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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
B2PLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7201 |
-0.2499 |
-0.2967 |
|
1.7207 |
-0.3280 |
-0.2018 |
| C2 |
0.5403 |
0.5235 |
0.3087 |
|
0.5401 |
0.5911 |
0.1417 |
| C3 |
-0.7203 |
-0.2925 |
0.3481 |
|
-0.7222 |
-0.1754 |
0.4161 |
| C4 |
-1.8530 |
0.0164 |
-0.2840 |
|
-1.8519 |
-0.0673 |
-0.2838 |
| H5 |
-0.6759 |
-1.2100 |
0.9327 |
|
-0.6819 |
-0.8781 |
1.2470 |
| H6 |
1.5055 |
-0.5358 |
-1.3288 |
|
1.5095 |
-0.9073 |
-1.1034 |
| H7 |
2.6303 |
0.3543 |
-0.2912 |
|
2.6320 |
0.2499 |
-0.3721 |
| H8 |
1.9208 |
-1.1639 |
0.2686 |
|
1.9175 |
-1.0331 |
0.6101 |
| H9 |
0.8020 |
0.8304 |
1.3282 |
|
0.7985 |
1.1867 |
1.0252 |
| H10 |
0.3624 |
1.4398 |
-0.2618 |
|
0.3662 |
1.2969 |
-0.6760 |
| H11 |
-1.9387 |
0.9197 |
-0.8794 |
|
-1.9335 |
0.6185 |
-1.1209 |
| H12 |
-2.7284 |
-0.6190 |
-0.2251 |
|
-2.7287 |
-0.6560 |
-0.0427 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5351 |
2.5245 |
3.5831 |
2.8590 |
1.0923 |
1.0925 |
1.0932 |
2.1564 |
2.1679 |
3.8851 |
4.4644 |
| C2 |
1.5351 |
|
1.5021 |
2.5172 |
2.2076 |
2.1760 |
2.1809 |
2.1805 |
1.0964 |
1.0940 |
2.7773 |
3.5035 |
| C3 |
2.5245 |
1.5021 |
|
1.3334 |
1.0889 |
2.7973 |
3.4718 |
2.7823 |
2.1305 |
2.1319 |
2.1119 |
2.1137 |
| C4 |
3.5831 |
2.5172 |
1.3334 |
| 2.0904 |
3.5604 |
4.4960 |
3.9925 |
3.2110 |
2.6334 |
1.0852 |
1.0833 |
| H5 |
2.8590 |
2.2076 |
1.0889 |
2.0904 |
| 3.2136 |
3.8569 |
2.6807 |
2.5503 |
3.0866 |
3.0682 |
2.4295 |
| H6 |
1.0923 |
2.1760 |
2.7973 |
3.5604 |
3.2136 |
| 1.7703 |
1.7659 |
3.0693 |
2.5195 |
3.7659 |
4.3761 |
| H7 |
1.0925 |
2.1809 |
3.4718 |
4.4960 |
3.8569 |
1.7703 |
| 1.7668 |
2.4883 |
2.5145 |
4.6412 |
5.4467 |
| H8 |
1.0932 |
2.1805 |
2.7823 |
3.9925 |
2.6807 |
1.7659 |
1.7668 |
| 2.5203 |
3.0805 |
4.5337 |
4.7070 |
| H9 |
2.1564 |
1.0964 |
2.1305 |
3.2110 |
2.5503 |
3.0693 |
2.4883 |
2.5203 |
| 1.7587 |
3.5203 |
4.1203 |
| H10 |
2.1679 |
1.0940 |
2.1319 |
2.6334 |
3.0866 |
2.5195 |
2.5145 |
3.0805 |
1.7587 |
| 2.4386 |
3.7139 |
| H11 |
3.8851 |
2.7773 |
2.1119 |
1.0852 |
3.0682 |
3.7659 |
4.6412 |
4.5337 |
3.5203 |
2.4386 |
| 1.8492 |
| H12 |
4.4644 |
3.5035 |
2.1137 |
1.0833 |
2.4295 |
4.3761 |
5.4467 |
4.7070 |
4.1203 |
3.7139 |
1.8492 |
|
Maximum atom distance is 5.4467Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.436 |
|
C2 |
C3 |
C4 |
125.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.922 |
|
C1 |
C2 |
H10 |
109.954 |
|
C2 |
C1 |
H6 |
110.700 |
|
C2 |
C1 |
H7 |
111.079 |
|
C2 |
C1 |
H8 |
111.001 |
|
C2 |
C3 |
H5 |
115.948 |
|
C3 |
C2 |
H9 |
109.150 |
|
C3 |
C2 |
H10 |
109.401 |
|
C3 |
C4 |
H11 |
121.325 |
|
C3 |
C4 |
H12 |
121.656 |
|
C4 |
C3 |
H5 |
118.968 |
|
H6 |
C1 |
H7 |
108.255 |
|
H6 |
C1 |
H8 |
107.808 |
|
H7 |
C1 |
H8 |
107.869 |
|
H9 |
C2 |
H10 |
106.815 |
|
H11 |
C4 |
H12 |
117.019 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.