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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 C5H8 (1,3-Butadiene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5845 |
1.7368 |
0.0000 |
|
1.8135 |
-0.2635 |
0.0000 |
| C2 |
0.0000 |
0.5238 |
0.0000 |
|
0.5153 |
0.0939 |
0.0000 |
| C3 |
-0.8309 |
-0.6833 |
0.0000 |
|
-0.5232 |
-0.9400 |
0.0000 |
| C4 |
-0.3669 |
-1.9441 |
0.0000 |
|
-1.8468 |
-0.7096 |
0.0000 |
| C5 |
1.4954 |
0.3691 |
0.0000 |
|
0.0950 |
1.5373 |
0.0000 |
| H6 |
-1.6614 |
1.8413 |
0.0000 |
|
2.1094 |
-1.3042 |
0.0000 |
| H7 |
-0.0013 |
2.6473 |
0.0000 |
|
2.6046 |
0.4735 |
0.0000 |
| H8 |
-1.9044 |
-0.5214 |
0.0000 |
|
-0.1714 |
-1.9671 |
0.0000 |
| H9 |
0.6904 |
-2.1677 |
0.0000 |
|
-2.2563 |
0.2905 |
0.0000 |
| H10 |
-1.0438 |
-2.7861 |
0.0000 |
|
-2.5538 |
-1.5266 |
0.0000 |
| H11 |
1.9845 |
1.3410 |
0.0000 |
|
0.9634 |
2.1929 |
0.0000 |
| H12 |
1.8290 |
-0.1840 |
0.8788 |
|
-0.5090 |
1.7664 |
0.8788 |
| H13 |
1.8290 |
-0.1840 |
-0.8788 |
|
-0.5090 |
1.7664 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3465 |
2.4326 |
3.6873 |
2.4892 |
1.0820 |
1.0813 |
2.6157 |
4.1073 |
4.5462 |
2.5993 |
3.2073 |
3.2073 |
| C2 |
1.3465 |
|
1.4654 |
2.4950 |
1.5033 |
2.1204 |
2.1236 |
2.1724 |
2.7786 |
3.4706 |
2.1462 |
2.1491 |
2.1491 |
| C3 |
2.4326 |
1.4654 |
|
1.3435 |
2.5533 |
2.6577 |
3.4324 |
1.0856 |
2.1255 |
2.1136 |
3.4677 |
2.8455 |
2.8455 |
| C4 |
3.6873 |
2.4950 |
1.3435 |
| 2.9697 |
4.0006 |
4.6060 |
2.0948 |
1.0807 |
1.0804 |
4.0400 |
2.9483 |
2.9483 |
| C5 |
2.4892 |
1.5033 |
2.5533 |
2.9697 |
| 3.4832 |
2.7258 |
3.5145 |
2.6615 |
4.0501 |
1.0881 |
1.0907 |
1.0907 |
| H6 |
1.0820 |
2.1204 |
2.6577 |
4.0006 |
3.4832 |
| 1.8454 |
2.3752 |
4.6479 |
4.6684 |
3.6801 |
4.1300 |
4.1300 |
| H7 |
1.0813 |
2.1236 |
3.4324 |
4.6060 |
2.7258 |
1.8454 |
| 3.6963 |
4.8644 |
5.5326 |
2.3770 |
3.4841 |
3.4841 |
| H8 |
2.6157 |
2.1724 |
1.0856 |
2.0948 |
3.5145 |
2.3752 |
3.6963 |
| 3.0730 |
2.4227 |
4.3119 |
3.8503 |
3.8503 |
| H9 |
4.1073 |
2.7786 |
2.1255 |
1.0807 |
2.6615 |
4.6479 |
4.8644 |
3.0730 |
| 1.8412 |
3.7398 |
2.4502 |
2.4502 |
| H10 |
4.5462 |
3.4706 |
2.1136 |
1.0804 |
4.0501 |
4.6684 |
5.5326 |
2.4227 |
1.8412 |
| 5.1190 |
3.9745 |
3.9745 |
| H11 |
2.5993 |
2.1462 |
3.4677 |
4.0400 |
1.0881 |
3.6801 |
2.3770 |
4.3119 |
3.7398 |
5.1190 |
| 1.7670 |
1.7670 |
| H12 |
3.2073 |
2.1491 |
2.8455 |
2.9483 |
1.0907 |
4.1300 |
3.4841 |
3.8503 |
2.4502 |
3.9745 |
1.7670 |
| 1.7575 |
| H13 |
3.2073 |
2.1491 |
2.8455 |
2.9483 |
1.0907 |
4.1300 |
3.4841 |
3.8503 |
2.4502 |
3.9745 |
1.7670 |
1.7575 |
|
Maximum atom distance is 5.5326Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.730 |
|
C1 |
C2 |
C5 |
121.629 |
|
C2 |
C3 |
C4 |
125.252 |
|
C3 |
C2 |
C5 |
118.640 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.268 |
|
C2 |
C1 |
H7 |
121.634 |
|
C2 |
C3 |
H8 |
115.966 |
|
C2 |
C5 |
H11 |
110.814 |
|
C2 |
C5 |
H12 |
110.883 |
|
C2 |
C5 |
H13 |
110.883 |
|
C3 |
C4 |
H9 |
122.143 |
|
C3 |
C4 |
H10 |
121.000 |
|
C4 |
C3 |
H8 |
118.782 |
|
H6 |
C1 |
H7 |
117.098 |
|
H9 |
C4 |
H10 |
116.857 |
|
H11 |
C5 |
H12 |
108.391 |
|
H11 |
C5 |
H13 |
108.391 |
|
H12 |
C5 |
H13 |
107.360 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.