return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

HF/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7772 0.0000   0.7088 0.0000 -0.3188
C2 0.0000 -0.7772 0.0000   -0.7088 0.0000 0.3188
H3 -1.0390 1.1037 0.0000   0.5803 0.0000 -1.4003
H4 1.0390 -1.1037 0.0000   -0.5803 0.0000 1.4003
C5 0.6799 1.3600 1.2569   1.5193 1.2569 0.0622
C6 0.6799 1.3600 -1.2569   1.5193 -1.2569 0.0622
C7 -0.6799 -1.3600 1.2569   -1.5193 1.2569 -0.0622
C8 -0.6799 -1.3600 -1.2569   -1.5193 -1.2569 -0.0622
H9 1.6998 0.9950 1.3477   1.6046 1.3477 1.1421
H10 1.6998 0.9950 -1.3477   1.6046 -1.3477 1.1421
H11 -1.6998 -0.9950 1.3477   -1.6046 1.3477 -1.1421
H12 -1.6998 -0.9950 -1.3477   -1.6046 -1.3477 -1.1421
H13 0.7212 2.4429 1.1975   2.5237 1.1975 -0.3443
H14 0.1508 1.1053 2.1665   1.0699 2.1665 -0.3159
H15 0.7212 2.4429 -1.1975   2.5237 -1.1975 -0.3443
H16 0.1508 1.1053 -2.1665   1.0699 -2.1665 -0.3159
H17 -0.7212 -2.4429 1.1975   -2.5237 1.1975 0.3443
H18 -0.1508 -1.1053 2.1665   -1.0699 2.1665 0.3159
H19 -0.7212 -2.4429 -1.1975   -2.5237 -1.1975 0.3443
H20 -0.1508 -1.1053 -2.1665   -1.0699 -2.1665 0.3159
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5543 1.0891 2.1488 1.5433 1.5433 2.5709 2.5709 2.1801 2.1801 2.8011 2.8011 2.1745 2.1964 2.1745 2.1964 3.5104 2.8740 3.5104 2.8740
C2 1.5543 2.1488 1.0891 2.5709 2.5709 1.5433 1.5433 2.8011 2.8011 2.1801 2.1801 3.5104 2.8740 3.5104 2.8740 2.1745 2.1964 2.1745 2.1964
H3 1.0891 2.1488 3.0316 2.1449 2.1449 2.7890 2.7890 3.0544 3.0544 2.5801 2.5801 2.5151 2.4717 2.5151 2.4717 3.7567 3.2190 3.7567 3.2190
H4 2.1488 1.0891 3.0316 2.7890 2.7890 2.1449 2.1449 2.5801 2.5801 3.0544 3.0544 3.7567 3.2190 3.7567 3.2190 2.5151 2.4717 2.5151 2.4717
C5 1.5433 2.5709 2.1449 2.7890 2.5138 3.0410 3.9455 1.0870 2.8208 3.3492 4.2418 1.0852 1.0827 2.6830 3.4734 4.0532 2.7560 4.7381 4.2997
C6 1.5433 2.5709 2.1449 2.7890 2.5138 3.9455 3.0410 2.8208 1.0870 4.2418 3.3492 2.6830 3.4734 1.0852 1.0827 4.7381 4.2997 4.0532 2.7560
C7 2.5709 1.5433 2.7890 2.1449 3.0410 3.9455 2.5138 3.3492 4.2418 1.0870 2.8208 4.0532 2.7560 4.7381 4.2997 1.0852 1.0827 2.6830 3.4734
C8 2.5709 1.5433 2.7890 2.1449 3.9455 3.0410 2.5138 4.2418 3.3492 2.8208 1.0870 4.7381 4.2997 4.0532 2.7560 2.6830 3.4734 1.0852 1.0827
H9 2.1801 2.8011 3.0544 2.5801 1.0870 2.8208 3.3492 4.2418 2.6953 3.9392 4.7730 1.7541 1.7556 3.0874 3.8420 4.2074 2.9166 4.9150 4.4928
H10 2.1801 2.8011 3.0544 2.5801 2.8208 1.0870 4.2418 3.3492 2.6953 4.7730 3.9392 3.0874 3.8420 1.7541 1.7556 4.9150 4.4928 4.2074 2.9166
H11 2.8011 2.1801 2.5801 3.0544 3.3492 4.2418 1.0870 2.8208 3.9392 4.7730 2.6953 4.2074 2.9166 4.9150 4.4928 1.7541 1.7556 3.0874 3.8420
H12 2.8011 2.1801 2.5801 3.0544 4.2418 3.3492 2.8208 1.0870 4.7730 3.9392 2.6953 4.9150 4.4928 4.2074 2.9166 3.0874 3.8420 1.7541 1.7556
H13 2.1745 3.5104 2.5151 3.7567 1.0852 2.6830 4.0532 4.7381 1.7541 3.0874 4.2074 4.9150 1.7473 2.3950 3.6648 5.0942 3.7801 5.6291 4.9665
H14 2.1964 2.8740 2.4717 3.2190 1.0827 3.4734 2.7560 4.2997 1.7556 3.8420 2.9166 4.4928 1.7473 3.6648 4.3329 3.7801 2.2311 4.9665 4.8736
H15 2.1745 3.5104 2.5151 3.7567 2.6830 1.0852 4.7381 4.0532 3.0874 1.7541 4.9150 4.2074 2.3950 3.6648 1.7473 5.6291 4.9665 5.0942 3.7801
H16 2.1964 2.8740 2.4717 3.2190 3.4734 1.0827 4.2997 2.7560 3.8420 1.7556 4.4928 2.9166 3.6648 4.3329 1.7473 4.9665 4.8736 3.7801 2.2311
H17 3.5104 2.1745 3.7567 2.5151 4.0532 4.7381 1.0852 2.6830 4.2074 4.9150 1.7541 3.0874 5.0942 3.7801 5.6291 4.9665 1.7473 2.3950 3.6648
H18 2.8740 2.1964 3.2190 2.4717 2.7560 4.2997 1.0827 3.4734 2.9166 4.4928 1.7556 3.8420 3.7801 2.2311 4.9665 4.8736 1.7473 3.6648 4.3329
H19 3.5104 2.1745 3.7567 2.5151 4.7381 4.0532 2.6830 1.0852 4.9150 4.2074 3.0874 1.7541 5.6291 4.9665 5.0942 3.7801 2.3950 3.6648 1.7473
H20 2.8740 2.1964 3.2190 2.4717 4.2997 2.7560 3.4734 1.0827 4.4928 2.9166 3.8420 1.7556 4.9665 4.8736 3.7801 2.2311 3.6648 4.3329 1.7473
Maximum atom distance is 5.6291Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 112.189 C1 C2 C8 112.189
C2 C1 C5 112.189 C2 C1 C6 112.189
C5 C1 C6 109.059 C7 C2 C8 109.059
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.445 C1 C5 H9 110.763
C1 C5 H13 110.426 C1 C5 H14 112.336
C1 C6 H10 110.763 C1 C6 H15 110.426
C1 C6 H16 112.336 C2 C1 H3 107.445
C2 C7 H11 110.763 C2 C7 H17 110.426
C2 C7 H18 112.336 C2 C8 H12 110.763
C2 C8 H19 110.426 C2 C8 H20 112.336
H3 C1 C5 107.884 H3 C1 C6 107.884
H4 C2 C7 107.884 H4 C2 C8 107.884
H9 C5 H13 107.699 H9 C5 H14 108.023
H10 C6 H15 107.699 H10 C6 H16 108.023
H11 C7 H17 107.699 H11 C7 H18 108.023
H12 C8 H19 107.699 H12 C8 H20 108.023
H13 C5 H14 107.415 H15 C6 H16 107.415
H17 C7 H18 107.415 H19 C8 H20 107.415

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