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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7230 |
-0.2454 |
-0.2982 |
|
-1.7248 |
-0.1529 |
0.3460 |
| C2 |
0.5427 |
0.5211 |
0.3126 |
|
-0.5400 |
0.4197 |
-0.4427 |
| C3 |
-0.7183 |
-0.3022 |
0.3417 |
|
0.7185 |
-0.3842 |
-0.2456 |
| C4 |
-1.8593 |
0.0214 |
-0.2795 |
|
1.8584 |
0.0913 |
0.2711 |
| H5 |
-0.6666 |
-1.2352 |
0.9098 |
|
0.6656 |
-1.4350 |
-0.5438 |
| H6 |
1.5059 |
-0.5275 |
-1.3357 |
|
-1.5119 |
-0.1479 |
1.4220 |
| H7 |
2.6356 |
0.3637 |
-0.2915 |
|
-2.6353 |
0.4342 |
0.1730 |
| H8 |
1.9275 |
-1.1654 |
0.2648 |
|
-1.9303 |
-1.1895 |
0.0486 |
| H9 |
0.8019 |
0.8260 |
1.3381 |
|
-0.7948 |
0.4400 |
-1.5135 |
| H10 |
0.3621 |
1.4450 |
-0.2546 |
|
-0.3583 |
1.4613 |
-0.1424 |
| H11 |
-1.9548 |
0.9396 |
-0.8588 |
|
1.9549 |
1.1307 |
0.5842 |
| H12 |
-2.7403 |
-0.6155 |
-0.2319 |
|
2.7375 |
-0.5372 |
0.3991 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5342 |
2.5245 |
3.5923 |
2.8547 |
1.0969 |
1.0972 |
1.0978 |
2.1619 |
2.1706 |
3.9045 |
4.4792 |
| C2 |
1.5342 |
|
1.5062 |
2.5238 |
2.2144 |
2.1781 |
2.1840 |
2.1827 |
1.1008 |
1.0991 |
2.7901 |
3.5166 |
| C3 |
2.5245 |
1.5062 |
|
1.3388 |
1.0936 |
2.7949 |
3.4775 |
2.7841 |
2.1393 |
2.1391 |
2.1242 |
2.1250 |
| C4 |
3.5923 |
2.5238 |
1.3388 |
| 2.1015 |
3.5694 |
4.5079 |
4.0056 |
3.2165 |
2.6385 |
1.0898 |
1.0882 |
| H5 |
2.8547 |
2.2144 |
1.0936 |
2.1015 |
| 3.2036 |
3.8606 |
2.6740 |
2.5668 |
3.0980 |
3.0850 |
2.4470 |
| H6 |
1.0969 |
2.1781 |
2.7949 |
3.5694 |
3.2036 |
| 1.7779 |
1.7738 |
3.0784 |
2.5234 |
3.7889 |
4.3882 |
| H7 |
1.0972 |
2.1840 |
3.4775 |
4.5079 |
3.8606 |
1.7779 |
| 1.7746 |
2.4964 |
2.5178 |
4.6610 |
5.4647 |
| H8 |
1.0978 |
2.1827 |
2.7841 |
4.0056 |
2.6740 |
1.7738 |
1.7746 |
| 2.5268 |
3.0878 |
4.5569 |
4.7263 |
| H9 |
2.1619 |
1.1008 |
2.1393 |
3.2165 |
2.5668 |
3.0784 |
2.4964 |
2.5268 |
| 1.7644 |
3.5268 |
4.1340 |
| H10 |
2.1706 |
1.0991 |
2.1391 |
2.6385 |
3.0980 |
2.5234 |
2.5178 |
3.0878 |
1.7644 |
| 2.4471 |
3.7244 |
| H11 |
3.9045 |
2.7901 |
2.1242 |
1.0898 |
3.0850 |
3.7889 |
4.6610 |
4.5569 |
3.5268 |
2.4471 |
| 1.8516 |
| H12 |
4.4792 |
3.5166 |
2.1250 |
1.0882 |
2.4470 |
4.3882 |
5.4647 |
4.7263 |
4.1340 |
3.7244 |
1.8516 |
|
Maximum atom distance is 5.4647Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.255 |
|
C2 |
C3 |
C4 |
124.914 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.153 |
|
C1 |
C2 |
H10 |
109.933 |
|
C2 |
C1 |
H6 |
110.653 |
|
C2 |
C1 |
H7 |
111.109 |
|
C2 |
C1 |
H8 |
110.964 |
|
C2 |
C3 |
H5 |
115.897 |
|
C3 |
C2 |
H9 |
109.303 |
|
C3 |
C2 |
H10 |
109.384 |
|
C3 |
C4 |
H11 |
121.669 |
|
C3 |
C4 |
H12 |
121.881 |
|
C4 |
C3 |
H5 |
119.184 |
|
H6 |
C1 |
H7 |
108.252 |
|
H6 |
C1 |
H8 |
107.842 |
|
H7 |
C1 |
H8 |
107.894 |
|
H9 |
C2 |
H10 |
106.652 |
|
H11 |
C4 |
H12 |
116.450 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.