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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/CEP-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.7446 |
-0.2436 |
-0.3036 |
|
1.7452 |
-0.3182 |
-0.2195 |
C2 |
0.5458 |
0.5251 |
0.3187 |
|
0.5457 |
0.5909 |
0.1681 |
C3 |
-0.7233 |
-0.3122 |
0.3447 |
|
-0.7253 |
-0.2072 |
0.4129 |
C4 |
-1.8839 |
0.0261 |
-0.2841 |
|
-1.8827 |
-0.0492 |
-0.2886 |
H5 |
-0.6755 |
-1.2569 |
0.9036 |
|
-0.6817 |
-0.9668 |
1.2055 |
H6 |
1.5396 |
-0.5060 |
-1.3567 |
|
1.5437 |
-0.8539 |
-1.1640 |
H7 |
2.6656 |
0.3656 |
-0.2716 |
|
2.6674 |
0.2761 |
-0.3485 |
H8 |
1.9405 |
-1.1824 |
0.2454 |
|
1.9369 |
-1.0750 |
0.5626 |
H9 |
0.8128 |
0.8111 |
1.3550 |
|
0.8094 |
1.1448 |
1.0904 |
H10 |
0.3638 |
1.4613 |
-0.2362 |
|
0.3679 |
1.3435 |
-0.6190 |
H11 |
-1.9774 |
0.9559 |
-0.8574 |
|
-1.9720 |
0.6922 |
-1.0913 |
H12 |
-2.7687 |
-0.6209 |
-0.2365 |
|
-2.7691 |
-0.6586 |
-0.0726 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5541 |
2.5526 |
3.6386 |
2.8881 |
1.1045 |
1.1046 |
1.1051 |
2.1753 |
2.1949 |
3.9495 |
4.5295 |
C2 |
1.5541 |
|
1.5207 |
2.5526 |
2.2381 |
2.2040 |
2.2062 |
2.2059 |
1.1077 |
1.1034 |
2.8170 |
3.5507 |
C3 |
2.5526 |
1.5207 |
|
1.3626 |
1.0987 |
2.8378 |
3.5105 |
2.8041 |
2.1546 |
2.1598 |
2.1508 |
2.1486 |
C4 |
3.6386 |
2.5526 |
1.3626 |
| 2.1253 |
3.6268 |
4.5621 |
4.0456 |
3.2519 |
2.6673 |
1.0964 |
1.0971 |
H5 |
2.8881 |
2.2381 |
1.0987 |
2.1253 |
| 3.2526 |
3.8956 |
2.6985 |
2.5875 |
3.1254 |
3.1133 |
2.4669 |
H6 |
1.1045 |
2.2040 |
2.8378 |
3.6268 |
3.2526 |
| 1.7902 |
1.7846 |
3.1010 |
2.5511 |
3.8413 |
4.4530 |
H7 |
1.1046 |
2.2062 |
3.5105 |
4.5621 |
3.8956 |
1.7902 |
| 1.7859 |
2.5054 |
2.5495 |
4.7168 |
5.5232 |
H8 |
1.1051 |
2.2059 |
2.8041 |
4.0456 |
2.6985 |
1.7846 |
1.7859 |
| 2.5450 |
3.1156 |
4.5976 |
4.7669 |
H9 |
2.1753 |
1.1077 |
2.1546 |
3.2519 |
2.5875 |
3.1010 |
2.5054 |
2.5450 |
| 1.7766 |
3.5638 |
4.1726 |
H10 |
2.1949 |
1.1034 |
2.1598 |
2.6673 |
3.1254 |
2.5511 |
2.5495 |
3.1156 |
1.7766 |
| 2.4744 |
3.7614 |
H11 |
3.9495 |
2.8170 |
2.1508 |
1.0964 |
3.1133 |
3.8413 |
4.7168 |
4.5976 |
3.5638 |
2.4744 |
| 1.8703 |
H12 |
4.5295 |
3.5507 |
2.1486 |
1.0971 |
2.4669 |
4.4530 |
5.5232 |
4.7669 |
4.1726 |
3.7614 |
1.8703 |
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Maximum atom distance is 5.5232Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.226 |
|
C2 |
C3 |
C4 |
124.488 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
108.445 |
|
C1 |
C2 |
H10 |
110.211 |
C2 |
C1 |
H6 |
110.861 |
|
C2 |
C1 |
H7 |
111.023 |
C2 |
C1 |
H8 |
110.976 |
|
C2 |
C3 |
H5 |
116.473 |
C3 |
C2 |
H9 |
109.106 |
|
C3 |
C2 |
H10 |
109.762 |
C3 |
C4 |
H11 |
121.635 |
|
C3 |
C4 |
H12 |
121.362 |
C4 |
C3 |
H5 |
119.035 |
|
H6 |
C1 |
H7 |
108.264 |
H6 |
C1 |
H8 |
107.744 |
|
H7 |
C1 |
H8 |
107.838 |
H9 |
C2 |
H10 |
106.932 |
|
H11 |
C4 |
H12 |
117.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.