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Geometry for C6H14 (Pentane, 3-methyl-) 1A' CS

1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1166 0.1782 0.0000   -0.1342 -0.1172 0.1166
C2 -1.2368 0.8915 0.0000   -0.6713 -0.5866 -1.2368
H3 0.9071 0.9444 0.0000   -0.7111 -0.6214 0.9071
C4 0.3010 -0.6835 1.2555   1.3408 -0.4956 0.3010
C5 0.3010 -0.6835 -1.2555   -0.3115 1.3951 0.3010
C6 0.3010 0.0987 2.5692   1.6163 -1.9995 0.3010
C7 0.3010 0.0987 -2.5692   -1.7650 1.8696 0.3010
H8 -2.0530 0.1586 0.0000   -0.1194 -0.1044 -2.0530
H9 -1.3545 1.5280 0.8819   -0.5702 -1.6695 -1.3545
H10 -1.3545 1.5280 -0.8819   -1.7309 -0.3414 -1.3545
H11 -0.4916 -1.4441 1.2812   1.9305 -0.0144 -0.4916
H12 -0.4916 -1.4441 -1.2812   0.2443 1.9150 -0.4916
H13 1.2495 -1.2287 1.1668   1.6930 -0.0700 1.2495
H14 1.2495 -1.2287 -1.1668   0.1574 1.6871 1.2495
H15 0.5260 -0.5632 3.4116   2.6691 -2.1982 0.5260
H16 0.5260 -0.5632 -3.4116   -1.8209 2.9395 0.5260
H17 1.0596 0.8892 2.5515   1.0095 -2.5064 1.0596
H18 -0.6676 0.5671 2.7666   1.3935 -2.4564 -0.6676
H19 1.0596 0.8892 -2.5515   -2.3485 1.3361 1.0596
H20 -0.6676 0.5671 -2.7666   -2.2476 1.7100 -0.6676
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5299 1.1009 1.5339 1.5339 2.5770 2.5770 2.1697 2.1826 2.1826 2.1548 2.1548 2.1504 2.1504 3.5152 3.5152 2.8116 2.9018 2.8116 2.9018
C2 1.5299 2.1446 2.5341 2.5341 3.0974 3.0974 1.0970 1.0940 1.0940 2.7662 2.7662 3.4697 3.4697 4.1065 4.1065 3.4328 2.8431 3.4328 2.8431
H3 1.1009 2.1446 2.1433 2.1433 2.7719 2.7719 3.0626 2.4966 2.4966 3.0500 3.0500 2.4902 2.4902 3.7493 3.7493 2.5567 3.2056 2.5567 3.2056
C4 1.5339 2.5341 2.1433 2.5109 1.5290 3.9038 2.7977 2.7876 3.4928 1.0988 2.7643 1.0976 2.6578 2.1712 4.6741 2.1745 2.1876 4.1883 4.3219
C5 1.5339 2.5341 2.1433 2.5109 3.9038 1.5290 2.7977 3.4928 2.7876 2.7643 1.0988 2.6578 1.0976 4.6741 2.1712 4.1883 4.3219 2.1745 2.1876
C6 2.5770 3.0974 2.7719 1.5290 3.9038 5.1384 3.4851 2.7623 4.0858 2.1605 4.2230 2.1514 4.0766 1.0948 6.0215 1.0957 1.0939 5.2366 5.4432
C7 2.5770 3.0974 2.7719 3.9038 1.5290 5.1384 3.4851 4.0858 2.7623 4.2230 2.1605 4.0766 2.1514 6.0215 1.0948 5.2366 5.4432 1.0957 1.0939
H8 2.1697 1.0970 3.0626 2.7977 2.7977 3.4851 3.4851 1.7723 1.7723 2.5784 2.5784 3.7673 3.7673 4.3372 4.3372 4.0905 3.1209 4.0905 3.1209
H9 2.1826 1.0940 2.4966 2.7876 3.4928 2.7623 4.0858 1.7723 1.7638 3.1205 3.7759 3.8028 4.3101 3.7827 5.1326 3.0039 2.2242 4.2455 3.8349
H10 2.1826 1.0940 2.4966 3.4928 2.7876 4.0858 2.7623 1.7723 1.7638 3.7759 3.1205 4.3101 3.8028 5.1326 3.7827 4.2455 3.8349 3.0039 2.2242
H11 2.1548 2.7662 3.0500 1.0988 2.7643 2.1605 4.2230 2.5784 3.1205 3.7759 2.5623 1.7581 3.0117 2.5200 4.8820 3.0764 2.5065 4.7476 4.5233
H12 2.1548 2.7662 3.0500 2.7643 1.0988 4.2230 2.1605 2.5784 3.7759 3.1205 2.5623 3.0117 1.7581 4.8820 2.5200 4.7476 4.5233 3.0764 2.5065
H13 2.1504 3.4697 2.4902 1.0976 2.6578 2.1514 4.0766 3.7673 3.8028 4.3101 1.7581 3.0117 2.3335 2.4507 4.6827 2.5375 3.0757 4.2834 4.7299
H14 2.1504 3.4697 2.4902 2.6578 1.0976 4.0766 2.1514 3.7673 4.3101 3.8028 3.0117 1.7581 2.3335 4.6827 2.4507 4.2834 4.7299 2.5375 3.0757
H15 3.5152 4.1065 3.7493 2.1712 4.6741 1.0948 6.0215 4.3372 3.7827 5.1326 2.5200 4.8820 2.4507 4.6827 6.8232 1.7703 1.7659 6.1606 6.3932
H16 3.5152 4.1065 3.7493 4.6741 2.1712 6.0215 1.0948 4.3372 5.1326 3.7827 4.8820 2.5200 4.6827 2.4507 6.8232 6.1606 6.3932 1.7703 1.7659
H17 2.8116 3.4328 2.5567 2.1745 4.1883 1.0957 5.2366 4.0905 3.0039 4.2455 3.0764 4.7476 2.5375 4.2834 1.7703 6.1606 1.7701 5.1031 5.6008
H18 2.9018 2.8431 3.2056 2.1876 4.3219 1.0939 5.4432 3.1209 2.2242 3.8349 2.5065 4.5233 3.0757 4.7299 1.7659 6.3932 1.7701 5.6008 5.5332
H19 2.8116 3.4328 2.5567 4.1883 2.1745 5.2366 1.0957 4.0905 4.2455 3.0039 4.7476 3.0764 4.2834 2.5375 6.1606 1.7703 5.1031 5.6008 1.7701
H20 2.9018 2.8431 3.2056 4.3219 2.1876 5.4432 1.0939 3.1209 3.8349 2.2242 4.5233 2.5065 4.7299 3.0757 6.3932 1.7659 5.6008 5.5332 1.7701
Maximum atom distance is 6.8232Å between atoms H15 and H16.
picture of Pentane, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C6 114.573 C1 C5 C7 114.573
C2 C1 C4 111.612 C2 C1 C5 111.612
C4 C1 C5 109.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.286 C1 C2 H9 111.496
C1 C2 H10 111.496 C1 C4 H11 108.740
C1 C4 H13 108.471 C1 C5 H12 108.740
C1 C5 H14 108.471 C2 C1 H3 108.103
H3 C1 C4 107.735 H3 C1 C5 107.735
C4 C6 H15 110.599 C4 C6 H17 110.808
C4 C6 H18 111.969 C5 C7 H16 110.599
C5 C7 H19 110.808 C5 C7 H20 111.969
C6 C4 H11 109.515 C6 C4 H13 108.879
C7 C5 H12 109.515 C7 C5 H14 108.879
H8 C2 H9 107.980 H8 C2 H10 107.980
H9 C2 H10 107.449 H11 C4 H13 106.340
H12 C5 H14 106.340 H15 C6 H17 107.836
H15 C6 H18 107.580 H16 C7 H19 107.836
H16 C7 H20 107.580 H17 C6 H18 107.884
H19 C7 H20 107.884

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