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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 C5H10 (1-Butene, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N
B3LYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0467 |
1.3140 |
0.0010 |
|
-1.0644 |
1.2996 |
0.0013 |
| H2 |
0.3983 |
1.8857 |
-0.6747 |
|
-0.4252 |
1.8791 |
-0.6766 |
| H3 |
2.0723 |
1.3726 |
-0.3751 |
|
-2.0915 |
1.3437 |
-0.3727 |
| H4 |
1.0066 |
1.8016 |
0.9844 |
|
-1.0289 |
1.7893 |
0.9839 |
| C5 |
-1.9013 |
0.0850 |
-0.4266 |
|
1.8991 |
0.1102 |
-0.4307 |
| H6 |
-1.8067 |
1.1458 |
-0.6805 |
|
1.7896 |
1.1692 |
-0.6859 |
| H7 |
-2.9109 |
-0.0830 |
-0.0356 |
|
2.9117 |
-0.0435 |
-0.0416 |
| H8 |
-1.7784 |
-0.5019 |
-1.3425 |
|
1.7823 |
-0.4797 |
-1.3455 |
| C9 |
-0.8352 |
-0.3348 |
0.6196 |
|
0.8410 |
-0.3225 |
0.6183 |
| H10 |
-0.9791 |
-1.3910 |
0.8744 |
|
0.9997 |
-1.3763 |
0.8744 |
| H11 |
-0.9817 |
0.2516 |
1.5373 |
|
0.9814 |
0.2672 |
1.5348 |
| C12 |
0.5835 |
-0.1273 |
0.1098 |
|
-0.5815 |
-0.1350 |
0.1112 |
| C13 |
1.3684 |
-1.1531 |
-0.2280 |
|
-1.3531 |
-1.1719 |
-0.2234 |
| H14 |
1.0322 |
-2.1818 |
-0.1370 |
|
-1.0028 |
-2.1958 |
-0.1316 |
| H15 |
2.3752 |
-1.0029 |
-0.6060 |
|
-2.3626 |
-1.0359 |
-0.5995 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
C13 |
H14 |
H15 |
| C1 |
|
1.0972 |
1.0940 |
1.0984 |
3.2224 |
2.9385 |
4.1970 |
3.6171 |
2.5773 |
3.4905 |
2.7573 |
1.5177 |
2.4985 |
3.4985 |
2.7388 |
| H2 |
1.0972 |
| 1.7764 |
1.7691 |
2.9312 |
2.3259 |
3.9032 |
3.2992 |
2.8508 |
3.8773 |
3.0769 |
2.1683 |
3.2210 |
4.1515 |
3.5010 |
| H3 |
1.0940 |
1.7764 |
| 1.7799 |
4.1773 |
3.8977 |
5.2025 |
4.3906 |
3.5154 |
4.3023 |
3.7737 |
2.1682 |
2.6260 |
3.7110 |
2.4058 |
| H4 |
1.0984 |
1.7691 |
1.7799 |
| 3.6597 |
3.3341 |
4.4653 |
4.2985 |
2.8442 |
3.7614 |
2.5810 |
2.1597 |
3.2142 |
4.1383 |
3.5025 |
| C5 |
3.2224 |
2.9312 |
4.1773 |
3.6597 |
|
1.0948 |
1.0957 |
1.0947 |
1.5515 |
2.1730 |
2.1749 |
2.5509 |
3.5019 |
3.7186 |
4.4163 |
| H6 |
2.9385 |
2.3259 |
3.8977 |
3.3341 |
1.0948 |
| 1.7734 |
1.7759 |
2.1969 |
3.0884 |
2.5296 |
2.8211 |
3.9460 |
4.4077 |
4.7022 |
| H7 |
4.1970 |
3.9032 |
5.2025 |
4.4653 |
1.0957 |
1.7734 |
| 1.7794 |
2.1912 |
2.5042 |
2.5115 |
3.4977 |
4.4153 |
4.4681 |
5.3958 |
| H8 |
3.6171 |
3.2992 |
4.3906 |
4.2985 |
1.0947 |
1.7759 |
1.7794 |
| 2.1835 |
2.5188 |
3.0815 |
2.7979 |
3.4013 |
3.4893 |
4.2481 |
| C9 |
2.5773 |
2.8508 |
3.5154 |
2.8442 |
1.5515 |
2.1969 |
2.1912 |
2.1835 |
|
1.0960 |
1.0988 |
1.5218 |
2.4988 |
2.7333 |
3.5008 |
| H10 |
3.4905 |
3.8773 |
4.3023 |
3.7614 |
2.1730 |
3.0884 |
2.5042 |
2.5188 |
1.0960 |
| 1.7713 |
2.1502 |
2.6044 |
2.3861 |
3.6869 |
| H11 |
2.7573 |
3.0769 |
3.7737 |
2.5810 |
2.1749 |
2.5296 |
2.5115 |
3.0815 |
1.0988 |
1.7713 |
| 2.1519 |
3.2576 |
3.5749 |
4.1756 |
| C12 |
1.5177 |
2.1683 |
2.1682 |
2.1597 |
2.5509 |
2.8211 |
3.4977 |
2.7979 |
1.5218 |
2.1502 |
2.1519 |
|
1.3351 |
2.1174 |
2.1188 |
| C13 |
2.4985 |
3.2210 |
2.6260 |
3.2142 |
3.5019 |
3.9460 |
4.4153 |
3.4013 |
2.4988 |
2.6044 |
3.2576 |
1.3351 |
|
1.0860 |
1.0858 |
| H14 |
3.4985 |
4.1515 |
3.7110 |
4.1383 |
3.7186 |
4.4077 |
4.4681 |
3.4893 |
2.7333 |
2.3861 |
3.5749 |
2.1174 |
1.0860 |
| 1.8475 |
| H15 |
2.7388 |
3.5010 |
2.4058 |
3.5025 |
4.4163 |
4.7022 |
5.3958 |
4.2481 |
3.5008 |
3.6869 |
4.1756 |
2.1188 |
1.0858 |
1.8475 |
|
Maximum atom distance is 5.3958Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C12 |
C9 |
115.978 |
|
C1 |
C12 |
C13 |
122.145 |
|
C5 |
C9 |
C12 |
112.196 |
|
C9 |
C12 |
C13 |
121.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.321 |
|
H2 |
C1 |
H4 |
107.362 |
|
H2 |
C1 |
C12 |
111.015 |
|
H3 |
C1 |
H4 |
108.558 |
|
H3 |
C1 |
C12 |
111.200 |
|
H4 |
C1 |
C12 |
110.262 |
|
C5 |
C9 |
H10 |
109.106 |
|
C5 |
C9 |
H11 |
109.099 |
|
H6 |
C5 |
H7 |
108.112 |
|
H6 |
C5 |
H8 |
108.407 |
|
H6 |
C5 |
C9 |
111.050 |
|
H7 |
C5 |
H8 |
108.651 |
|
H7 |
C5 |
C9 |
110.548 |
|
H8 |
C5 |
C9 |
109.999 |
|
H10 |
C9 |
H11 |
107.615 |
|
H10 |
C9 |
C12 |
109.371 |
|
H11 |
C9 |
C12 |
109.344 |
|
C12 |
C13 |
H14 |
121.639 |
|
C12 |
C13 |
H15 |
121.796 |
|
H14 |
C13 |
H15 |
116.565 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.