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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
MP2=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7152 |
-0.2493 |
-0.3045 |
|
1.7159 |
-0.3337 |
-0.2028 |
| C2 |
0.5448 |
0.5234 |
0.3168 |
|
0.5446 |
0.5964 |
0.1376 |
| C3 |
-0.7155 |
-0.2964 |
0.3548 |
|
-0.7174 |
-0.1688 |
0.4272 |
| C4 |
-1.8561 |
0.0205 |
-0.2880 |
|
-1.8549 |
-0.0705 |
-0.2876 |
| H5 |
-0.6767 |
-1.2263 |
0.9392 |
|
-0.6827 |
-0.8666 |
1.2754 |
| H6 |
1.4860 |
-0.5303 |
-1.3448 |
|
1.4902 |
-0.9286 |
-1.1022 |
| H7 |
2.6377 |
0.3528 |
-0.3043 |
|
2.6395 |
0.2372 |
-0.3889 |
| H8 |
1.9165 |
-1.1760 |
0.2580 |
|
1.9132 |
-1.0354 |
0.6243 |
| H9 |
0.8166 |
0.8251 |
1.3449 |
|
0.8130 |
1.2071 |
1.0190 |
| H10 |
0.3603 |
1.4521 |
-0.2502 |
|
0.3640 |
1.2985 |
-0.6944 |
| H11 |
-1.9327 |
0.9366 |
-0.8830 |
|
-1.9275 |
0.6109 |
-1.1418 |
| H12 |
-2.7385 |
-0.6226 |
-0.2344 |
|
-2.7388 |
-0.6633 |
-0.0375 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5339 |
2.5190 |
3.5815 |
2.8675 |
1.1017 |
1.1016 |
1.1025 |
2.1639 |
2.1756 |
3.8792 |
4.4699 |
| C2 |
1.5339 |
|
1.5040 |
2.5265 |
2.2228 |
2.1811 |
2.1898 |
2.1847 |
1.1054 |
1.1036 |
2.7836 |
3.5211 |
| C3 |
2.5190 |
1.5040 |
|
1.3470 |
1.0989 |
2.7911 |
3.4785 |
2.7767 |
2.1414 |
2.1402 |
2.1293 |
2.1322 |
| C4 |
3.5815 |
2.5265 |
1.3470 |
| 2.1098 |
3.5482 |
4.5061 |
3.9952 |
3.2337 |
2.6388 |
1.0951 |
1.0932 |
| H5 |
2.8675 |
2.2228 |
1.0989 |
2.1098 |
| 3.2216 |
3.8763 |
2.6816 |
2.5696 |
3.1087 |
3.0945 |
2.4480 |
| H6 |
1.1017 |
2.1811 |
2.7911 |
3.5482 |
3.2216 |
| 1.7858 |
1.7808 |
3.0854 |
2.5289 |
3.7487 |
4.3690 |
| H7 |
1.1016 |
2.1898 |
3.4785 |
4.5061 |
3.8763 |
1.7858 |
| 1.7815 |
2.5019 |
2.5294 |
4.6437 |
5.4645 |
| H8 |
1.1025 |
2.1847 |
2.7767 |
3.9952 |
2.6816 |
1.7808 |
1.7815 |
| 2.5289 |
3.0962 |
4.5366 |
4.7136 |
| H9 |
2.1639 |
1.1054 |
2.1414 |
3.2337 |
2.5696 |
3.0854 |
2.5019 |
2.5289 |
| 1.7736 |
3.5404 |
4.1508 |
| H10 |
2.1756 |
1.1036 |
2.1402 |
2.6388 |
3.1087 |
2.5289 |
2.5294 |
3.0962 |
1.7736 |
| 2.4339 |
3.7293 |
| H11 |
3.8792 |
2.7836 |
2.1293 |
1.0951 |
3.0945 |
3.7487 |
4.6437 |
4.5366 |
3.5404 |
2.4339 |
| 1.8712 |
| H12 |
4.4699 |
3.5211 |
2.1322 |
1.0932 |
2.4480 |
4.3690 |
5.4645 |
4.7136 |
4.1508 |
3.7293 |
1.8712 |
|
Maximum atom distance is 5.4645Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.025 |
|
C2 |
C3 |
C4 |
124.699 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.063 |
|
C1 |
C2 |
H10 |
110.082 |
|
C2 |
C1 |
H6 |
110.623 |
|
C2 |
C1 |
H7 |
111.318 |
|
C2 |
C1 |
H8 |
110.858 |
|
C2 |
C3 |
H5 |
116.429 |
|
C3 |
C2 |
H9 |
109.351 |
|
C3 |
C2 |
H10 |
109.363 |
|
C3 |
C4 |
H11 |
121.019 |
|
C3 |
C4 |
H12 |
121.447 |
|
C4 |
C3 |
H5 |
118.861 |
|
H6 |
C1 |
H7 |
108.285 |
|
H6 |
C1 |
H8 |
107.778 |
|
H7 |
C1 |
H8 |
107.848 |
|
H9 |
C2 |
H10 |
106.816 |
|
H11 |
C4 |
H12 |
117.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.