16 |
C6 |
H18 |
107.511 |
|
H17 |
C6 |
H18 |
107.335 |
|
H19 |
C7 |
H20 |
105.796 |
|
H21 |
C8 |
H22 |
107.568 |
|
H21 |
C8 |
H23 |
107.648 |
|
H22 |
C8 |
H23 |
107.123 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.