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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
B2PLYP=FULLultrafine/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7128 |
-0.2862 |
-0.2897 |
|
1.7137 |
-0.3674 |
-0.1665 |
| C2 |
0.5452 |
0.5611 |
0.2803 |
|
0.5446 |
0.6232 |
0.0746 |
| C3 |
-0.7243 |
-0.2555 |
0.3876 |
|
-0.7264 |
-0.1081 |
0.4481 |
| C4 |
-1.8447 |
-0.0119 |
-0.2953 |
|
-1.8433 |
-0.1125 |
-0.2822 |
| H5 |
-0.6774 |
-1.1083 |
1.0618 |
|
-0.6837 |
-0.6795 |
1.3731 |
| H6 |
1.4631 |
-0.6408 |
-1.2928 |
|
1.4680 |
-1.0432 |
-0.9895 |
| H7 |
2.6313 |
0.3051 |
-0.3441 |
|
2.6332 |
0.1700 |
-0.4152 |
| H8 |
1.8997 |
-1.1567 |
0.3463 |
|
1.8966 |
-0.9685 |
0.7292 |
| H9 |
0.8265 |
0.9366 |
1.2716 |
|
0.8220 |
1.3146 |
0.8794 |
| H10 |
0.3686 |
1.4281 |
-0.3649 |
|
0.3722 |
1.2179 |
-0.8286 |
| H11 |
-1.9213 |
0.8286 |
-0.9776 |
|
-1.9158 |
0.4446 |
-1.2107 |
| H12 |
-2.7244 |
-0.6371 |
-0.1978 |
|
-2.7243 |
-0.6671 |
0.0187 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5511 |
2.5296 |
3.5680 |
2.8663 |
1.0929 |
1.0937 |
1.0941 |
2.1721 |
2.1797 |
3.8630 |
4.4520 |
| C2 |
1.5511 |
|
1.5132 |
2.5241 |
2.2118 |
2.1821 |
2.1926 |
2.1886 |
1.0967 |
1.0951 |
2.7816 |
3.5148 |
| C3 |
2.5296 |
1.5132 |
|
1.3346 |
1.0881 |
2.7851 |
3.4799 |
2.7747 |
2.1465 |
2.1436 |
2.1147 |
2.1186 |
| C4 |
3.5680 |
2.5241 |
1.3346 |
| 2.0991 |
3.5116 |
4.4874 |
3.9677 |
3.2388 |
2.6414 |
1.0853 |
1.0836 |
| H5 |
2.8663 |
2.2118 |
1.0881 |
2.0991 |
| 3.2163 |
3.8629 |
2.6751 |
2.5470 |
3.0924 |
3.0754 |
2.4492 |
| H6 |
1.0929 |
2.1821 |
2.7851 |
3.5116 |
3.2163 |
| 1.7775 |
1.7729 |
3.0773 |
2.5178 |
3.7031 |
4.3282 |
| H7 |
1.0937 |
2.1926 |
3.4799 |
4.4874 |
3.8629 |
1.7775 |
| 1.7744 |
2.5033 |
2.5261 |
4.6262 |
5.4399 |
| H8 |
1.0941 |
2.1886 |
2.7747 |
3.9677 |
2.6751 |
1.7729 |
1.7744 |
| 2.5278 |
3.0872 |
4.5049 |
4.6849 |
| H9 |
2.1721 |
1.0967 |
2.1465 |
3.2388 |
2.5470 |
3.0773 |
2.5033 |
2.5278 |
| 1.7689 |
3.5526 |
4.1526 |
| H10 |
2.1797 |
1.0951 |
2.1436 |
2.6414 |
3.0924 |
2.5178 |
2.5261 |
3.0872 |
1.7689 |
| 2.4451 |
3.7228 |
| H11 |
3.8630 |
2.7816 |
2.1147 |
1.0853 |
3.0754 |
3.7031 |
4.6262 |
4.5049 |
3.5526 |
2.4451 |
| 1.8442 |
| H12 |
4.4520 |
3.5148 |
2.1186 |
1.0836 |
2.4492 |
4.3282 |
5.4399 |
4.6849 |
4.1526 |
3.7228 |
1.8442 |
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Maximum atom distance is 5.4399Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.272 |
|
C2 |
C3 |
C4 |
124.717 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.030 |
|
C1 |
C2 |
H10 |
109.714 |
|
C2 |
C1 |
H6 |
110.029 |
|
C2 |
C1 |
H7 |
110.807 |
|
C2 |
C1 |
H8 |
110.463 |
|
C2 |
C3 |
H5 |
115.513 |
|
C3 |
C2 |
H9 |
109.628 |
|
C3 |
C2 |
H10 |
109.497 |
|
C3 |
C4 |
H11 |
121.491 |
|
C3 |
C4 |
H12 |
122.017 |
|
C4 |
C3 |
H5 |
119.754 |
|
H6 |
C1 |
H7 |
108.761 |
|
H6 |
C1 |
H8 |
108.320 |
|
H7 |
C1 |
H8 |
108.395 |
|
H9 |
C2 |
H10 |
107.624 |
|
H11 |
C4 |
H12 |
116.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.