|
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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9291 |
-0.6092 |
0.2990 |
|
-2.9347 |
-0.5872 |
0.2880 |
| H2 |
-2.2065 |
-0.0049 |
-1.1970 |
|
-2.2020 |
0.0120 |
-1.2052 |
| H3 |
-2.1776 |
0.9867 |
0.2666 |
|
-2.1711 |
1.0029 |
0.2588 |
| C4 |
-2.0903 |
-0.0368 |
-0.1085 |
|
-2.0901 |
-0.0210 |
-0.1163 |
| H5 |
-0.7640 |
-1.7308 |
-0.0224 |
|
-0.7769 |
-1.7250 |
-0.0257 |
| H6 |
-0.6519 |
-0.6725 |
1.3743 |
|
-0.6620 |
-0.6680 |
1.3717 |
| C7 |
-0.7550 |
-0.6765 |
0.2810 |
|
-0.7610 |
-0.6709 |
0.2780 |
| H8 |
0.3525 |
-0.0043 |
-1.4251 |
|
0.3578 |
-0.0065 |
-1.4238 |
| C9 |
0.4817 |
-0.0031 |
-0.3336 |
|
0.4829 |
-0.0066 |
-0.3318 |
| H10 |
-0.2212 |
2.0660 |
-0.1676 |
|
-0.2051 |
2.0677 |
-0.1679 |
| H11 |
1.5313 |
1.9042 |
-0.3167 |
|
1.5467 |
1.8927 |
-0.3105 |
| H12 |
0.7355 |
1.5060 |
1.2126 |
|
0.7423 |
1.5001 |
1.2157 |
| C13 |
0.6362 |
1.4521 |
0.1223 |
|
0.6466 |
1.4473 |
0.1250 |
| H14 |
2.6311 |
-0.3570 |
-0.4710 |
|
2.6301 |
-0.3766 |
-0.4614 |
| H15 |
1.6659 |
-1.8375 |
-0.3598 |
|
1.6533 |
-1.8498 |
-0.3542 |
| H16 |
1.9175 |
-0.8337 |
1.0761 |
|
1.9071 |
-0.8484 |
1.0830 |
| C17 |
1.7468 |
-0.8046 |
-0.0060 |
|
1.7407 |
-0.8177 |
0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7679 |
1.7643 |
1.0942 |
2.4595 |
2.5192 |
2.1753 |
3.7560 |
3.5216 |
3.8350 |
5.1567 |
4.3288 |
4.1221 |
5.6189 |
4.8017 |
4.9136 |
4.6899 |
| H2 |
1.7679 |
| 1.7681 |
1.0952 |
2.5376 |
3.0781 |
2.1778 |
2.5692 |
2.8235 |
3.0479 |
4.2884 |
4.0920 |
3.4560 |
4.9044 |
4.3652 |
4.7813 |
4.2055 |
| H3 |
1.7643 |
1.7681 |
|
1.0935 |
3.0767 |
2.5115 |
2.1887 |
3.2008 |
2.9003 |
2.2762 |
3.8650 |
3.1065 |
2.8556 |
5.0471 |
4.8104 |
4.5539 |
4.3225 |
| C4 |
1.0942 |
1.0952 |
1.0935 |
| 2.1532 |
2.1615 |
1.5311 |
2.7753 |
2.5821 |
2.8141 |
4.1143 |
3.4801 |
3.1151 |
4.7461 |
4.1731 |
4.2545 |
3.9146 |
| H5 |
2.4595 |
2.5376 |
3.0767 |
2.1532 |
| 1.7559 |
1.0971 |
2.4890 |
2.1526 |
3.8382 |
4.3091 |
3.7750 |
3.4803 |
3.6899 |
2.4555 |
3.0334 |
2.6763 |
| H6 |
2.5192 |
3.0781 |
2.5115 |
2.1615 |
1.7559 |
|
1.0982 |
3.0483 |
2.1564 |
3.1722 |
3.7769 |
2.5878 |
2.7822 |
3.7793 |
3.1203 |
2.5916 |
2.7707 |
| C7 |
2.1753 |
2.1778 |
2.1887 |
1.5311 |
1.0971 |
1.0982 |
| 2.1422 |
1.5364 |
2.8298 |
3.4992 |
2.8022 |
2.5478 |
3.4832 |
2.7602 |
2.7926 |
2.5214 |
| H8 |
3.7560 |
2.5692 |
3.2008 |
2.7753 |
2.4890 |
3.0483 |
2.1422 |
|
1.0991 |
2.4893 |
2.5021 |
3.0634 |
2.1438 |
2.4953 |
2.4941 |
3.0648 |
2.1443 |
| C9 |
3.5216 |
2.8235 |
2.9003 |
2.5821 |
2.1526 |
2.1564 |
1.5364 |
1.0991 |
| 2.1915 |
2.1771 |
2.1753 |
1.5327 |
2.1826 |
2.1836 |
2.1768 |
1.5330 |
| H10 |
3.8350 |
3.0479 |
2.2762 |
2.8141 |
3.8382 |
3.1722 |
2.8298 |
2.4893 |
2.1915 |
| 1.7663 |
1.7703 |
1.0936 |
3.7548 |
4.3400 |
3.8117 |
3.4842 |
| H11 |
5.1567 |
4.2884 |
3.8650 |
4.1143 |
4.3091 |
3.7769 |
3.4992 |
2.5021 |
2.1771 |
1.7663 |
| 1.7693 |
1.0947 |
2.5192 |
3.7443 |
3.0960 |
2.7350 |
| H12 |
4.3288 |
4.0920 |
3.1065 |
3.4801 |
3.7750 |
2.5878 |
2.8022 |
3.0634 |
2.1753 |
1.7703 |
1.7693 |
|
1.0962 |
3.1462 |
3.8101 |
2.6248 |
2.8011 |
| C13 |
4.1221 |
3.4560 |
2.8556 |
3.1151 |
3.4803 |
2.7822 |
2.5478 |
2.1438 |
1.5327 |
1.0936 |
1.0947 |
1.0962 |
| 2.7577 |
3.4805 |
2.7886 |
2.5185 |
| H14 |
5.6189 |
4.9044 |
5.0471 |
4.7461 |
3.6899 |
3.7793 |
3.4832 |
2.4953 |
2.1826 |
3.7548 |
2.5192 |
3.1462 |
2.7577 |
| 1.7708 |
1.7692 |
1.0947 |
| H15 |
4.8017 |
4.3652 |
4.8104 |
4.1731 |
2.4555 |
3.1203 |
2.7602 |
2.4941 |
2.1836 |
4.3400 |
3.7443 |
3.8101 |
3.4805 |
1.7708 |
| 1.7700 |
1.0948 |
| H16 |
4.9136 |
4.7813 |
4.5539 |
4.2545 |
3.0334 |
2.5916 |
2.7926 |
3.0648 |
2.1768 |
3.8117 |
3.0960 |
2.6248 |
2.7886 |
1.7692 |
1.7700 |
|
1.0959 |
| C17 |
4.6899 |
4.2055 |
4.3225 |
3.9146 |
2.6763 |
2.7707 |
2.5214 |
2.1443 |
1.5330 |
3.4842 |
2.7350 |
2.8011 |
2.5185 |
1.0947 |
1.0948 |
1.0959 |
|
Maximum atom distance is 5.6189Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
114.653 |
|
C7 |
C9 |
C13 |
112.228 |
|
C7 |
C9 |
C17 |
110.463 |
|
C13 |
C9 |
C17 |
110.469 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
107.703 |
|
H1 |
C4 |
H3 |
107.501 |
|
H1 |
C4 |
C7 |
110.810 |
|
H2 |
C4 |
H3 |
107.772 |
|
H2 |
C4 |
C7 |
110.948 |
|
H3 |
C4 |
C7 |
111.924 |
|
C4 |
C7 |
H5 |
108.905 |
|
C4 |
C7 |
H6 |
109.488 |
|
H5 |
C7 |
H6 |
106.235 |
|
H5 |
C7 |
C9 |
108.497 |
|
H6 |
C7 |
C9 |
108.728 |
|
C7 |
C9 |
H8 |
107.586 |
|
H8 |
C9 |
C13 |
107.951 |
|
H8 |
C9 |
C17 |
107.975 |
|
C9 |
C13 |
H10 |
112.034 |
|
C9 |
C13 |
H11 |
110.806 |
|
C9 |
C13 |
H12 |
110.584 |
|
C9 |
C17 |
H14 |
111.228 |
|
C9 |
C17 |
H15 |
111.298 |
|
C9 |
C17 |
H16 |
110.692 |
|
H10 |
C13 |
H11 |
107.635 |
|
H10 |
C13 |
H12 |
107.889 |
|
H11 |
C13 |
H12 |
107.724 |
|
H14 |
C17 |
H15 |
107.950 |
|
H14 |
C17 |
H16 |
107.727 |
|
H15 |
C17 |
H16 |
107.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.