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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
B3PW91/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7088 |
-0.2797 |
-0.2920 |
|
1.7096 |
-0.3603 |
-0.1752 |
| C2 |
0.5430 |
0.5551 |
0.2862 |
|
0.5425 |
0.6185 |
0.0894 |
| C3 |
-0.7206 |
-0.2625 |
0.3793 |
|
-0.7227 |
-0.1226 |
0.4413 |
| C4 |
-1.8420 |
-0.0066 |
-0.2921 |
|
-1.8407 |
-0.1028 |
-0.2823 |
| H5 |
-0.6700 |
-1.1316 |
1.0369 |
|
-0.6764 |
-0.7258 |
1.3492 |
| H6 |
1.4639 |
-0.6182 |
-1.3048 |
|
1.4689 |
-1.0142 |
-1.0205 |
| H7 |
2.6303 |
0.3129 |
-0.3321 |
|
2.6323 |
0.1859 |
-0.4043 |
| H8 |
1.8948 |
-1.1639 |
0.3299 |
|
1.8916 |
-0.9896 |
0.7047 |
| H9 |
0.8232 |
0.9144 |
1.2874 |
|
0.8187 |
1.2883 |
0.9172 |
| H10 |
0.3673 |
1.4358 |
-0.3446 |
|
0.3710 |
1.2415 |
-0.7976 |
| H11 |
-1.9220 |
0.8501 |
-0.9579 |
|
-1.9164 |
0.4859 |
-1.1940 |
| H12 |
-2.7219 |
-0.6373 |
-0.2028 |
|
-2.7219 |
-0.6688 |
0.0061 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5460 |
2.5205 |
3.5613 |
2.8549 |
1.0956 |
1.0964 |
1.0969 |
2.1690 |
2.1783 |
3.8603 |
4.4460 |
| C2 |
1.5460 |
|
1.5079 |
2.5175 |
2.2090 |
2.1808 |
2.1904 |
2.1874 |
1.1001 |
1.0974 |
2.7768 |
3.5101 |
| C3 |
2.5205 |
1.5079 |
|
1.3319 |
1.0910 |
2.7812 |
3.4736 |
2.7669 |
2.1432 |
2.1429 |
2.1141 |
2.1177 |
| C4 |
3.5613 |
2.5175 |
1.3319 |
| 2.0989 |
3.5112 |
4.4839 |
3.9611 |
3.2321 |
2.6390 |
1.0879 |
1.0863 |
| H5 |
2.8549 |
2.2090 |
1.0910 |
2.0989 |
| 3.2095 |
3.8540 |
2.6607 |
2.5453 |
3.0945 |
3.0779 |
2.4477 |
| H6 |
1.0956 |
2.1808 |
2.7812 |
3.5112 |
3.2095 |
| 1.7814 |
1.7764 |
3.0788 |
2.5186 |
3.7069 |
4.3285 |
| H7 |
1.0964 |
2.1904 |
3.4736 |
4.4839 |
3.8540 |
1.7814 |
| 1.7777 |
2.5001 |
2.5263 |
4.6264 |
5.4375 |
| H8 |
1.0969 |
2.1874 |
2.7669 |
3.9611 |
2.6607 |
1.7764 |
1.7777 |
| 2.5268 |
3.0898 |
4.5037 |
4.6771 |
| H9 |
2.1690 |
1.1001 |
2.1432 |
3.2321 |
2.5453 |
3.0788 |
2.5001 |
2.5268 |
| 1.7729 |
3.5471 |
4.1469 |
| H10 |
2.1783 |
1.0974 |
2.1429 |
2.6390 |
3.0945 |
2.5186 |
2.5263 |
3.0898 |
1.7729 |
| 2.4414 |
3.7231 |
| H11 |
3.8603 |
2.7768 |
2.1141 |
1.0879 |
3.0779 |
3.7069 |
4.6264 |
4.5037 |
3.5471 |
2.4414 |
| 1.8500 |
| H12 |
4.4460 |
3.5101 |
2.1177 |
1.0863 |
2.4477 |
4.3285 |
5.4375 |
4.6771 |
4.1469 |
3.7231 |
1.8500 |
|
Maximum atom distance is 5.4375Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.237 |
|
C2 |
C3 |
C4 |
124.763 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.943 |
|
C1 |
C2 |
H10 |
109.821 |
|
C2 |
C1 |
H6 |
110.122 |
|
C2 |
C1 |
H7 |
110.834 |
|
C2 |
C1 |
H8 |
110.559 |
|
C2 |
C3 |
H5 |
115.487 |
|
C3 |
C2 |
H9 |
109.531 |
|
C3 |
C2 |
H10 |
109.667 |
|
C3 |
C4 |
H11 |
121.450 |
|
C3 |
C4 |
H12 |
121.934 |
|
C4 |
C3 |
H5 |
119.736 |
|
H6 |
C1 |
H7 |
108.727 |
|
H6 |
C1 |
H8 |
108.236 |
|
H7 |
C1 |
H8 |
108.290 |
|
H9 |
C2 |
H10 |
107.564 |
|
H11 |
C4 |
H12 |
116.616 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.