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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
B3LYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7295 |
-0.2460 |
-0.2938 |
|
-1.7313 |
-0.1330 |
0.3503 |
| C2 |
0.5399 |
0.5208 |
0.3076 |
|
-0.5372 |
0.3914 |
-0.4643 |
| C3 |
-0.7231 |
-0.2968 |
0.3383 |
|
0.7235 |
-0.3927 |
-0.2184 |
| C4 |
-1.8617 |
0.0181 |
-0.2785 |
|
1.8607 |
0.1058 |
0.2657 |
| H5 |
-0.6712 |
-1.2245 |
0.9111 |
|
0.6711 |
-1.4571 |
-0.4543 |
| H6 |
1.5296 |
-0.5250 |
-1.3331 |
|
-1.5363 |
-0.0548 |
1.4245 |
| H7 |
2.6403 |
0.3610 |
-0.2728 |
|
-2.6403 |
0.4348 |
0.1265 |
| H8 |
1.9298 |
-1.1671 |
0.2647 |
|
-1.9322 |
-1.1862 |
0.1250 |
| H9 |
0.7977 |
0.8247 |
1.3323 |
|
-0.7900 |
0.3417 |
-1.5331 |
| H10 |
0.3657 |
1.4439 |
-0.2579 |
|
-0.3624 |
1.4489 |
-0.2332 |
| H11 |
-1.9599 |
0.9299 |
-0.8633 |
|
1.9593 |
1.1592 |
0.5184 |
| H12 |
-2.7393 |
-0.6193 |
-0.2222 |
|
2.7366 |
-0.5160 |
0.4264 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5377 |
2.5332 |
3.6009 |
2.8588 |
1.0945 |
1.0948 |
1.0957 |
2.1584 |
2.1718 |
3.9139 |
4.4849 |
| C2 |
1.5377 |
|
1.5049 |
2.5227 |
2.2084 |
2.1828 |
2.1849 |
2.1869 |
1.0995 |
1.0965 |
2.7906 |
3.5120 |
| C3 |
2.5332 |
1.5049 |
|
1.3327 |
1.0916 |
2.8143 |
3.4812 |
2.7930 |
2.1351 |
2.1380 |
2.1162 |
2.1174 |
| C4 |
3.6009 |
2.5227 |
1.3327 |
| 2.0920 |
3.5928 |
4.5151 |
4.0094 |
3.2121 |
2.6448 |
1.0877 |
1.0861 |
| H5 |
2.8588 |
2.2084 |
1.0916 |
2.0920 |
| 3.2202 |
3.8577 |
2.6808 |
2.5563 |
3.0923 |
3.0742 |
2.4347 |
| H6 |
1.0945 |
2.1828 |
2.8143 |
3.5928 |
3.2202 |
| 1.7728 |
1.7679 |
3.0760 |
2.5273 |
3.8097 |
4.4121 |
| H7 |
1.0948 |
2.1849 |
3.4812 |
4.5151 |
3.8577 |
1.7728 |
| 1.7689 |
2.4873 |
2.5192 |
4.6727 |
5.4685 |
| H8 |
1.0957 |
2.1869 |
2.7930 |
4.0094 |
2.6808 |
1.7679 |
1.7689 |
| 2.5276 |
3.0882 |
4.5607 |
4.7263 |
| H9 |
2.1584 |
1.0995 |
2.1351 |
3.2121 |
2.5563 |
3.0760 |
2.4873 |
2.5276 |
| 1.7603 |
3.5265 |
4.1246 |
| H10 |
2.1718 |
1.0965 |
2.1380 |
2.6448 |
3.0923 |
2.5273 |
2.5192 |
3.0882 |
1.7603 |
| 2.4575 |
3.7282 |
| H11 |
3.9139 |
2.7906 |
2.1162 |
1.0877 |
3.0742 |
3.8097 |
4.6727 |
4.5607 |
3.5265 |
2.4575 |
| 1.8490 |
| H12 |
4.4849 |
3.5120 |
2.1174 |
1.0861 |
2.4347 |
4.4121 |
5.4685 |
4.7263 |
4.1246 |
3.7282 |
1.8490 |
|
Maximum atom distance is 5.4685Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.728 |
|
C2 |
C3 |
C4 |
125.402 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.722 |
|
C1 |
C2 |
H10 |
109.940 |
|
C2 |
C1 |
H6 |
110.926 |
|
C2 |
C1 |
H7 |
111.076 |
|
C2 |
C1 |
H8 |
111.179 |
|
C2 |
C3 |
H5 |
115.632 |
|
C3 |
C2 |
H9 |
109.144 |
|
C3 |
C2 |
H10 |
109.546 |
|
C3 |
C4 |
H11 |
121.601 |
|
C3 |
C4 |
H12 |
121.853 |
|
C4 |
C3 |
H5 |
118.962 |
|
H6 |
C1 |
H7 |
108.146 |
|
H6 |
C1 |
H8 |
107.649 |
|
H7 |
C1 |
H8 |
107.714 |
|
H9 |
C2 |
H10 |
106.566 |
|
H11 |
C4 |
H12 |
116.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.