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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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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
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9964 |
-0.5778 |
0.3248 |
|
2.9909 |
-0.6000 |
0.3358 |
| H2 |
-2.2541 |
-0.0793 |
-1.2337 |
|
2.2581 |
-0.0956 |
-1.2252 |
| H3 |
-2.2141 |
1.0306 |
0.1788 |
|
2.2210 |
1.0142 |
0.1874 |
| C4 |
-2.1463 |
-0.0309 |
-0.1312 |
|
2.1465 |
-0.0467 |
-0.1231 |
| H5 |
-0.7940 |
-1.7500 |
0.0533 |
|
0.7808 |
-1.7559 |
0.0558 |
| H6 |
-0.6982 |
-0.6077 |
1.4283 |
|
0.6883 |
-0.6132 |
1.4308 |
| C7 |
-0.7863 |
-0.6704 |
0.3212 |
|
0.7801 |
-0.6762 |
0.3240 |
| H8 |
0.3432 |
-0.0023 |
-1.4447 |
|
-0.3378 |
0.0006 |
-1.4459 |
| C9 |
0.4886 |
-0.0021 |
-0.3389 |
|
-0.4874 |
0.0016 |
-0.3407 |
| H10 |
-0.1862 |
2.1121 |
-0.1495 |
|
0.2023 |
2.1107 |
-0.1482 |
| H11 |
1.5882 |
1.9240 |
-0.3469 |
|
-1.5727 |
1.9357 |
-0.3523 |
| H12 |
0.8151 |
1.5382 |
1.2290 |
|
-0.8084 |
1.5438 |
1.2263 |
| C13 |
0.6863 |
1.4884 |
0.1288 |
|
-0.6758 |
1.4934 |
0.1266 |
| H14 |
2.6672 |
-0.4077 |
-0.5054 |
|
-2.6682 |
-0.3879 |
-0.5155 |
| H15 |
1.6593 |
-1.8918 |
-0.3843 |
|
-1.6718 |
-1.8795 |
-0.3910 |
| H16 |
1.9588 |
-0.8862 |
1.0756 |
|
-1.9693 |
-0.8720 |
1.0680 |
| C17 |
1.7761 |
-0.8520 |
-0.0175 |
|
-1.7823 |
-0.8389 |
-0.0244 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7967 |
1.7945 |
1.1089 |
2.5097 |
2.5497 |
2.2121 |
3.8230 |
3.5941 |
3.9190 |
5.2659 |
4.4523 |
4.2274 |
5.7267 |
4.8893 |
5.0213 |
4.7927 |
| H2 |
1.7967 |
| 1.7969 |
1.1088 |
2.5651 |
3.1283 |
2.2185 |
2.6070 |
2.8861 |
3.2023 |
4.4230 |
4.2546 |
3.6001 |
4.9857 |
4.3957 |
4.8716 |
4.2800 |
| H3 |
1.7945 |
1.7969 |
|
1.1079 |
3.1248 |
2.5580 |
2.2253 |
3.2004 |
2.9393 |
2.3217 |
3.9411 |
3.2461 |
2.9368 |
5.1346 |
4.8848 |
4.6788 |
4.4164 |
| C4 |
1.1089 |
1.1088 |
1.1079 |
| 2.1950 |
2.2049 |
1.5694 |
2.8149 |
2.6432 |
2.9043 |
4.2207 |
3.6169 |
3.2249 |
4.8426 |
4.2438 |
4.3634 |
4.0090 |
| H5 |
2.5097 |
2.5651 |
3.1248 |
2.1950 |
| 1.7902 |
1.1124 |
2.5674 |
2.2032 |
3.9149 |
4.3970 |
3.8450 |
3.5616 |
3.7541 |
2.4960 |
3.0609 |
2.7234 |
| H6 |
2.5497 |
3.1283 |
2.5580 |
2.2049 |
1.7902 |
|
1.1124 |
3.1153 |
2.2132 |
3.1857 |
3.8455 |
2.6333 |
2.8283 |
3.8865 |
3.2392 |
2.6947 |
2.8761 |
| C7 |
2.2121 |
2.2185 |
2.2253 |
1.5694 |
1.1124 |
1.1124 |
| 2.2001 |
1.5836 |
2.8851 |
3.5799 |
2.8751 |
2.6203 |
3.5607 |
2.8233 |
2.8550 |
2.5911 |
| H8 |
3.8230 |
2.6070 |
3.2004 |
2.8149 |
2.5674 |
3.1153 |
2.2001 |
|
1.1153 |
2.5354 |
2.5428 |
3.1215 |
2.1945 |
2.5392 |
2.5352 |
3.1214 |
2.1936 |
| C9 |
3.5941 |
2.8861 |
2.9393 |
2.6432 |
2.2032 |
2.2132 |
1.5836 |
1.1153 |
| 2.2274 |
2.2179 |
2.2220 |
1.5746 |
2.2222 |
2.2234 |
2.2235 |
1.5758 |
| H10 |
3.9190 |
3.2023 |
2.3217 |
2.9043 |
3.9149 |
3.1857 |
2.8851 |
2.5354 |
2.2274 |
| 1.7952 |
1.7978 |
1.1080 |
3.8233 |
4.4150 |
3.8848 |
3.5572 |
| H11 |
5.2659 |
4.4230 |
3.9411 |
4.2207 |
4.3970 |
3.8455 |
3.5799 |
2.5428 |
2.2179 |
1.7952 |
| 1.7972 |
1.1088 |
2.5741 |
3.8167 |
3.1714 |
2.8018 |
| H12 |
4.4523 |
4.2546 |
3.2461 |
3.6169 |
3.8450 |
2.6333 |
2.8751 |
3.1215 |
2.2220 |
1.7978 |
1.7972 |
|
1.1088 |
3.1975 |
3.8833 |
2.6850 |
2.8619 |
| C13 |
4.2274 |
3.6001 |
2.9368 |
3.2249 |
3.5616 |
2.8283 |
2.6203 |
2.1945 |
1.5746 |
1.1080 |
1.1088 |
1.1088 |
| 2.8144 |
3.5547 |
2.8556 |
2.5859 |
| H14 |
5.7267 |
4.9857 |
5.1346 |
4.8426 |
3.7541 |
3.8865 |
3.5607 |
2.5392 |
2.2222 |
3.8233 |
2.5741 |
3.1975 |
2.8144 |
| 1.7981 |
1.7973 |
1.1088 |
| H15 |
4.8893 |
4.3957 |
4.8848 |
4.2438 |
2.4960 |
3.2392 |
2.8233 |
2.5352 |
2.2234 |
4.4150 |
3.8167 |
3.8833 |
3.5547 |
1.7981 |
| 1.7978 |
1.1088 |
| H16 |
5.0213 |
4.8716 |
4.6788 |
4.3634 |
3.0609 |
2.6947 |
2.8550 |
3.1214 |
2.2235 |
3.8848 |
3.1714 |
2.6850 |
2.8556 |
1.7973 |
1.7978 |
|
1.1089 |
| C17 |
4.7927 |
4.2800 |
4.4164 |
4.0090 |
2.7234 |
2.8761 |
2.5911 |
2.1936 |
1.5758 |
3.5572 |
2.8018 |
2.8619 |
2.5859 |
1.1088 |
1.1088 |
1.1089 |
|
Maximum atom distance is 5.7267Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
113.926 |
|
C7 |
C9 |
C13 |
112.132 |
|
C7 |
C9 |
C17 |
110.192 |
|
C13 |
C9 |
C17 |
110.330 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
108.222 |
|
H1 |
C4 |
H3 |
108.088 |
|
H1 |
C4 |
C7 |
110.175 |
|
H2 |
C4 |
H3 |
108.306 |
|
H2 |
C4 |
C7 |
110.679 |
|
H3 |
C4 |
C7 |
111.271 |
|
C4 |
C7 |
H5 |
108.665 |
|
C4 |
C7 |
H6 |
109.426 |
|
H5 |
C7 |
H6 |
107.157 |
|
H5 |
C7 |
C9 |
108.343 |
|
H6 |
C7 |
C9 |
109.103 |
|
C7 |
C9 |
H8 |
107.950 |
|
H8 |
C9 |
C13 |
108.120 |
|
H8 |
C9 |
C17 |
107.977 |
|
C9 |
C13 |
H10 |
111.062 |
|
C9 |
C13 |
H11 |
110.276 |
|
C9 |
C13 |
H12 |
110.593 |
|
C9 |
C17 |
H14 |
110.531 |
|
C9 |
C17 |
H15 |
110.630 |
|
C9 |
C17 |
H16 |
110.626 |
|
H10 |
C13 |
H11 |
108.159 |
|
H10 |
C13 |
H12 |
108.386 |
|
H11 |
C13 |
H12 |
108.274 |
|
H14 |
C17 |
H15 |
108.358 |
|
H14 |
C17 |
H16 |
108.282 |
|
H15 |
C17 |
H16 |
108.331 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.