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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
MP4/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7306 |
-0.2416 |
-0.3033 |
|
-1.7325 |
-0.1239 |
0.3583 |
| C2 |
0.5456 |
0.5193 |
0.3201 |
|
-0.5428 |
0.3838 |
-0.4775 |
| C3 |
-0.7183 |
-0.3097 |
0.3404 |
|
0.7187 |
-0.4066 |
-0.2144 |
| C4 |
-1.8715 |
0.0268 |
-0.2811 |
|
1.8704 |
0.1159 |
0.2650 |
| H5 |
-0.6695 |
-1.2596 |
0.8993 |
|
0.6692 |
-1.4883 |
-0.4249 |
| H6 |
1.5123 |
-0.5118 |
-1.3535 |
|
-1.5192 |
-0.0290 |
1.4396 |
| H7 |
2.6521 |
0.3696 |
-0.2865 |
|
-2.6521 |
0.4482 |
0.1344 |
| H8 |
1.9334 |
-1.1779 |
0.2516 |
|
-1.9360 |
-1.1913 |
0.1463 |
| H9 |
0.8086 |
0.8099 |
1.3583 |
|
-0.8008 |
0.3121 |
-1.5543 |
| H10 |
0.3604 |
1.4582 |
-0.2383 |
|
-0.3569 |
1.4548 |
-0.2630 |
| H11 |
-1.9597 |
0.9642 |
-0.8485 |
|
1.9593 |
1.1887 |
0.4878 |
| H12 |
-2.7563 |
-0.6208 |
-0.2391 |
|
2.7534 |
-0.5100 |
0.4453 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5400 |
2.5330 |
3.6121 |
2.8710 |
1.1062 |
1.1060 |
1.1071 |
2.1718 |
2.1842 |
3.9204 |
4.5033 |
| C2 |
1.5400 |
|
1.5117 |
2.5390 |
2.2308 |
2.1906 |
2.1972 |
2.1933 |
1.1097 |
1.1080 |
2.8001 |
3.5377 |
| C3 |
2.5330 |
1.5117 |
|
1.3526 |
1.1031 |
2.8082 |
3.4949 |
2.7916 |
2.1496 |
2.1503 |
2.1395 |
2.1415 |
| C4 |
3.6121 |
2.5390 |
1.3526 |
| 2.1196 |
3.5903 |
4.5366 |
4.0264 |
3.2379 |
2.6518 |
1.0993 |
1.0973 |
| H5 |
2.8710 |
2.2308 |
1.1031 |
2.1196 |
| 3.2241 |
3.8851 |
2.6835 |
2.5842 |
3.1211 |
3.1087 |
2.4614 |
| H6 |
1.1062 |
2.1906 |
2.8082 |
3.5903 |
3.2241 |
| 1.7929 |
1.7881 |
3.0978 |
2.5399 |
3.8064 |
4.4131 |
| H7 |
1.1060 |
2.1972 |
3.4949 |
4.5366 |
3.8851 |
1.7929 |
| 1.7891 |
2.5095 |
2.5375 |
4.6838 |
5.4986 |
| H8 |
1.1071 |
2.1933 |
2.7916 |
4.0264 |
2.6835 |
1.7881 |
1.7891 |
| 2.5379 |
3.1085 |
4.5776 |
4.7481 |
| H9 |
2.1718 |
1.1097 |
2.1496 |
3.2379 |
2.5842 |
3.0978 |
2.5095 |
2.5379 |
| 1.7806 |
3.5436 |
4.1602 |
| H10 |
2.1842 |
1.1080 |
2.1503 |
2.6518 |
3.1211 |
2.5399 |
2.5375 |
3.1085 |
1.7806 |
| 2.4494 |
3.7465 |
| H11 |
3.9204 |
2.8001 |
2.1395 |
1.0993 |
3.1087 |
3.8064 |
4.6838 |
4.5776 |
3.5436 |
2.4494 |
| 1.8757 |
| H12 |
4.5033 |
3.5377 |
2.1415 |
1.0973 |
2.4614 |
4.4131 |
5.4986 |
4.7481 |
4.1602 |
3.7465 |
1.8757 |
|
Maximum atom distance is 5.4986Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.199 |
|
C2 |
C3 |
C4 |
124.770 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.013 |
|
C1 |
C2 |
H10 |
110.074 |
|
C2 |
C1 |
H6 |
110.686 |
|
C2 |
C1 |
H7 |
111.218 |
|
C2 |
C1 |
H8 |
110.847 |
|
C2 |
C3 |
H5 |
116.236 |
|
C3 |
C2 |
H9 |
109.219 |
|
C3 |
C2 |
H10 |
109.372 |
|
C3 |
C4 |
H11 |
121.181 |
|
C3 |
C4 |
H12 |
121.540 |
|
C4 |
C3 |
H5 |
118.991 |
|
H6 |
C1 |
H7 |
108.289 |
|
H6 |
C1 |
H8 |
107.784 |
|
H7 |
C1 |
H8 |
107.888 |
|
H9 |
C2 |
H10 |
106.813 |
|
H11 |
C4 |
H12 |
117.279 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.