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 C5H12 (Butane, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 INChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.9417 -0.5889 0.3086   2.9359 -0.6115 0.3191
H2 -2.2192 -0.0338 -1.2058   2.2232 -0.0501 -1.1977
H3 -2.1892 1.0037 0.2249   2.1960 0.9868 0.2334
C4 -2.1002 -0.0324 -0.1161   2.1003 -0.0483 -0.1085
H5 -0.7721 -1.7221 0.0153   0.7589 -1.7279 0.0172
H6 -0.6680 -0.6373 1.3889   0.6580 -0.6431 1.3910
C7 -0.7645 -0.6603 0.2941   0.7584 -0.6662 0.2965
H8 0.3438 -0.0031 -1.4207   -0.3387 0.0002 -1.4219
C9 0.4809 -0.0027 -0.3289   -0.4797 0.0011 -0.3306
H10 -0.1878 2.0817 -0.1556   0.2042 2.0803 -0.1539
H11 1.5587 1.8938 -0.3302   -1.5430 1.9058 -0.3349
H12 0.7808 1.5118 1.2110   -0.7736 1.5172 1.2089
C13 0.6636 1.4533 0.1217   -0.6529 1.4583 0.1200
H14 2.6270 -0.3901 -0.4826   -2.6281 -0.3698 -0.4924
H15 1.6413 -1.8562 -0.3676   -1.6541 -1.8435 -0.3745
H16 1.9198 -0.8607 1.0680   -1.9302 -0.8465 1.0605
C17 1.7379 -0.8244 -0.0132   -1.7441 -0.8111 -0.0199
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 C9 H10 H11 H12 C13 H14 H15 H16 C17
H1 1.7674 1.7634 1.0947 2.4652 2.5177 2.1784 3.7588 3.5304 3.8642 5.1793 4.3685 4.1477 5.6281 4.8028 4.9279 4.6966
H2 1.7674 1.7675 1.0962 2.5368 3.0827 2.1813 2.5722 2.8390 3.1153 4.3306 4.1508 3.5049 4.9127 4.3505 4.7943 4.2079
H3 1.7634 1.7675 1.0944 3.0792 2.5223 2.1917 3.1840 2.9067 2.3049 3.8919 3.1704 2.8899 5.0635 4.8169 4.5903 4.3384
C4 1.0947 1.0962 1.0944 2.1531 2.1638 1.5318 2.7705 2.5900 2.8510 4.1404 3.5278 3.1468 4.7548 4.1699 4.2718 3.9203
H5 2.4652 2.5368 3.0792 2.1531 1.7533 1.0978 2.5025 2.1551 3.8522 4.3159 3.7814 3.4865 3.6846 2.4473 3.0161 2.6659
H6 2.5177 3.0827 2.5223 2.1638 1.7533 1.0993 3.0528 2.1618 3.1638 3.7842 2.5980 2.7838 3.7974 3.1470 2.6171 2.7909
C7 2.1784 2.1813 2.1917 1.5318 1.0978 1.0993 2.1449 1.5399 2.8379 3.5086 2.8190 2.5567 3.4897 2.7669 2.8008 2.5266
H8 3.7588 2.5722 3.1840 2.7705 2.5025 3.0528 2.1449 1.1004 2.4959 2.5026 3.0678 2.1453 2.4985 2.4953 3.0680 2.1446
C9 3.5304 2.8390 2.9067 2.5900 2.1551 2.1618 1.5399 1.1004 2.1959 2.1814 2.1806 1.5351 2.1862 2.1871 2.1812 1.5346
H10 3.8642 3.1153 2.3049 2.8510 3.8522 3.1638 2.8379 2.4959 2.1959 1.7652 1.7693 1.0939 3.7602 4.3472 3.8206 3.4892
H11 5.1793 4.3306 3.8919 4.1404 4.3159 3.7842 3.5086 2.5026 2.1814 1.7652 1.7681 1.0952 2.5260 3.7512 3.1101 2.7426
H12 4.3685 4.1508 3.1704 3.5278 3.7814 2.5980 2.8190 3.0678 2.1806 1.7693 1.7681 1.0971 3.1455 3.8179 2.6357 2.8059
C13 4.1477 3.5049 2.8899 3.1468 3.4865 2.7838 2.5567 2.1453 1.5351 1.0939 1.0952 1.0971 2.7601 3.4855 2.7979 2.5221
H14 5.6281 4.9127 5.0635 4.7548 3.6846 3.7974 3.4897 2.4985 2.1862 3.7602 2.5260 3.1455 2.7601 1.7704 1.7680 1.0952
H15 4.8028 4.3505 4.8169 4.1699 2.4473 3.1470 2.7669 2.4953 2.1871 4.3472 3.7512 3.8179 3.4855 1.7704 1.7690 1.0952
H16 4.9279 4.7943 4.5903 4.2718 3.0161 2.6171 2.8008 3.0680 2.1812 3.8206 3.1101 2.6357 2.7979 1.7680 1.7690 1.0970
C17 4.6966 4.2079 4.3384 3.9203 2.6659 2.7909 2.5266 2.1446 1.5346 3.4892 2.7426 2.8059 2.5221 1.0952 1.0952 1.0970
Maximum atom distance is 5.6281Å between atoms H1 and H14.
picture of Butane, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 C7 C9 114.898 C7 C9 C13 112.447
C7 C9 C17 110.514 C13 C9 C17 110.544
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 107.588 H1 C4 H3 107.382
H1 C4 C7 110.881 H2 C4 H3 107.658
H2 C4 C7 111.092 H3 C4 C7 112.035
C4 C7 H5 108.809 C4 C7 H6 109.489
H5 C7 H6 106.023 H5 C7 C9 108.445
H6 C7 C9 108.804 C7 C9 H8 107.476
H8 C9 C13 107.836 H8 C9 C17 107.831
C9 C13 H10 112.140 C9 C13 H11 110.900
C9 C13 H12 110.765 C9 C17 H14 111.322
C9 C17 H15 111.410 C9 C17 H16 110.854
H10 C13 H11 107.511 H10 C13 H12 107.759
H11 C13 H12 107.573 H14 C17 H15 107.848
H14 C17 H16 107.581 H15 C17 H16 107.649

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