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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

MP2/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.9494 -0.6351 0.2745   2.9435 -0.6574 0.2849
H2 -2.2009 0.0415 -1.2030   2.2055 0.0258 -1.1948
H3 -2.1943 0.9802 0.3187   2.2004 0.9635 0.3274
C4 -2.1020 -0.0352 -0.1041   2.1020 -0.0509 -0.0964
H5 -0.7674 -1.7493 -0.0511   0.7544 -1.7550 -0.0495
H6 -0.6422 -0.7006 1.3802   0.6318 -0.7063 1.3821
C7 -0.7546 -0.6916 0.2776   0.7484 -0.6974 0.2799
H8 0.3553 -0.0059 -1.4454   -0.3500 -0.0023 -1.4467
C9 0.4832 -0.0039 -0.3440   -0.4819 -0.0000 -0.3457
H10 -0.2231 2.0844 -0.1937   0.2395 2.0828 -0.1915
H11 1.5498 1.9120 -0.2939   -1.5343 1.9237 -0.2983
H12 0.6998 1.5073 1.2284   -0.6929 1.5117 1.2269
C13 0.6309 1.4613 0.1245   -0.6203 1.4659 0.1232
H14 2.6527 -0.3447 -0.4695   -2.6534 -0.3245 -0.4795
H15 1.6850 -1.8465 -0.3533   -1.6975 -1.8336 -0.3608
H16 1.9222 -0.8199 1.0930   -1.9323 -0.8062 1.0853
C17 1.7613 -0.8012 -0.0015   -1.7672 -0.7880 -0.0085
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 C9 H10 H11 H12 C13 H14 H15 H16 C17
H1 1.7892 1.7836 1.1052 2.4716 2.5593 2.1955 3.7782 3.5445 3.8792 5.2013 4.3377 4.1516 5.6587 4.8311 4.9433 4.7217
H2 1.7892 1.7879 1.1060 2.5668 3.1070 2.1957 2.5680 2.8185 3.0172 4.2886 4.0588 3.4346 4.9238 4.4031 4.7972 4.2252
H3 1.7836 1.7879 1.1038 3.1021 2.5221 2.2067 3.2534 2.9286 2.3168 3.9066 3.0791 2.8724 5.0863 4.8468 4.5592 4.3500
C4 1.1052 1.1060 1.1038 2.1730 2.1856 1.5466 2.7996 2.5964 2.8339 4.1428 3.4648 3.1241 4.7787 4.2053 4.2712 3.9398
H5 2.4716 2.5668 3.1021 2.1730 1.7788 1.1077 2.4987 2.1670 3.8748 4.3397 3.7940 3.5063 3.7208 2.4729 3.0670 2.7010
H6 2.5593 3.1070 2.5221 2.1856 1.7788 1.1084 3.0760 2.1737 3.2264 3.7991 2.5882 2.8056 3.7953 3.1200 2.5832 2.7742
C7 2.1955 2.1957 2.2067 1.5466 1.1077 1.1084 2.1612 1.5464 2.8654 3.5235 2.8025 2.5647 3.5054 2.7720 2.8012 2.5337
H8 3.7782 2.5680 3.2534 2.7996 2.4987 3.0760 2.1612 1.1088 2.5041 2.5359 3.0915 2.1664 2.5190 2.5197 3.0922 2.1667
C9 3.5445 2.8185 2.9286 2.5964 2.1670 2.1737 1.5464 1.1088 2.2096 2.1933 2.1916 1.5454 2.1997 2.2000 2.1912 1.5449
H10 3.8792 3.0172 2.3168 2.8339 3.8748 3.2264 2.8654 2.5041 2.2096 1.7841 1.7909 1.1040 3.7745 4.3725 3.8332 3.5074
H11 5.2013 4.2886 3.9066 4.1428 4.3397 3.7991 3.5235 2.5359 2.1933 1.7841 1.7899 1.1057 2.5179 3.7614 3.0863 2.7371
H12 4.3377 4.0588 3.0791 3.4648 3.7940 2.5882 2.8025 3.0915 2.1916 1.7909 1.7899 1.1070 3.1823 3.8367 2.6322 2.8229
C13 4.1516 3.4346 2.8724 3.1241 3.5063 2.8056 2.5647 2.1664 1.5454 1.1040 1.1057 1.1070 2.7753 3.5045 2.7946 2.5323
H14 5.6587 4.9238 5.0863 4.7787 3.7208 3.7953 3.5054 2.5190 2.1997 3.7745 2.5179 3.1823 2.7753 1.7903 1.7891 1.1054
H15 4.8311 4.4031 4.8468 4.2053 2.4729 3.1200 2.7720 2.5197 2.2000 4.3725 3.7614 3.8367 3.5045 1.7903 1.7894 1.1056
H16 4.9433 4.7972 4.5592 4.2712 3.0670 2.5832 2.8012 3.0922 2.1912 3.8332 3.0863 2.6322 2.7946 1.7891 1.7894 1.1064
C17 4.7217 4.2252 4.3500 3.9398 2.7010 2.7742 2.5337 2.1667 1.5449 3.5074 2.7371 2.8229 2.5323 1.1054 1.1056 1.1064
Maximum atom distance is 5.6587Å 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 114.167 C7 C9 C13 112.103
C7 C9 C17 110.096 C13 C9 C17 110.065
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 108.029 H1 C4 H3 107.697
H1 C4 C7 110.676 H2 C4 H3 108.015
H2 C4 C7 110.644 H3 C4 C7 111.640
C4 C7 H5 108.782 C4 C7 H6 109.715
H5 C7 H6 106.774 H5 C7 C9 108.335
H6 C7 C9 108.803 C7 C9 H8 107.825
H8 C9 C13 108.291 H8 C9 C17 108.345
C9 C13 H10 111.953 C9 C13 H11 110.556
C9 C13 H12 110.341 C9 C17 H14 111.110
C9 C17 H15 111.124 C9 C17 H16 110.388
H10 C13 H11 107.683 H10 C13 H12 108.189
H11 C13 H12 107.983 H14 C17 H15 108.138
H14 C17 H16 107.968 H15 C17 H16 107.990

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