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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

MP3/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8227 -0.2170 0.1484   -2.8228 -0.2134 0.1508
H2 3.6524 0.4050 -0.1832   -3.6520 0.4089 -0.1814
H3 2.8731 -0.2922 1.2343   -2.8726 -0.2864 1.2369
H4 2.9681 -1.2166 -0.2602   -2.9697 -1.2137 -0.2557
C5 -1.4245 1.3732 0.1950   1.4262 1.3719 0.1912
H6 -0.7093 2.1286 -0.1244   0.7117 2.1275 -0.1292
H7 -2.4098 1.6785 -0.1554   2.4116 1.6754 -0.1605
H8 -1.4444 1.3675 1.2859   1.4469 1.3684 1.2822
C9 1.4833 0.3635 -0.2947   -1.4831 0.3647 -0.2943
H10 1.3845 1.3767 0.0973   -1.3828 1.3785 0.0956
H11 1.4655 0.4506 -1.3837   -1.4659 0.4496 -1.3836
C12 0.3009 -0.4908 0.1578   -0.3014 -0.4901 0.1589
H13 0.2853 -0.5363 1.2517   -0.2850 -0.5335 1.2529
C14 -1.0679 -0.0139 -0.3383   1.0676 -0.0158 -0.3390
H15 -1.0247 0.0443 -1.4307   1.0237 0.0403 -1.4315
C16 -2.1512 -1.0235 0.0386   2.1500 -1.0260 0.0390
H17 -1.9289 -2.0093 -0.3685   1.9263 -2.0123 -0.3659
H18 -2.2261 -1.1172 1.1229   2.2256 -1.1176 1.1235
H19 -3.1251 -0.7129 -0.3381   3.1240 -0.7172 -0.3389
H20 0.4584 -1.5162 -0.1884   -0.4603 -1.5161 -0.1850
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 1.0887 1.0897 1.0897 4.5353 4.2487 5.5735 4.6918 1.5255 2.1473 2.1529 2.5366 2.7853 3.9262 4.1670 5.0400 5.1047 5.2202 5.9882 2.7187
H2 1.0887 1.7614 1.7618 5.1822 4.6903 6.1946 5.3909 2.1723 2.4832 2.4952 3.4858 3.7792 4.7413 4.8540 5.9809 6.0839 6.2112 6.8708 3.7273
H3 1.0897 1.7614 1.7598 4.7247 4.5322 5.8073 4.6258 2.1678 2.5088 3.0639 2.7955 2.5994 4.2523 4.7337 5.2161 5.3458 5.1667 6.2151 3.0583
H4 1.0897 1.7618 1.7598 5.1195 4.9732 6.1086 5.3421 2.1685 3.0596 2.5100 2.7956 3.1538 4.2121 4.3477 5.1316 4.9620 5.3761 6.1145 2.5285
C5 4.5353 5.1822 4.7247 5.1195 1.0882 1.0894 1.0912 3.1168 2.8106 3.4198 2.5402 2.7724 1.5282 2.1374 2.5094 3.4660 2.7759 2.7437 3.4700
H6 4.2487 4.6903 4.5322 4.9732 1.0882 1.7593 1.7632 2.8200 2.2357 3.0218 2.8216 3.1599 2.1828 2.4799 3.4701 4.3208 3.7937 3.7358 3.8279
H7 5.5735 6.1946 5.8073 6.1086 1.0894 1.7593 1.7625 4.1116 3.8146 4.2467 3.4859 3.7615 2.1675 2.4930 2.7213 3.7251 3.0796 2.5028 4.2935
H8 4.6918 5.3909 4.6258 5.3421 1.0912 1.7632 1.7625 3.4753 3.0684 4.0540 2.7879 2.5724 2.1652 3.0507 2.7880 3.7915 2.6099 3.1290 3.7564
C9 1.5255 2.1723 2.1678 2.1685 3.1168 2.8200 4.1116 3.4753 1.0909 1.0927 1.5273 2.1532 2.5794 2.7717 3.9044 4.1569 4.2381 4.7327 2.1436
H10 2.1473 2.4832 2.5088 3.0596 2.8106 2.2357 3.8146 3.0684 1.0909 1.7487 2.1599 2.4901 2.8526 3.1486 4.2738 4.7604 4.5064 4.9892 3.0510
H11 2.1529 2.4952 3.0639 2.5100 3.4198 3.0218 4.2467 4.0540 1.0927 1.7487 2.1491 3.0516 2.7797 2.5235 4.1564 4.3132 4.7296 4.8498 2.5123
C12 2.5366 3.4858 2.7955 2.7956 2.5402 2.8216 3.4859 2.7879 1.5273 2.1599 2.1491 1.0950 1.5320 2.1370 2.5121 2.7487 2.7766 3.4688 1.0937
H13 2.7853 3.7792 2.5994 3.1538 2.7724 3.1599 3.7615 2.5724 2.1532 2.4901 3.0516 1.0950 2.1522 3.0410 2.7650 3.1141 2.5809 3.7668 1.7504
C14 3.9262 4.7413 4.2523 4.2121 1.5282 2.1828 2.1675 2.1652 2.5794 2.8526 2.7797 1.5320 2.1522 1.0948 1.5280 2.1735 2.1665 2.1727 2.1469
H15 4.1670 4.8540 4.7337 4.3477 2.1374 2.4799 2.4930 3.0507 2.7717 3.1486 2.5235 2.1370 3.0410 1.0948 2.1373 2.4826 3.0518 2.4857 2.4856
C16 5.0400 5.9809 5.2161 5.1316 2.5094 3.4701 2.7213 2.7880 3.9044 4.2738 4.1564 2.5121 2.7650 1.5280 2.1373 1.0894 1.0909 1.0894 2.6653
H17 5.1047 6.0839 5.3458 4.9620 3.4660 4.3208 3.7251 3.7915 4.1569 4.7604 4.3132 2.7487 3.1141 2.1735 2.4826 1.0894 1.7630 1.7642 2.4444
H18 5.2202 6.2112 5.1667 5.3761 2.7759 3.7937 3.0796 2.6099 4.2381 4.5064 4.7296 2.7766 2.5809 2.1665 3.0518 1.0909 1.7630 1.7624 3.0141
H19 5.9882 6.8708 6.2151 6.1145 2.7437 3.7358 2.5028 3.1290 4.7327 4.9892 4.8498 3.4688 3.7668 2.1727 2.4857 1.0894 1.7642 1.7624 3.6755
H20 2.7187 3.7273 3.0583 2.5285 3.4700 3.8279 4.2935 3.7564 2.1436 3.0510 2.5123 1.0937 1.7504 2.1469 2.4856 2.6653 2.4444 3.0141 3.6755
Maximum atom distance is 6.8708Å between atoms H2 and H19.
picture of Pentane, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 C12 112.387 C5 C14 C12 112.213
C5 C14 C16 110.382 C9 C12 C14 114.942
C12 C14 C16 110.357
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 109.186 C1 C9 H11 109.522
H2 C1 H3 107.923 H2 C1 H4 107.952
H2 C1 C9 111.301 H3 C1 H4 107.706
H3 C1 C9 110.875 H4 C1 C9 110.936
C5 C14 H15 108.005 H6 C5 H7 107.788
H6 C5 H8 108.002 H6 C5 C14 111.983
H7 C5 H8 107.849 H7 C5 C14 110.681
H8 C5 C14 110.389 C9 C12 H13 109.287
C9 C12 H20 108.617 H10 C9 H11 106.416
H10 C9 C12 110.054 H11 C9 C12 109.096
C12 C14 H15 107.719 H13 C12 C14 108.881
H13 C12 H20 106.214 C14 C12 H20 108.544
C14 C16 H17 111.172 C14 C16 H18 110.520
C14 C16 H19 111.107 H15 C14 C16 108.010
H17 C16 H18 107.919 H17 C16 H19 108.131
H18 C16 H19 107.860

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.