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Geometry for C5H10 (1-Butene, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9990 1.3251 0.0219   0.9816 1.3381 0.0176
H2 0.3779 1.8843 -0.6819   0.3520 1.8878 -0.6860
H3 2.0370 1.4292 -0.2903   2.0176 1.4552 -0.2968
H4 0.8832 1.8113 0.9949   0.8614 1.8245 0.9900
C5 -1.9138 0.0851 -0.3933   -1.9155 0.0594 -0.3897
H6 -1.8819 1.1662 -0.5314   -1.8980 1.1406 -0.5299
H7 -2.9026 -0.1670 -0.0079   -2.9002 -0.2048 -0.0020
H8 -1.8051 -0.3812 -1.3735   -1.8026 -0.4072 -1.3694
C9 -0.8198 -0.4019 0.5676   -0.8134 -0.4115 0.5699
H10 -0.9342 -1.4754 0.7268   -0.9134 -1.4861 0.7312
H11 -0.9698 0.0767 1.5416   -0.9678 0.0669 1.5433
C12 0.5867 -0.1204 0.0953   0.5884 -0.1125 0.0944
C13 1.4214 -1.1040 -0.2313   1.4353 -1.0857 -0.2321
H14 1.1241 -2.1432 -0.1693   1.1517 -2.1286 -0.1677
H15 2.4303 -0.9050 -0.5699   2.4408 -0.8742 -0.5730
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 C13 H14 H15
C1 1.0926 1.0890 1.0939 3.1928 2.9378 4.1772 3.5667 2.5667 3.4751 2.7828 1.5049 2.4785 3.4758 2.7152
H2 1.0926 1.7643 1.7528 2.9279 2.3760 3.9273 3.2213 2.8675 3.8721 3.1667 2.1602 3.1971 4.1280 3.4648
H3 1.0890 1.7643 1.7689 4.1744 3.9351 5.1988 4.3832 3.5000 4.2777 3.7718 2.1572 2.6076 3.6892 2.3836
H4 1.0939 1.7528 1.7689 3.5680 3.2237 4.3877 4.2005 2.8251 3.7653 2.5965 2.1515 3.2082 4.1294 3.4958
C5 3.1928 2.9279 4.1744 3.5680 1.0904 1.0908 1.0909 1.5353 2.1562 2.1528 2.5560 3.5445 3.7741 4.4590
H6 2.9378 2.3760 3.9351 3.2237 1.0904 1.7587 1.7634 2.1897 3.0755 2.5132 2.8534 4.0194 4.4854 4.7840
H7 4.1772 3.9273 5.1988 4.3877 1.0908 1.7587 1.7650 2.1736 2.4752 2.4892 3.4911 4.4300 4.4884 5.4130
H8 3.5667 3.2213 4.3832 4.2005 1.0909 1.7634 1.7650 2.1770 2.5233 3.0668 2.8189 3.4982 3.6242 4.3427
C9 2.5667 2.8675 3.5000 2.8251 1.5353 2.1897 2.1736 2.1770 1.0912 1.0955 1.5101 2.4808 2.7118 3.4800
H10 3.4751 3.8721 4.2777 3.7653 2.1562 3.0755 2.4752 2.5233 1.0912 1.7533 2.1325 2.5700 2.3421 3.6505
H11 2.7828 3.1667 3.7718 2.5965 2.1528 2.5132 2.4892 3.0668 1.0955 1.7533 2.1339 3.2024 3.4985 4.1211
C12 1.5049 2.1602 2.1572 2.1515 2.5560 2.8534 3.4911 2.8189 1.5101 2.1325 2.1339 1.3308 2.1096 2.1112
C13 2.4785 3.1971 2.6076 3.2082 3.5445 4.0194 4.4300 3.4982 2.4808 2.5700 3.2024 1.3308 1.0827 1.0826
H14 3.4758 4.1280 3.6892 4.1294 3.7741 4.4854 4.4884 3.6242 2.7118 2.3421 3.4985 2.1096 1.0827 1.8439
H15 2.7152 3.4648 2.3836 3.4958 4.4590 4.7840 5.4130 4.3427 3.4800 3.6505 4.1211 2.1112 1.0826 1.8439
Maximum atom distance is 5.4130Å between atoms H7 and H15.
picture of 1-Butene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C12 C9 116.709 C1 C12 C13 121.743
C5 C9 C12 114.125 C9 C12 C13 121.547
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 107.952 H2 C1 H4 106.580
H2 C1 C12 111.550 H3 C1 H4 108.262
H3 C1 C12 111.529 H4 C1 C12 110.768
C5 C9 H10 109.183 C5 C9 H11 108.678
H6 C5 H7 107.478 H6 C5 H8 107.881
H6 C5 C9 111.897 H7 C5 H8 107.998
H7 C5 C9 110.582 H8 C5 C9 110.844
H10 C9 H11 106.606 H10 C9 C12 109.063
H11 C9 C12 108.918 C12 C13 H14 121.541
C12 C13 H15 121.699 H14 C13 H15 116.760

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