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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 C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7761 |
0.0000 |
|
0.0000 |
0.0000 |
0.7761 |
| C2 |
0.0000 |
-0.7761 |
0.0000 |
|
0.0000 |
0.0000 |
-0.7761 |
| H3 |
-1.0589 |
1.1088 |
0.0000 |
|
0.4385 |
-0.9639 |
1.1088 |
| H4 |
1.0589 |
-1.1088 |
0.0000 |
|
-0.4385 |
0.9639 |
-1.1088 |
| C5 |
0.6898 |
1.3523 |
1.2596 |
|
0.8609 |
1.1495 |
1.3523 |
| C6 |
0.6898 |
1.3523 |
-1.2596 |
|
-1.4322 |
0.1063 |
1.3523 |
| C7 |
-0.6898 |
-1.3523 |
1.2596 |
|
1.4322 |
-0.1063 |
-1.3523 |
| C8 |
-0.6898 |
-1.3523 |
-1.2596 |
|
-0.8609 |
-1.1495 |
-1.3523 |
| H9 |
1.7210 |
0.9598 |
1.3478 |
|
0.5142 |
2.1246 |
0.9598 |
| H10 |
1.7210 |
0.9598 |
-1.3478 |
|
-1.9394 |
1.0084 |
0.9598 |
| H11 |
-1.7210 |
-0.9598 |
1.3478 |
|
1.9394 |
-1.0084 |
-0.9598 |
| H12 |
-1.7210 |
-0.9598 |
-1.3478 |
|
-0.5142 |
-2.1246 |
-0.9598 |
| H13 |
0.7502 |
2.4540 |
1.1951 |
|
0.7771 |
1.1777 |
2.4540 |
| H14 |
0.1458 |
1.1023 |
2.1859 |
|
1.9293 |
1.0379 |
1.1023 |
| H15 |
0.7502 |
2.4540 |
-1.1951 |
|
-1.3984 |
0.1880 |
2.4540 |
| H16 |
0.1458 |
1.1023 |
-2.1859 |
|
-2.0501 |
-0.7724 |
1.1023 |
| H17 |
-0.7502 |
-2.4540 |
1.1951 |
|
1.3984 |
-0.1880 |
-2.4540 |
| H18 |
-0.1458 |
-1.1023 |
2.1859 |
|
2.0501 |
0.7724 |
-1.1023 |
| H19 |
-0.7502 |
-2.4540 |
-1.1951 |
|
-0.7771 |
-1.1777 |
-2.4540 |
| H20 |
-0.1458 |
-1.1023 |
-2.1859 |
|
-1.9293 |
-1.0379 |
-1.1023 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5521 |
1.1100 |
2.1619 |
1.5474 |
1.5474 |
2.5676 |
2.5676 |
2.1936 |
2.1936 |
2.7913 |
2.7913 |
2.1924 |
2.2149 |
2.1924 |
2.2149 |
3.5248 |
2.8857 |
3.5248 |
2.8857 |
| C2 |
1.5521 |
| 2.1619 |
1.1100 |
2.5676 |
2.5676 |
1.5474 |
1.5474 |
2.7913 |
2.7913 |
2.1936 |
2.1936 |
3.5248 |
2.8857 |
3.5248 |
2.8857 |
2.1924 |
2.2149 |
2.1924 |
2.2149 |
| H3 |
1.1100 |
2.1619 |
| 3.0664 |
2.1689 |
2.1689 |
2.7893 |
2.7893 |
3.0930 |
3.0930 |
2.5562 |
2.5562 |
2.5516 |
2.4959 |
2.5516 |
2.4959 |
3.7706 |
3.2405 |
3.7706 |
3.2405 |
| H4 |
2.1619 |
1.1100 |
3.0664 |
| 2.7893 |
2.7893 |
2.1689 |
2.1689 |
2.5562 |
2.5562 |
3.0930 |
3.0930 |
3.7706 |
3.2405 |
3.7706 |
3.2405 |
2.5516 |
2.4959 |
2.5516 |
2.4959 |
| C5 |
1.5474 |
2.5676 |
2.1689 |
2.7893 |
| 2.5192 |
3.0362 |
3.9453 |
1.1068 |
2.8312 |
3.3415 |
4.2375 |
1.1052 |
1.1029 |
2.6912 |
3.4971 |
4.0701 |
2.7534 |
4.7526 |
4.3122 |
| C6 |
1.5474 |
2.5676 |
2.1689 |
2.7893 |
2.5192 |
| 3.9453 |
3.0362 |
2.8312 |
1.1068 |
4.2375 |
3.3415 |
2.6912 |
3.4971 |
1.1052 |
1.1029 |
4.7526 |
4.3122 |
4.0701 |
2.7534 |
| C7 |
2.5676 |
1.5474 |
2.7893 |
2.1689 |
3.0362 |
3.9453 |
| 2.5192 |
3.3415 |
4.2375 |
1.1068 |
2.8312 |
4.0701 |
2.7534 |
4.7526 |
4.3122 |
1.1052 |
1.1029 |
2.6912 |
3.4971 |
| C8 |
2.5676 |
1.5474 |
2.7893 |
2.1689 |
3.9453 |
3.0362 |
2.5192 |
| 4.2375 |
3.3415 |
2.8312 |
1.1068 |
4.7526 |
4.3122 |
4.0701 |
2.7534 |
2.6912 |
3.4971 |
1.1052 |
1.1029 |
| H9 |
2.1936 |
2.7913 |
3.0930 |
2.5562 |
1.1068 |
2.8312 |
3.3415 |
4.2375 |
| 2.6956 |
3.9411 |
4.7747 |
1.7884 |
1.7899 |
3.1050 |
3.8715 |
4.2171 |
2.9051 |
4.9221 |
4.4971 |
| H10 |
2.1936 |
2.7913 |
3.0930 |
2.5562 |
2.8312 |
1.1068 |
4.2375 |
3.3415 |
2.6956 |
| 4.7747 |
3.9411 |
3.1050 |
3.8715 |
1.7884 |
1.7899 |
4.9221 |
4.4971 |
4.2171 |
2.9051 |
| H11 |
2.7913 |
2.1936 |
2.5562 |
3.0930 |
3.3415 |
4.2375 |
1.1068 |
2.8312 |
3.9411 |
4.7747 |
| 2.6956 |
4.2171 |
2.9051 |
4.9221 |
4.4971 |
1.7884 |
1.7899 |
3.1050 |
3.8715 |
| H12 |
2.7913 |
2.1936 |
2.5562 |
3.0930 |
4.2375 |
3.3415 |
2.8312 |
1.1068 |
4.7747 |
3.9411 |
2.6956 |
| 4.9221 |
4.4971 |
4.2171 |
2.9051 |
3.1050 |
3.8715 |
1.7884 |
1.7899 |
| H13 |
2.1924 |
3.5248 |
2.5516 |
3.7706 |
1.1052 |
2.6912 |
4.0701 |
4.7526 |
1.7884 |
3.1050 |
4.2171 |
4.9221 |
| 1.7816 |
2.3901 |
3.6910 |
5.1322 |
3.7989 |
5.6615 |
4.9881 |
| H14 |
2.2149 |
2.8857 |
2.4959 |
3.2405 |
1.1029 |
3.4971 |
2.7534 |
4.3122 |
1.7899 |
3.8715 |
2.9051 |
4.4971 |
1.7816 |
| 3.6910 |
4.3718 |
3.7989 |
2.2238 |
4.9881 |
4.9048 |
| H15 |
2.1924 |
3.5248 |
2.5516 |
3.7706 |
2.6912 |
1.1052 |
4.7526 |
4.0701 |
3.1050 |
1.7884 |
4.9221 |
4.2171 |
2.3901 |
3.6910 |
| 1.7816 |
5.6615 |
4.9881 |
5.1322 |
3.7989 |
| H16 |
2.2149 |
2.8857 |
2.4959 |
3.2405 |
3.4971 |
1.1029 |
4.3122 |
2.7534 |
3.8715 |
1.7899 |
4.4971 |
2.9051 |
3.6910 |
4.3718 |
1.7816 |
| 4.9881 |
4.9048 |
3.7989 |
2.2238 |
| H17 |
3.5248 |
2.1924 |
3.7706 |
2.5516 |
4.0701 |
4.7526 |
1.1052 |
2.6912 |
4.2171 |
4.9221 |
1.7884 |
3.1050 |
5.1322 |
3.7989 |
5.6615 |
4.9881 |
| 1.7816 |
2.3901 |
3.6910 |
| H18 |
2.8857 |
2.2149 |
3.2405 |
2.4959 |
2.7534 |
4.3122 |
1.1029 |
3.4971 |
2.9051 |
4.4971 |
1.7899 |
3.8715 |
3.7989 |
2.2238 |
4.9881 |
4.9048 |
1.7816 |
| 3.6910 |
4.3718 |
| H19 |
3.5248 |
2.1924 |
3.7706 |
2.5516 |
4.7526 |
4.0701 |
2.6912 |
1.1052 |
4.9221 |
4.2171 |
3.1050 |
1.7884 |
5.6615 |
4.9881 |
5.1322 |
3.7989 |
2.3901 |
3.6910 |
| 1.7816 |
| H20 |
2.8857 |
2.2149 |
3.2405 |
2.4959 |
4.3122 |
2.7534 |
3.4971 |
1.1029 |
4.4971 |
2.9051 |
3.8715 |
1.7899 |
4.9881 |
4.9048 |
3.7989 |
2.2238 |
3.6910 |
4.3718 |
1.7816 |
|
Maximum atom distance is 5.6615Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.864 |
|
C1 |
C2 |
C8 |
111.864 |
|
C2 |
C1 |
C5 |
111.864 |
|
C2 |
C1 |
C6 |
111.864 |
|
C5 |
C1 |
C6 |
108.976 |
|
C7 |
C2 |
C8 |
108.976 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.444 |
|
C1 |
C5 |
H9 |
110.371 |
|
C1 |
C5 |
H13 |
110.367 |
|
C1 |
C5 |
H14 |
112.291 |
|
C1 |
C6 |
H10 |
110.371 |
|
C1 |
C6 |
H15 |
110.367 |
|
C1 |
C6 |
H16 |
112.291 |
|
C2 |
C1 |
H3 |
107.444 |
|
C2 |
C7 |
H11 |
110.371 |
|
C2 |
C7 |
H17 |
110.367 |
|
C2 |
C7 |
H18 |
112.291 |
|
C2 |
C8 |
H12 |
110.371 |
|
C2 |
C8 |
H19 |
110.367 |
|
C2 |
C8 |
H20 |
112.291 |
|
H3 |
C1 |
C5 |
108.279 |
|
H3 |
C1 |
C6 |
108.279 |
|
H4 |
C2 |
C7 |
108.279 |
|
H4 |
C2 |
C8 |
108.279 |
|
H9 |
C5 |
H13 |
107.893 |
|
H9 |
C5 |
H14 |
108.192 |
|
H10 |
C6 |
H15 |
107.893 |
|
H10 |
C6 |
H16 |
108.192 |
|
H11 |
C7 |
H17 |
107.893 |
|
H11 |
C7 |
H18 |
108.192 |
|
H12 |
C8 |
H19 |
107.893 |
|
H12 |
C8 |
H20 |
108.192 |
|
H13 |
C5 |
H14 |
107.577 |
|
H15 |
C6 |
H16 |
107.577 |
|
H17 |
C7 |
H18 |
107.577 |
|
H19 |
C8 |
H20 |
107.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.