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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

B2PLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1078 -0.1797 0.0000   0.1352 0.1184 -0.1078
C2 1.2562 -0.8701 0.0000   0.6546 0.5733 1.2562
H3 -0.8822 -0.9549 0.0000   0.7183 0.6292 -0.8822
C4 -0.3079 0.6772 1.2556   0.3178 -1.3907 -0.3079
C5 -0.3079 0.6772 -1.2556   -1.3367 0.4983 -0.3079
C6 -0.3079 -0.1030 2.5690   1.7701 -1.8647 -0.3079
C7 -0.3079 -0.1030 -2.5690   -1.6152 2.0004 -0.3079
H8 2.0583 -0.1291 0.0000   0.0971 0.0850 2.0583
H9 1.3851 -1.5022 0.8770   1.7079 0.3301 1.3851
H10 1.3851 -1.5022 -0.8770   0.5522 1.6495 1.3851
H11 0.4722 1.4431 1.2867   -0.2378 -1.9188 0.4722
H12 0.4722 1.4431 -1.2867   -1.9334 0.0171 0.4722
H13 -1.2568 1.2100 1.1621   -0.1446 -1.6714 -1.2568
H14 -1.2568 1.2100 -1.1621   -1.6759 0.0769 -1.2568
H15 -0.5382 0.5534 3.4076   1.8289 -2.9280 -0.5382
H16 -0.5382 0.5534 -3.4076   -2.6615 2.1987 -0.5382
H17 -1.0581 -0.8945 2.5520   2.3544 -1.3304 -1.0581
H18 0.6576 -0.5638 2.7707   2.2497 -1.7128 0.6576
H19 -1.0581 -0.8945 -2.5520   -1.0086 2.5092 -1.0581
H20 0.6576 -0.5638 -2.7707   -1.4015 2.4558 0.6576
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 1.5288 1.0957 1.5332 1.5332 2.5779 2.5779 2.1668 2.1788 2.1788 2.1507 2.1507 2.1452 2.1452 3.5120 3.5120 2.8155 2.9001 2.8155 2.9001
C2 1.5288 2.1401 2.5332 2.5332 3.1040 3.1040 1.0921 1.0887 1.0887 2.7607 2.7607 3.4630 3.4630 4.1058 4.1058 3.4452 2.8512 3.4452 2.8512
H3 1.0957 2.1401 2.1378 2.1378 2.7668 2.7668 3.0543 2.4919 2.4919 3.0398 3.0398 2.4854 2.4854 3.7423 3.7423 2.5588 3.1939 2.5588 3.1939
C4 1.5332 2.5332 2.1378 2.5112 1.5277 3.9033 2.7974 2.7856 3.4877 1.0937 2.7674 1.0923 2.6513 2.1678 4.6705 2.1712 2.1836 4.1870 4.3225
C5 1.5332 2.5332 2.1378 2.5112 3.9033 1.5277 2.7974 3.4877 2.7856 2.7674 1.0937 2.6513 1.0923 4.6705 2.1678 4.1870 4.3225 2.1712 2.1836
C6 2.5779 3.1040 2.7668 1.5277 3.9033 5.1380 3.4928 2.7726 4.0864 2.1548 4.2268 2.1456 4.0676 1.0895 6.0169 1.0907 1.0887 5.2359 5.4459
C7 2.5779 3.1040 2.7668 3.9033 1.5277 5.1380 3.4928 4.0864 2.7726 4.2268 2.1548 4.0676 2.1456 6.0169 1.0895 5.2359 5.4459 1.0907 1.0887
H8 2.1668 1.0921 3.0543 2.7974 2.7974 3.4928 3.4928 1.7629 1.7629 2.5774 2.5774 3.7595 3.7595 4.3381 4.3381 4.1001 3.1350 4.1001 3.1350
H9 2.1788 1.0887 2.4919 2.7856 3.4877 2.7726 4.0864 1.7629 1.7539 3.1107 3.7670 3.7970 4.3004 3.7853 5.1266 3.0240 2.2353 4.2540 3.8361
H10 2.1788 1.0887 2.4919 3.4877 2.7856 4.0864 2.7726 1.7629 1.7539 3.7670 3.1107 4.3004 3.7970 5.1266 3.7853 4.2540 3.8361 3.0240 2.2353
H11 2.1507 2.7607 3.0398 1.0937 2.7674 2.1548 4.2268 2.5774 3.1107 3.7670 2.5735 1.7491 3.0067 2.5120 4.8835 3.0671 2.5029 4.7479 4.5305
H12 2.1507 2.7607 3.0398 2.7674 1.0937 4.2268 2.1548 2.5774 3.7670 3.1107 2.5735 3.0067 1.7491 4.8835 2.5120 4.7479 4.5305 3.0671 2.5029
H13 2.1452 3.4630 2.4854 1.0923 2.6513 2.1456 4.0676 3.7595 3.7970 4.3004 1.7491 3.0067 2.3241 2.4474 4.6722 2.5299 3.0658 4.2735 4.7200
H14 2.1452 3.4630 2.4854 2.6513 1.0923 4.0676 2.1456 3.7595 4.3004 3.7970 3.0067 1.7491 2.3241 4.6722 2.4474 4.2735 4.7200 2.5299 3.0658
H15 3.5120 4.1058 3.7423 2.1678 4.6705 1.0895 6.0169 4.3381 3.7853 5.1266 2.5120 4.8835 2.4474 4.6722 6.8151 1.7603 1.7560 6.1550 6.3914
H16 3.5120 4.1058 3.7423 4.6705 2.1678 6.0169 1.0895 4.3381 5.1266 3.7853 4.8835 2.5120 4.6722 2.4474 6.8151 6.1550 6.3914 1.7603 1.7560
H17 2.8155 3.4452 2.5588 2.1712 4.1870 1.0907 5.2359 4.1001 3.0240 4.2540 3.0671 4.7479 2.5299 4.2735 1.7603 6.1550 1.7609 5.1041 5.6022
H18 2.9001 2.8512 3.1939 2.1836 4.3225 1.0887 5.4459 3.1350 2.2353 3.8361 2.5029 4.5305 3.0658 4.7200 1.7560 6.3914 1.7609 5.6022 5.5415
H19 2.8155 3.4452 2.5588 4.1870 2.1712 5.2359 1.0907 4.1001 4.2540 3.0240 4.7479 3.0671 4.2735 2.5299 6.1550 1.7603 5.1041 5.6022 1.7609
H20 2.9001 2.8512 3.1939 4.3225 2.1836 5.4459 1.0887 3.1350 3.8361 2.2353 4.5305 2.5029 4.7200 3.0658 6.3914 1.7560 5.6022 5.5415 1.7609
Maximum atom distance is 6.8151Å 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 114.749 C1 C5 C7 114.749
C2 C1 C4 111.643 C2 C1 C5 111.643
C4 C1 C5 109.952
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.420 C1 C2 H9 111.588
C1 C2 H10 111.588 C1 C4 H11 108.763
C1 C4 H13 108.413 C1 C5 H12 108.763
C1 C5 H14 108.413 C2 C1 H3 108.122
H3 C1 C4 107.649 H3 C1 C5 107.649
C4 C6 H15 110.736 C4 C6 H17 110.933
C4 C6 H18 112.055 C5 C7 H16 110.736
C5 C7 H19 110.933 C5 C7 H20 112.055
C6 C4 H11 109.459 C6 C4 H13 108.828
C7 C5 H12 109.459 C7 C5 H14 108.828
H8 C2 H9 107.876 H8 C2 H10 107.876
H9 C2 H10 107.320 H11 C4 H13 106.292
H12 C5 H14 106.292 H15 C6 H17 107.687
H15 C6 H18 107.446 H16 C7 H19 107.687
H16 C7 H20 107.446 H17 C6 H18 107.797
H19 C7 H20 107.797

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