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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
BLYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7313 |
-0.2809 |
-0.2938 |
|
1.7322 |
-0.3627 |
-0.1748 |
| C2 |
0.5465 |
0.5576 |
0.2888 |
|
0.5460 |
0.6221 |
0.0883 |
| C3 |
-0.7314 |
-0.2647 |
0.3810 |
|
-0.7335 |
-0.1222 |
0.4441 |
| C4 |
-1.8619 |
-0.0069 |
-0.2950 |
|
-1.8605 |
-0.1054 |
-0.2845 |
| H5 |
-0.6808 |
-1.1384 |
1.0433 |
|
-0.6872 |
-0.7241 |
1.3607 |
| H6 |
1.4932 |
-0.6157 |
-1.3162 |
|
1.4982 |
-1.0201 |
-1.0275 |
| H7 |
2.6555 |
0.3202 |
-0.3231 |
|
2.6574 |
0.1941 |
-0.3991 |
| H8 |
1.9167 |
-1.1730 |
0.3284 |
|
1.9136 |
-0.9954 |
0.7108 |
| H9 |
0.8283 |
0.9170 |
1.2970 |
|
0.8238 |
1.2980 |
0.9196 |
| H10 |
0.3716 |
1.4443 |
-0.3449 |
|
0.3752 |
1.2459 |
-0.8062 |
| H11 |
-1.9433 |
0.8540 |
-0.9655 |
|
-1.9377 |
0.4817 |
-1.2046 |
| H12 |
-2.7484 |
-0.6392 |
-0.2048 |
|
-2.7483 |
-0.6713 |
0.0079 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5641 |
2.5536 |
3.6036 |
2.8882 |
1.1018 |
1.1028 |
1.1033 |
2.1866 |
2.1972 |
3.9041 |
4.4949 |
| C2 |
1.5641 |
|
1.5224 |
2.5416 |
2.2253 |
2.2019 |
2.2088 |
2.2077 |
1.1069 |
1.1038 |
2.8036 |
3.5401 |
| C3 |
2.5536 |
1.5224 |
|
1.3421 |
1.0975 |
2.8200 |
3.5084 |
2.8001 |
2.1606 |
2.1596 |
2.1291 |
2.1334 |
| C4 |
3.6036 |
2.5416 |
1.3421 |
| 2.1133 |
3.5595 |
4.5293 |
4.0033 |
3.2596 |
2.6640 |
1.0942 |
1.0927 |
| H5 |
2.8882 |
2.2253 |
1.0975 |
2.1133 |
| 3.2506 |
3.8892 |
2.6944 |
2.5625 |
3.1152 |
3.0981 |
2.4660 |
| H6 |
1.1018 |
2.2019 |
2.8200 |
3.5595 |
3.2506 |
| 1.7925 |
1.7874 |
3.1016 |
2.5387 |
3.7539 |
4.3848 |
| H7 |
1.1028 |
2.2088 |
3.5084 |
4.5293 |
3.8892 |
1.7925 |
| 1.7888 |
2.5139 |
2.5456 |
4.6740 |
5.4897 |
| H8 |
1.1033 |
2.2077 |
2.8001 |
4.0033 |
2.6944 |
1.7874 |
1.7888 |
| 2.5477 |
3.1130 |
4.5478 |
4.7257 |
| H9 |
2.1866 |
1.1069 |
2.1606 |
3.2596 |
2.5625 |
3.1016 |
2.5139 |
2.5477 |
| 1.7839 |
3.5783 |
4.1797 |
| H10 |
2.1972 |
1.1038 |
2.1596 |
2.6640 |
3.1152 |
2.5387 |
2.5456 |
3.1130 |
1.7839 |
| 2.4682 |
3.7543 |
| H11 |
3.9041 |
2.8036 |
2.1291 |
1.0942 |
3.0981 |
3.7539 |
4.6740 |
4.5478 |
3.5783 |
2.4682 |
| 1.8592 |
| H12 |
4.4949 |
3.5401 |
2.1334 |
1.0927 |
2.4660 |
4.3848 |
5.4897 |
4.7257 |
4.1797 |
3.7543 |
1.8592 |
|
Maximum atom distance is 5.4897Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.648 |
|
C2 |
C3 |
C4 |
124.944 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.692 |
|
C1 |
C2 |
H10 |
109.689 |
|
C2 |
C1 |
H6 |
110.165 |
|
C2 |
C1 |
H7 |
110.640 |
|
C2 |
C1 |
H8 |
110.531 |
|
C2 |
C3 |
H5 |
115.328 |
|
C3 |
C2 |
H9 |
109.506 |
|
C3 |
C2 |
H10 |
109.611 |
|
C3 |
C4 |
H11 |
121.495 |
|
C3 |
C4 |
H12 |
122.044 |
|
C4 |
C3 |
H5 |
119.715 |
|
H6 |
C1 |
H7 |
108.785 |
|
H6 |
C1 |
H8 |
108.297 |
|
H7 |
C1 |
H8 |
108.356 |
|
H9 |
C2 |
H10 |
107.603 |
|
H11 |
C4 |
H12 |
116.461 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.