|
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 C5H10 (1-Butene, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N
B3LYPultrafine/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9990 |
1.3251 |
0.0219 |
|
0.9816 |
1.3381 |
0.0176 |
| H2 |
0.3779 |
1.8843 |
-0.6819 |
|
0.3520 |
1.8878 |
-0.6860 |
| H3 |
2.0370 |
1.4292 |
-0.2903 |
|
2.0176 |
1.4552 |
-0.2968 |
| H4 |
0.8832 |
1.8113 |
0.9949 |
|
0.8614 |
1.8245 |
0.9900 |
| C5 |
-1.9138 |
0.0851 |
-0.3933 |
|
-1.9155 |
0.0594 |
-0.3897 |
| H6 |
-1.8819 |
1.1662 |
-0.5314 |
|
-1.8980 |
1.1406 |
-0.5299 |
| H7 |
-2.9026 |
-0.1670 |
-0.0079 |
|
-2.9002 |
-0.2048 |
-0.0020 |
| H8 |
-1.8051 |
-0.3812 |
-1.3735 |
|
-1.8026 |
-0.4072 |
-1.3694 |
| C9 |
-0.8198 |
-0.4019 |
0.5676 |
|
-0.8134 |
-0.4115 |
0.5699 |
| H10 |
-0.9342 |
-1.4754 |
0.7268 |
|
-0.9134 |
-1.4861 |
0.7312 |
| H11 |
-0.9698 |
0.0767 |
1.5416 |
|
-0.9678 |
0.0669 |
1.5433 |
| C12 |
0.5867 |
-0.1204 |
0.0953 |
|
0.5884 |
-0.1125 |
0.0944 |
| C13 |
1.4214 |
-1.1040 |
-0.2313 |
|
1.4353 |
-1.0857 |
-0.2321 |
| H14 |
1.1241 |
-2.1432 |
-0.1693 |
|
1.1517 |
-2.1286 |
-0.1677 |
| H15 |
2.4303 |
-0.9050 |
-0.5699 |
|
2.4408 |
-0.8742 |
-0.5730 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
C13 |
H14 |
H15 |
| C1 |
|
1.0926 |
1.0890 |
1.0939 |
3.1928 |
2.9378 |
4.1772 |
3.5667 |
2.5667 |
3.4751 |
2.7828 |
1.5049 |
2.4785 |
3.4758 |
2.7152 |
| H2 |
1.0926 |
| 1.7643 |
1.7528 |
2.9279 |
2.3760 |
3.9273 |
3.2213 |
2.8675 |
3.8721 |
3.1667 |
2.1602 |
3.1971 |
4.1280 |
3.4648 |
| H3 |
1.0890 |
1.7643 |
| 1.7689 |
4.1744 |
3.9351 |
5.1988 |
4.3832 |
3.5000 |
4.2777 |
3.7718 |
2.1572 |
2.6076 |
3.6892 |
2.3836 |
| H4 |
1.0939 |
1.7528 |
1.7689 |
| 3.5680 |
3.2237 |
4.3877 |
4.2005 |
2.8251 |
3.7653 |
2.5965 |
2.1515 |
3.2082 |
4.1294 |
3.4958 |
| C5 |
3.1928 |
2.9279 |
4.1744 |
3.5680 |
|
1.0904 |
1.0908 |
1.0909 |
1.5353 |
2.1562 |
2.1528 |
2.5560 |
3.5445 |
3.7741 |
4.4590 |
| H6 |
2.9378 |
2.3760 |
3.9351 |
3.2237 |
1.0904 |
| 1.7587 |
1.7634 |
2.1897 |
3.0755 |
2.5132 |
2.8534 |
4.0194 |
4.4854 |
4.7840 |
| H7 |
4.1772 |
3.9273 |
5.1988 |
4.3877 |
1.0908 |
1.7587 |
| 1.7650 |
2.1736 |
2.4752 |
2.4892 |
3.4911 |
4.4300 |
4.4884 |
5.4130 |
| H8 |
3.5667 |
3.2213 |
4.3832 |
4.2005 |
1.0909 |
1.7634 |
1.7650 |
| 2.1770 |
2.5233 |
3.0668 |
2.8189 |
3.4982 |
3.6242 |
4.3427 |
| C9 |
2.5667 |
2.8675 |
3.5000 |
2.8251 |
1.5353 |
2.1897 |
2.1736 |
2.1770 |
|
1.0912 |
1.0955 |
1.5101 |
2.4808 |
2.7118 |
3.4800 |
| H10 |
3.4751 |
3.8721 |
4.2777 |
3.7653 |
2.1562 |
3.0755 |
2.4752 |
2.5233 |
1.0912 |
| 1.7533 |
2.1325 |
2.5700 |
2.3421 |
3.6505 |
| H11 |
2.7828 |
3.1667 |
3.7718 |
2.5965 |
2.1528 |
2.5132 |
2.4892 |
3.0668 |
1.0955 |
1.7533 |
| 2.1339 |
3.2024 |
3.4985 |
4.1211 |
| C12 |
1.5049 |
2.1602 |
2.1572 |
2.1515 |
2.5560 |
2.8534 |
3.4911 |
2.8189 |
1.5101 |
2.1325 |
2.1339 |
|
1.3308 |
2.1096 |
2.1112 |
| C13 |
2.4785 |
3.1971 |
2.6076 |
3.2082 |
3.5445 |
4.0194 |
4.4300 |
3.4982 |
2.4808 |
2.5700 |
3.2024 |
1.3308 |
|
1.0827 |
1.0826 |
| H14 |
3.4758 |
4.1280 |
3.6892 |
4.1294 |
3.7741 |
4.4854 |
4.4884 |
3.6242 |
2.7118 |
2.3421 |
3.4985 |
2.1096 |
1.0827 |
| 1.8439 |
| H15 |
2.7152 |
3.4648 |
2.3836 |
3.4958 |
4.4590 |
4.7840 |
5.4130 |
4.3427 |
3.4800 |
3.6505 |
4.1211 |
2.1112 |
1.0826 |
1.8439 |
|
Maximum atom distance is 5.4130Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C12 |
C9 |
116.709 |
|
C1 |
C12 |
C13 |
121.743 |
|
C5 |
C9 |
C12 |
114.125 |
|
C9 |
C12 |
C13 |
121.547 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.952 |
|
H2 |
C1 |
H4 |
106.580 |
|
H2 |
C1 |
C12 |
111.550 |
|
H3 |
C1 |
H4 |
108.262 |
|
H3 |
C1 |
C12 |
111.529 |
|
H4 |
C1 |
C12 |
110.768 |
|
C5 |
C9 |
H10 |
109.183 |
|
C5 |
C9 |
H11 |
108.678 |
|
H6 |
C5 |
H7 |
107.478 |
|
H6 |
C5 |
H8 |
107.881 |
|
H6 |
C5 |
C9 |
111.897 |
|
H7 |
C5 |
H8 |
107.998 |
|
H7 |
C5 |
C9 |
110.582 |
|
H8 |
C5 |
C9 |
110.844 |
|
H10 |
C9 |
H11 |
106.606 |
|
H10 |
C9 |
C12 |
109.063 |
|
H11 |
C9 |
C12 |
108.918 |
|
C12 |
C13 |
H14 |
121.541 |
|
C12 |
C13 |
H15 |
121.699 |
|
H14 |
C13 |
H15 |
116.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.