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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.
picture of 3-methylhexane
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.