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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=FULL/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7382 |
-0.2510 |
-0.3026 |
|
-1.7401 |
-0.1205 |
0.3653 |
| C2 |
0.5470 |
0.5258 |
0.3161 |
|
-0.5443 |
0.3739 |
-0.4895 |
| C3 |
-0.7263 |
-0.2991 |
0.3554 |
|
0.7269 |
-0.4095 |
-0.2175 |
| C4 |
-1.8728 |
0.0183 |
-0.2881 |
|
1.8717 |
0.1205 |
0.2702 |
| H5 |
-0.6792 |
-1.2219 |
0.9428 |
|
0.6795 |
-1.4833 |
-0.4257 |
| H6 |
1.5085 |
-0.5408 |
-1.3372 |
|
-1.5154 |
-0.0108 |
1.4352 |
| H7 |
2.6487 |
0.3641 |
-0.3088 |
|
-2.6489 |
0.4551 |
0.1411 |
| H8 |
1.9469 |
-1.1667 |
0.2691 |
|
-1.9491 |
-1.1818 |
0.1684 |
| H9 |
0.8136 |
0.8447 |
1.3376 |
|
-0.8058 |
0.2961 |
-1.5580 |
| H10 |
0.3623 |
1.4439 |
-0.2651 |
|
-0.3593 |
1.4409 |
-0.2847 |
| H11 |
-1.9596 |
0.9275 |
-0.8853 |
|
1.9586 |
1.1852 |
0.4928 |
| H12 |
-2.7579 |
-0.6142 |
-0.2374 |
|
2.7552 |
-0.4876 |
0.4593 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5509 |
2.5514 |
3.6211 |
2.8875 |
1.0986 |
1.0988 |
1.0995 |
2.1785 |
2.1834 |
3.9245 |
4.5113 |
| C2 |
1.5509 |
|
1.5177 |
2.5453 |
2.2251 |
2.1898 |
2.1986 |
2.1969 |
1.1028 |
1.1022 |
2.8085 |
3.5396 |
| C3 |
2.5514 |
1.5177 |
|
1.3525 |
1.0948 |
2.8139 |
3.5031 |
2.8118 |
2.1551 |
2.1467 |
2.1365 |
2.1397 |
| C4 |
3.6211 |
2.5453 |
1.3525 |
| 2.1161 |
3.5842 |
4.5348 |
4.0379 |
3.2470 |
2.6512 |
1.0912 |
1.0891 |
| H5 |
2.8875 |
2.2251 |
1.0948 |
2.1161 |
| 3.2324 |
3.8932 |
2.7117 |
2.5797 |
3.1065 |
3.0985 |
2.4664 |
| H6 |
1.0986 |
2.1898 |
2.8139 |
3.5842 |
3.2324 |
| 1.7822 |
1.7788 |
3.0914 |
2.5302 |
3.7931 |
4.4066 |
| H7 |
1.0988 |
2.1986 |
3.5031 |
4.5348 |
3.8932 |
1.7822 |
| 1.7805 |
2.5118 |
2.5289 |
4.6782 |
5.4949 |
| H8 |
1.0995 |
2.1969 |
2.8118 |
4.0379 |
2.7117 |
1.7788 |
1.7805 |
| 2.5440 |
3.1002 |
4.5802 |
4.7641 |
| H9 |
2.1785 |
1.1028 |
2.1551 |
3.2470 |
2.5797 |
3.0914 |
2.5118 |
2.5440 |
| 1.7695 |
3.5551 |
4.1671 |
| H10 |
2.1834 |
1.1022 |
2.1467 |
2.6512 |
3.1065 |
2.5302 |
2.5289 |
3.1002 |
1.7695 |
| 2.4582 |
3.7380 |
| H11 |
3.9245 |
2.8085 |
2.1365 |
1.0912 |
3.0985 |
3.7931 |
4.6782 |
4.5802 |
3.5551 |
2.4582 |
| 1.8531 |
| H12 |
4.5113 |
3.5396 |
2.1397 |
1.0891 |
2.4664 |
4.4066 |
5.4949 |
4.7641 |
4.1671 |
3.7380 |
1.8531 |
|
Maximum atom distance is 5.4949Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.489 |
|
C2 |
C3 |
C4 |
124.840 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.190 |
|
C1 |
C2 |
H10 |
109.609 |
|
C2 |
C1 |
H6 |
110.315 |
|
C2 |
C1 |
H7 |
110.993 |
|
C2 |
C1 |
H8 |
110.823 |
|
C2 |
C3 |
H5 |
115.844 |
|
C3 |
C2 |
H9 |
109.630 |
|
C3 |
C2 |
H10 |
109.016 |
|
C3 |
C4 |
H11 |
121.554 |
|
C3 |
C4 |
H12 |
122.035 |
|
C4 |
C3 |
H5 |
119.308 |
|
H6 |
C1 |
H7 |
108.395 |
|
H6 |
C1 |
H8 |
108.039 |
|
H7 |
C1 |
H8 |
108.178 |
|
H9 |
C2 |
H10 |
106.742 |
|
H11 |
C4 |
H12 |
116.411 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.