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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
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7258 |
-0.2389 |
-0.2971 |
|
-1.7275 |
-0.1485 |
0.3429 |
| C2 |
0.5404 |
0.5121 |
0.3144 |
|
-0.5378 |
0.4125 |
-0.4401 |
| C3 |
-0.7193 |
-0.3020 |
0.3320 |
|
0.7193 |
-0.3803 |
-0.2381 |
| C4 |
-1.8618 |
0.0240 |
-0.2771 |
|
1.8610 |
0.0919 |
0.2682 |
| H5 |
-0.6695 |
-1.2469 |
0.8904 |
|
0.6683 |
-1.4387 |
-0.5283 |
| H6 |
1.5280 |
-0.5025 |
-1.3482 |
|
-1.5337 |
-0.1267 |
1.4270 |
| H7 |
2.6421 |
0.3713 |
-0.2655 |
|
-2.6418 |
0.4339 |
0.1483 |
| H8 |
1.9307 |
-1.1756 |
0.2471 |
|
-1.9336 |
-1.1949 |
0.0635 |
| H9 |
0.7965 |
0.7981 |
1.3517 |
|
-0.7897 |
0.4161 |
-1.5171 |
| H10 |
0.3638 |
1.4529 |
-0.2337 |
|
-0.3600 |
1.4640 |
-0.1582 |
| H11 |
-1.9600 |
0.9531 |
-0.8484 |
|
1.9603 |
1.1383 |
0.5753 |
| H12 |
-2.7425 |
-0.6214 |
-0.2263 |
|
2.7398 |
-0.5461 |
0.3924 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5308 |
2.5255 |
3.5974 |
2.8572 |
1.1016 |
1.1013 |
1.1025 |
2.1582 |
2.1729 |
3.9128 |
4.4853 |
| C2 |
1.5308 |
|
1.4999 |
2.5217 |
2.2113 |
2.1838 |
2.1848 |
2.1876 |
1.1061 |
1.1030 |
2.7926 |
3.5150 |
| C3 |
2.5255 |
1.4999 |
|
1.3352 |
1.0987 |
2.8131 |
3.4798 |
2.7915 |
2.1325 |
2.1384 |
2.1232 |
2.1231 |
| C4 |
3.5974 |
2.5217 |
1.3352 |
| 2.0976 |
3.5938 |
4.5174 |
4.0121 |
3.2123 |
2.6452 |
1.0951 |
1.0930 |
| H5 |
2.8572 |
2.2113 |
1.0987 |
2.0976 |
| 3.2240 |
3.8628 |
2.6795 |
2.5581 |
3.1016 |
3.0868 |
2.4363 |
| H6 |
1.1016 |
2.1838 |
2.8131 |
3.5938 |
3.2240 |
| 1.7825 |
1.7777 |
3.0848 |
2.5340 |
3.8124 |
4.4170 |
| H7 |
1.1013 |
2.1848 |
3.4798 |
4.5174 |
3.8628 |
1.7825 |
| 1.7782 |
2.4908 |
2.5222 |
4.6752 |
5.4755 |
| H8 |
1.1025 |
2.1876 |
2.7915 |
4.0121 |
2.6795 |
1.7777 |
1.7782 |
| 2.5303 |
3.0977 |
4.5682 |
4.7297 |
| H9 |
2.1582 |
1.1061 |
2.1325 |
3.2123 |
2.5581 |
3.0848 |
2.4908 |
2.5303 |
| 1.7690 |
3.5302 |
4.1267 |
| H10 |
2.1729 |
1.1030 |
2.1384 |
2.6452 |
3.1016 |
2.5340 |
2.5222 |
3.0977 |
1.7690 |
| 2.4551 |
3.7353 |
| H11 |
3.9128 |
2.7926 |
2.1232 |
1.0951 |
3.0868 |
3.8124 |
4.6752 |
4.5682 |
3.5302 |
2.4551 |
| 1.8650 |
| H12 |
4.4853 |
3.5150 |
2.1231 |
1.0930 |
2.4363 |
4.4170 |
5.4755 |
4.7297 |
4.1267 |
3.7353 |
1.8650 |
|
Maximum atom distance is 5.4755Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.878 |
|
C2 |
C3 |
C4 |
125.507 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.798 |
|
C1 |
C2 |
H10 |
110.119 |
|
C2 |
C1 |
H6 |
111.066 |
|
C2 |
C1 |
H7 |
111.161 |
|
C2 |
C1 |
H8 |
111.317 |
|
C2 |
C3 |
H5 |
115.767 |
|
C3 |
C2 |
H9 |
108.888 |
|
C3 |
C2 |
H10 |
109.530 |
|
C3 |
C4 |
H11 |
121.454 |
|
C3 |
C4 |
H12 |
121.612 |
|
C4 |
C3 |
H5 |
118.722 |
|
H6 |
C1 |
H7 |
108.025 |
|
H6 |
C1 |
H8 |
107.523 |
|
H7 |
C1 |
H8 |
107.578 |
|
H9 |
C2 |
H10 |
106.411 |
|
H11 |
C4 |
H12 |
116.934 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.