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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
CCD/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7237 |
-0.2414 |
-0.2970 |
|
-1.7255 |
-0.1439 |
0.3462 |
| C2 |
0.5407 |
0.5176 |
0.3138 |
|
-0.5380 |
0.4090 |
-0.4494 |
| C3 |
-0.7174 |
-0.3075 |
0.3370 |
|
0.7175 |
-0.3918 |
-0.2335 |
| C4 |
-1.8588 |
0.0248 |
-0.2780 |
|
1.8579 |
0.0983 |
0.2672 |
| H5 |
-0.6677 |
-1.2427 |
0.8893 |
|
0.6665 |
-1.4448 |
-0.4993 |
| H6 |
1.5086 |
-0.5218 |
-1.3291 |
|
-1.5146 |
-0.1217 |
1.4163 |
| H7 |
2.6272 |
0.3699 |
-0.2898 |
|
-2.6270 |
0.4425 |
0.1629 |
| H8 |
1.9310 |
-1.1551 |
0.2632 |
|
-1.9339 |
-1.1782 |
0.0661 |
| H9 |
0.7964 |
0.8161 |
1.3355 |
|
-0.7894 |
0.4072 |
-1.5149 |
| H10 |
0.3577 |
1.4369 |
-0.2481 |
|
-0.3539 |
1.4492 |
-0.1695 |
| H11 |
-1.9500 |
0.9463 |
-0.8406 |
|
1.9503 |
1.1410 |
0.5468 |
| H12 |
-2.7332 |
-0.6106 |
-0.2348 |
|
2.7304 |
-0.5253 |
0.4087 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5326 |
2.5230 |
3.5924 |
2.8511 |
1.0909 |
1.0909 |
1.0917 |
2.1549 |
2.1646 |
3.8991 |
4.4726 |
| C2 |
1.5326 |
|
1.5047 |
2.5200 |
2.2113 |
2.1717 |
2.1771 |
2.1757 |
1.0948 |
1.0928 |
2.7785 |
3.5060 |
| C3 |
2.5230 |
1.5047 |
|
1.3385 |
1.0872 |
2.7887 |
3.4696 |
2.7818 |
2.1333 |
2.1310 |
2.1161 |
2.1171 |
| C4 |
3.5924 |
2.5200 |
1.3385 |
| 2.0947 |
3.5697 |
4.4993 |
4.0060 |
3.2061 |
2.6282 |
1.0835 |
1.0817 |
| H5 |
2.8511 |
2.2113 |
1.0872 |
2.0947 |
| 3.1902 |
3.8532 |
2.6745 |
2.5654 |
3.0863 |
3.0706 |
2.4350 |
| H6 |
1.0909 |
2.1717 |
2.7887 |
3.5697 |
3.1902 |
| 1.7683 |
1.7650 |
3.0656 |
2.5159 |
3.7889 |
4.3816 |
| H7 |
1.0909 |
2.1771 |
3.4696 |
4.4993 |
3.8532 |
1.7683 |
| 1.7653 |
2.4886 |
2.5082 |
4.6462 |
5.4496 |
| H8 |
1.0917 |
2.1757 |
2.7818 |
4.0060 |
2.6745 |
1.7650 |
1.7653 |
| 2.5146 |
3.0750 |
4.5494 |
4.7222 |
| H9 |
2.1549 |
1.0948 |
2.1333 |
3.2061 |
2.5654 |
3.0656 |
2.4886 |
2.5146 |
| 1.7566 |
3.5064 |
4.1181 |
| H10 |
2.1646 |
1.0928 |
2.1310 |
2.6282 |
3.0863 |
2.5159 |
2.5082 |
3.0750 |
1.7566 |
| 2.4325 |
3.7075 |
| H11 |
3.8991 |
2.7785 |
2.1161 |
1.0835 |
3.0706 |
3.7889 |
4.6462 |
4.5494 |
3.5064 |
2.4325 |
| 1.8450 |
| H12 |
4.4726 |
3.5060 |
2.1171 |
1.0817 |
2.4350 |
4.3816 |
5.4496 |
4.7222 |
4.1181 |
3.7075 |
1.8450 |
|
Maximum atom distance is 5.4496Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.334 |
|
C2 |
C3 |
C4 |
124.733 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.072 |
|
C1 |
C2 |
H10 |
109.939 |
|
C2 |
C1 |
H6 |
110.615 |
|
C2 |
C1 |
H7 |
111.046 |
|
C2 |
C1 |
H8 |
110.890 |
|
C2 |
C3 |
H5 |
116.185 |
|
C3 |
C2 |
H9 |
109.289 |
|
C3 |
C2 |
H10 |
109.220 |
|
C3 |
C4 |
H11 |
121.436 |
|
C3 |
C4 |
H12 |
121.676 |
|
C4 |
C3 |
H5 |
119.077 |
|
H6 |
C1 |
H7 |
108.276 |
|
H6 |
C1 |
H8 |
107.934 |
|
H7 |
C1 |
H8 |
107.962 |
|
H9 |
C2 |
H10 |
106.831 |
|
H11 |
C4 |
H12 |
116.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.