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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
MP2/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7150 |
-0.2961 |
-0.2883 |
|
-1.7170 |
-0.1972 |
0.3539 |
| C2 |
0.5501 |
0.5695 |
0.2733 |
|
-0.5473 |
0.4684 |
-0.4274 |
| C3 |
-0.7268 |
-0.2445 |
0.4020 |
|
0.7274 |
-0.3511 |
-0.3120 |
| C4 |
-1.8481 |
-0.0193 |
-0.3009 |
|
1.8470 |
0.0638 |
0.3015 |
| H5 |
-0.6864 |
-1.0784 |
1.1034 |
|
0.6866 |
-1.3511 |
-0.7449 |
| H6 |
1.4517 |
-0.6727 |
-1.2817 |
|
-1.4583 |
-0.2736 |
1.4147 |
| H7 |
2.6352 |
0.2930 |
-0.3661 |
|
-2.6354 |
0.3914 |
0.2556 |
| H8 |
1.9038 |
-1.1526 |
0.3681 |
|
-1.9063 |
-1.2056 |
-0.0300 |
| H9 |
0.8356 |
0.9695 |
1.2550 |
|
-0.8281 |
0.5706 |
-1.4839 |
| H10 |
0.3690 |
1.4219 |
-0.3941 |
|
-0.3657 |
1.4760 |
-0.0318 |
| H11 |
-1.9185 |
0.8019 |
-1.0105 |
|
1.9177 |
1.0539 |
0.7461 |
| H12 |
-2.7318 |
-0.6404 |
-0.1910 |
|
2.7291 |
-0.5647 |
0.3781 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5562 |
2.5381 |
3.5738 |
2.8837 |
1.0945 |
1.0953 |
1.0955 |
2.1810 |
2.1850 |
3.8639 |
4.4612 |
| C2 |
1.5562 |
|
1.5198 |
2.5352 |
2.2212 |
2.1849 |
2.1984 |
2.1925 |
1.0979 |
1.0976 |
2.7921 |
3.5285 |
| C3 |
2.5381 |
1.5198 |
|
1.3424 |
1.0904 |
2.7864 |
3.4903 |
2.7832 |
2.1546 |
2.1474 |
2.1237 |
2.1280 |
| C4 |
3.5738 |
2.5352 |
1.3424 |
| 2.1079 |
3.5039 |
4.4946 |
3.9760 |
3.2558 |
2.6459 |
1.0876 |
1.0858 |
| H5 |
2.8837 |
2.2212 |
1.0904 |
2.1079 |
| 3.2287 |
3.8824 |
2.6936 |
2.5560 |
3.0996 |
3.0858 |
2.4599 |
| H6 |
1.0945 |
2.1849 |
2.7864 |
3.5039 |
3.2287 |
| 1.7809 |
1.7766 |
3.0840 |
2.5193 |
3.6886 |
4.3235 |
| H7 |
1.0953 |
2.1984 |
3.4903 |
4.4946 |
3.8824 |
1.7809 |
| 1.7787 |
2.5148 |
2.5319 |
4.6271 |
5.4504 |
| H8 |
1.0955 |
2.1925 |
2.7832 |
3.9760 |
2.6936 |
1.7766 |
1.7787 |
| 2.5360 |
3.0926 |
4.5089 |
4.6973 |
| H9 |
2.1810 |
1.0979 |
2.1546 |
3.2558 |
2.5560 |
3.0840 |
2.5148 |
2.5360 |
| 1.7725 |
3.5701 |
4.1724 |
| H10 |
2.1850 |
1.0976 |
2.1474 |
2.6459 |
3.0996 |
2.5193 |
2.5319 |
3.0926 |
1.7725 |
| 2.4489 |
3.7296 |
| H11 |
3.8639 |
2.7921 |
2.1237 |
1.0876 |
3.0858 |
3.6886 |
4.6271 |
4.5089 |
3.5701 |
2.4489 |
| 1.8475 |
| H12 |
4.4612 |
3.5285 |
2.1280 |
1.0858 |
2.4599 |
4.3235 |
5.4504 |
4.6973 |
4.1724 |
3.7296 |
1.8475 |
|
Maximum atom distance is 5.4504Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.200 |
|
C2 |
C3 |
C4 |
124.580 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.311 |
|
C1 |
C2 |
H10 |
109.635 |
|
C2 |
C1 |
H6 |
109.804 |
|
C2 |
C1 |
H7 |
110.817 |
|
C2 |
C1 |
H8 |
110.347 |
|
C2 |
C3 |
H5 |
115.655 |
|
C3 |
C2 |
H9 |
109.747 |
|
C3 |
C2 |
H10 |
109.199 |
|
C3 |
C4 |
H11 |
121.495 |
|
C3 |
C4 |
H12 |
122.064 |
|
C4 |
C3 |
H5 |
119.743 |
|
H6 |
C1 |
H7 |
108.824 |
|
H6 |
C1 |
H8 |
108.436 |
|
H7 |
C1 |
H8 |
108.557 |
|
H9 |
C2 |
H10 |
107.679 |
|
H11 |
C4 |
H12 |
116.441 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.