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