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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 (1,2-Butadiene, 3-methyl-)
1A1 C2V
1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N
LSDA/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.2420 |
|
2.2420 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9316 |
|
0.9316 |
0.0000 |
0.0000 |
| H3 |
-0.9388 |
0.0000 |
2.8190 |
|
2.8190 |
0.0000 |
-0.9388 |
| H4 |
0.9388 |
0.0000 |
2.8190 |
|
2.8190 |
0.0000 |
0.9388 |
| C5 |
0.0000 |
0.0000 |
-0.3831 |
|
-0.3831 |
0.0000 |
0.0000 |
| C6 |
0.0000 |
1.2688 |
-1.1688 |
|
-1.1688 |
1.2688 |
0.0000 |
| C7 |
0.0000 |
-1.2688 |
-1.1688 |
|
-1.1688 |
-1.2688 |
0.0000 |
| H8 |
0.0000 |
2.1592 |
-0.5159 |
|
-0.5159 |
2.1592 |
0.0000 |
| H9 |
0.0000 |
-2.1592 |
-0.5159 |
|
-0.5159 |
-2.1592 |
0.0000 |
| H10 |
0.8900 |
1.3141 |
-1.8309 |
|
-1.8309 |
1.3141 |
0.8900 |
| H11 |
-0.8900 |
1.3141 |
-1.8309 |
|
-1.8309 |
1.3141 |
-0.8900 |
| H12 |
-0.8900 |
-1.3141 |
-1.8309 |
|
-1.8309 |
-1.3141 |
-0.8900 |
| H13 |
0.8900 |
-1.3141 |
-1.8309 |
|
-1.8309 |
-1.3141 |
0.8900 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3104 |
1.1019 |
1.1019 |
2.6251 |
3.6392 |
3.6392 |
3.5026 |
3.5026 |
4.3713 |
4.3713 |
4.3713 |
4.3713 |
| C2 |
1.3104 |
| 2.1080 |
2.1080 |
1.3147 |
2.4540 |
2.4540 |
2.5995 |
2.5995 |
3.1860 |
3.1860 |
3.1860 |
3.1860 |
| H3 |
1.1019 |
2.1080 |
| 1.8776 |
3.3368 |
4.2888 |
4.2888 |
4.0823 |
4.0823 |
5.1666 |
4.8323 |
4.8323 |
5.1666 |
| H4 |
1.1019 |
2.1080 |
1.8776 |
| 3.3368 |
4.2888 |
4.2888 |
4.0823 |
4.0823 |
4.8323 |
5.1666 |
5.1666 |
4.8323 |
| C5 |
2.6251 |
1.3147 |
3.3368 |
3.3368 |
|
1.4925 |
1.4925 |
2.1633 |
2.1633 |
2.1483 |
2.1483 |
2.1483 |
2.1483 |
| C6 |
3.6392 |
2.4540 |
4.2888 |
4.2888 |
1.4925 |
| 2.5377 |
1.1041 |
3.4897 |
1.1102 |
1.1102 |
2.8111 |
2.8111 |
| C7 |
3.6392 |
2.4540 |
4.2888 |
4.2888 |
1.4925 |
2.5377 |
| 3.4897 |
1.1041 |
2.8111 |
2.8111 |
1.1102 |
1.1102 |
| H8 |
3.5026 |
2.5995 |
4.0823 |
4.0823 |
2.1633 |
1.1041 |
3.4897 |
| 4.3184 |
1.7988 |
1.7988 |
3.8191 |
3.8191 |
| H9 |
3.5026 |
2.5995 |
4.0823 |
4.0823 |
2.1633 |
3.4897 |
1.1041 |
4.3184 |
| 3.8191 |
3.8191 |
1.7988 |
1.7988 |
| H10 |
4.3713 |
3.1860 |
5.1666 |
4.8323 |
2.1483 |
1.1102 |
2.8111 |
1.7988 |
3.8191 |
| 1.7801 |
3.1743 |
2.6282 |
| H11 |
4.3713 |
3.1860 |
4.8323 |
5.1666 |
2.1483 |
1.1102 |
2.8111 |
1.7988 |
3.8191 |
1.7801 |
| 2.6282 |
3.1743 |
| H12 |
4.3713 |
3.1860 |
4.8323 |
5.1666 |
2.1483 |
2.8111 |
1.1102 |
3.8191 |
1.7988 |
3.1743 |
2.6282 |
| 1.7801 |
| H13 |
4.3713 |
3.1860 |
5.1666 |
4.8323 |
2.1483 |
2.8111 |
1.1102 |
3.8191 |
1.7988 |
2.6282 |
3.1743 |
1.7801 |
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Maximum atom distance is 5.1666Å
between atoms H3 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
180.000 |
|
C2 |
C5 |
C6 |
121.770 |
|
C2 |
C5 |
C7 |
121.770 |
|
C6 |
C5 |
C7 |
116.461 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.574 |
|
C2 |
C1 |
H4 |
121.574 |
|
H3 |
C1 |
H4 |
116.853 |
|
C5 |
C6 |
H8 |
111.977 |
|
C5 |
C6 |
H10 |
110.404 |
|
C5 |
C6 |
H11 |
110.404 |
|
C5 |
C7 |
H9 |
111.977 |
|
C5 |
C7 |
H12 |
110.404 |
|
C5 |
C7 |
H13 |
110.404 |
|
H8 |
C6 |
H10 |
108.650 |
|
H8 |
C6 |
H11 |
108.650 |
|
H9 |
C7 |
H12 |
108.650 |
|
H9 |
C7 |
H13 |
108.650 |
|
H10 |
C6 |
H11 |
106.584 |
|
H12 |
C7 |
H13 |
106.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.