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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
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5680 |
1.7538 |
0.0000 |
|
1.8290 |
-0.2310 |
0.0000 |
| C2 |
0.0000 |
0.5277 |
0.0000 |
|
0.5184 |
0.0984 |
0.0000 |
| C3 |
-0.8427 |
-0.6791 |
0.0000 |
|
-0.5100 |
-0.9546 |
0.0000 |
| C4 |
-0.3887 |
-1.9472 |
0.0000 |
|
-1.8405 |
-0.7451 |
0.0000 |
| C5 |
1.5100 |
0.3507 |
0.0000 |
|
0.0629 |
1.5489 |
0.0000 |
| H6 |
-1.6518 |
1.8765 |
0.0000 |
|
2.1517 |
-1.2728 |
0.0000 |
| H7 |
0.0326 |
2.6628 |
0.0000 |
|
2.6100 |
0.5287 |
0.0000 |
| H8 |
-1.9208 |
-0.4978 |
0.0000 |
|
-0.1308 |
-1.9799 |
0.0000 |
| H9 |
0.6751 |
-2.1818 |
0.0000 |
|
-2.2694 |
0.2563 |
0.0000 |
| H10 |
-1.0744 |
-2.7937 |
0.0000 |
|
-2.5443 |
-1.5766 |
0.0000 |
| H11 |
2.0150 |
1.3255 |
0.0000 |
|
0.9264 |
2.2269 |
0.0000 |
| H12 |
1.8305 |
-0.2133 |
0.8903 |
|
-0.5510 |
1.7586 |
0.8903 |
| H13 |
1.8305 |
-0.2133 |
-0.8903 |
|
-0.5510 |
1.7586 |
-0.8903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3513 |
2.4484 |
3.7054 |
2.5074 |
1.0907 |
1.0896 |
2.6268 |
4.1273 |
4.5756 |
2.6184 |
3.2273 |
3.2273 |
| C2 |
1.3513 |
|
1.4720 |
2.5053 |
1.5204 |
2.1326 |
2.1354 |
2.1774 |
2.7923 |
3.4908 |
2.1672 |
2.1662 |
2.1662 |
| C3 |
2.4484 |
1.4720 |
|
1.3469 |
2.5683 |
2.6806 |
3.4547 |
1.0932 |
2.1358 |
2.1272 |
3.4908 |
2.8559 |
2.8559 |
| C4 |
3.7054 |
2.5053 |
1.3469 |
| 2.9809 |
4.0269 |
4.6293 |
2.1090 |
1.0893 |
1.0893 |
4.0606 |
2.9536 |
2.9536 |
| C5 |
2.5074 |
1.5204 |
2.5683 |
2.9809 |
| 3.5108 |
2.7439 |
3.5342 |
2.6666 |
4.0701 |
1.0979 |
1.1016 |
1.1016 |
| H6 |
1.0907 |
2.1326 |
2.6806 |
4.0269 |
3.5108 |
| 1.8590 |
2.3895 |
4.6781 |
4.7058 |
3.7080 |
4.1577 |
4.1577 |
| H7 |
1.0896 |
2.1354 |
3.4547 |
4.6293 |
2.7439 |
1.8590 |
| 3.7156 |
4.8871 |
5.5677 |
2.3913 |
3.5068 |
3.5068 |
| H8 |
2.6268 |
2.1774 |
1.0932 |
2.1090 |
3.5342 |
2.3895 |
3.7156 |
| 3.0942 |
2.4469 |
4.3377 |
3.8660 |
3.8660 |
| H9 |
4.1273 |
2.7923 |
2.1358 |
1.0893 |
2.6666 |
4.6781 |
4.8871 |
3.0942 |
| 1.8534 |
3.7546 |
2.4500 |
2.4500 |
| H10 |
4.5756 |
3.4908 |
2.1272 |
1.0893 |
4.0701 |
4.7058 |
5.5677 |
2.4469 |
1.8534 |
| 5.1490 |
3.9861 |
3.9861 |
| H11 |
2.6184 |
2.1672 |
3.4908 |
4.0606 |
1.0979 |
3.7080 |
2.3913 |
4.3377 |
3.7546 |
5.1490 |
| 1.7874 |
1.7874 |
| H12 |
3.2273 |
2.1662 |
2.8559 |
2.9536 |
1.1016 |
4.1577 |
3.5068 |
3.8660 |
2.4500 |
3.9861 |
1.7874 |
| 1.7807 |
| H13 |
3.2273 |
2.1662 |
2.8559 |
2.9536 |
1.1016 |
4.1577 |
3.5068 |
3.8660 |
2.4500 |
3.9861 |
1.7874 |
1.7807 |
|
Maximum atom distance is 5.5677Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.288 |
|
C1 |
C2 |
C5 |
122.003 |
|
C2 |
C3 |
C4 |
125.464 |
|
C3 |
C2 |
C5 |
117.709 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.588 |
|
C2 |
C1 |
H7 |
121.916 |
|
C2 |
C3 |
H8 |
114.976 |
|
C2 |
C5 |
H11 |
110.783 |
|
C2 |
C5 |
H12 |
110.508 |
|
C2 |
C5 |
H13 |
110.508 |
|
C3 |
C4 |
H9 |
122.409 |
|
C3 |
C4 |
H10 |
121.370 |
|
C4 |
C3 |
H8 |
119.560 |
|
H6 |
C1 |
H7 |
116.496 |
|
H9 |
C4 |
H10 |
116.221 |
|
H11 |
C5 |
H12 |
108.629 |
|
H11 |
C5 |
H13 |
108.629 |
|
H12 |
C5 |
H13 |
107.697 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.