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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
BLYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7391 |
-0.2474 |
-0.2946 |
|
-1.7408 |
-0.1523 |
0.3448 |
| C2 |
0.5405 |
0.5216 |
0.3082 |
|
-0.5379 |
0.4169 |
-0.4429 |
| C3 |
-0.7278 |
-0.2946 |
0.3401 |
|
0.7280 |
-0.3790 |
-0.2422 |
| C4 |
-1.8695 |
0.0166 |
-0.2809 |
|
1.8686 |
0.0899 |
0.2726 |
| H5 |
-0.6784 |
-1.2210 |
0.9197 |
|
0.6775 |
-1.4296 |
-0.5424 |
| H6 |
1.5443 |
-0.5218 |
-1.3386 |
|
-1.5502 |
-0.1268 |
1.4248 |
| H7 |
2.6508 |
0.3624 |
-0.2660 |
|
-2.6505 |
0.4277 |
0.1448 |
| H8 |
1.9378 |
-1.1725 |
0.2624 |
|
-1.9407 |
-1.1951 |
0.0654 |
| H9 |
0.7994 |
0.8239 |
1.3358 |
|
-0.7926 |
0.4229 |
-1.5149 |
| H10 |
0.3678 |
1.4476 |
-0.2575 |
|
-0.3641 |
1.4630 |
-0.1554 |
| H11 |
-1.9681 |
0.9269 |
-0.8728 |
|
1.9682 |
1.1283 |
0.5892 |
| H12 |
-2.7478 |
-0.6229 |
-0.2201 |
|
2.7452 |
-0.5433 |
0.3948 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5465 |
2.5477 |
3.6183 |
2.8753 |
1.0969 |
1.0972 |
1.0979 |
2.1654 |
2.1806 |
3.9315 |
4.5033 |
| C2 |
1.5465 |
|
1.5086 |
2.5318 |
2.2128 |
2.1928 |
2.1928 |
2.1965 |
1.1019 |
1.0987 |
2.8022 |
3.5217 |
| C3 |
2.5477 |
1.5086 |
|
1.3364 |
1.0939 |
2.8341 |
3.4949 |
2.8075 |
2.1389 |
2.1431 |
2.1216 |
2.1218 |
| C4 |
3.6183 |
2.5318 |
1.3364 |
| 2.0957 |
3.6142 |
4.5335 |
4.0255 |
3.2231 |
2.6558 |
1.0902 |
1.0882 |
| H5 |
2.8753 |
2.2128 |
1.0939 |
2.0957 |
| 3.2449 |
3.8726 |
2.6980 |
2.5571 |
3.0987 |
3.0806 |
2.4371 |
| H6 |
1.0969 |
2.1928 |
2.8341 |
3.6142 |
3.2449 |
| 1.7767 |
1.7724 |
3.0851 |
2.5360 |
3.8278 |
4.4367 |
| H7 |
1.0972 |
2.1928 |
3.4949 |
4.5335 |
3.8726 |
1.7767 |
| 1.7730 |
2.4913 |
2.5278 |
4.6927 |
5.4880 |
| H8 |
1.0979 |
2.1965 |
2.8075 |
4.0255 |
2.6980 |
1.7724 |
1.7730 |
| 2.5364 |
3.0983 |
4.5773 |
4.7424 |
| H9 |
2.1654 |
1.1019 |
2.1389 |
3.2231 |
2.5571 |
3.0851 |
2.4913 |
2.5364 |
| 1.7645 |
3.5422 |
4.1348 |
| H10 |
2.1806 |
1.0987 |
2.1431 |
2.6558 |
3.0987 |
2.5360 |
2.5278 |
3.0983 |
1.7645 |
| 2.4711 |
3.7410 |
| H11 |
3.9315 |
2.8022 |
2.1216 |
1.0902 |
3.0806 |
3.8278 |
4.6927 |
4.5773 |
3.5422 |
2.4711 |
| 1.8536 |
| H12 |
4.5033 |
3.5217 |
2.1218 |
1.0882 |
2.4371 |
4.4367 |
5.4880 |
4.7424 |
4.1348 |
3.7410 |
1.8536 |
|
Maximum atom distance is 5.4880Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.003 |
|
C2 |
C3 |
C4 |
125.617 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.530 |
|
C1 |
C2 |
H10 |
109.889 |
|
C2 |
C1 |
H6 |
110.961 |
|
C2 |
C1 |
H7 |
110.946 |
|
C2 |
C1 |
H8 |
111.192 |
|
C2 |
C3 |
H5 |
115.559 |
|
C3 |
C2 |
H9 |
109.042 |
|
C3 |
C2 |
H10 |
109.554 |
|
C3 |
C4 |
H11 |
121.603 |
|
C3 |
C4 |
H12 |
121.781 |
|
C4 |
C3 |
H5 |
118.820 |
|
H6 |
C1 |
H7 |
108.141 |
|
H6 |
C1 |
H8 |
107.714 |
|
H7 |
C1 |
H8 |
107.742 |
|
H9 |
C2 |
H10 |
106.613 |
|
H11 |
C4 |
H12 |
116.616 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.