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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5891 |
1.7394 |
0.0000 |
|
1.8181 |
-0.2585 |
0.0000 |
| C2 |
0.0000 |
0.5282 |
0.0000 |
|
0.5191 |
0.0973 |
0.0000 |
| C3 |
-0.8259 |
-0.6860 |
0.0000 |
|
-0.5221 |
-0.9382 |
0.0000 |
| C4 |
-0.3693 |
-1.9487 |
0.0000 |
|
-1.8473 |
-0.7221 |
0.0000 |
| C5 |
1.4982 |
0.3701 |
0.0000 |
|
0.0877 |
1.5407 |
0.0000 |
| H6 |
-1.6754 |
1.8439 |
0.0000 |
|
2.1210 |
-1.3069 |
0.0000 |
| H7 |
-0.0081 |
2.6625 |
0.0000 |
|
2.6183 |
0.4827 |
0.0000 |
| H8 |
-1.9059 |
-0.5093 |
0.0000 |
|
-0.1493 |
-1.9671 |
0.0000 |
| H9 |
0.6955 |
-2.1859 |
0.0000 |
|
-2.2766 |
0.2807 |
0.0000 |
| H10 |
-1.0544 |
-2.7964 |
0.0000 |
|
-2.5542 |
-1.5517 |
0.0000 |
| H11 |
1.9945 |
1.3476 |
0.0000 |
|
0.9570 |
2.2087 |
0.0000 |
| H12 |
1.8354 |
-0.1897 |
0.8846 |
|
-0.5246 |
1.7690 |
0.8846 |
| H13 |
1.8354 |
-0.1897 |
-0.8846 |
|
-0.5246 |
1.7690 |
-0.8846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3469 |
2.4369 |
3.6947 |
2.4964 |
1.0913 |
1.0908 |
2.6058 |
4.1301 |
4.5596 |
2.6132 |
3.2221 |
3.2221 |
| C2 |
1.3469 |
|
1.4685 |
2.5043 |
1.5065 |
2.1303 |
2.1343 |
2.1700 |
2.8018 |
3.4878 |
2.1563 |
2.1602 |
2.1602 |
| C3 |
2.4369 |
1.4685 |
|
1.3427 |
2.5528 |
2.6687 |
3.4469 |
1.0943 |
2.1364 |
2.1227 |
3.4772 |
2.8480 |
2.8480 |
| C4 |
3.6947 |
2.5043 |
1.3427 |
| 2.9773 |
4.0112 |
4.6253 |
2.1056 |
1.0908 |
1.0900 |
4.0563 |
2.9559 |
2.9559 |
| C5 |
2.4964 |
1.5065 |
2.5528 |
2.9773 |
| 3.4991 |
2.7429 |
3.5158 |
2.6791 |
4.0673 |
1.0963 |
1.0997 |
1.0997 |
| H6 |
1.0913 |
2.1303 |
2.6687 |
4.0112 |
3.4991 |
| 1.8574 |
2.3644 |
4.6755 |
4.6817 |
3.7033 |
4.1525 |
4.1525 |
| H7 |
1.0908 |
2.1343 |
3.4469 |
4.6253 |
2.7429 |
1.8574 |
| 3.6962 |
4.8991 |
5.5583 |
2.3956 |
3.5093 |
3.5093 |
| H8 |
2.6058 |
2.1700 |
1.0943 |
2.1056 |
3.5158 |
2.3644 |
3.6962 |
| 3.0949 |
2.4405 |
4.3199 |
3.8577 |
3.8577 |
| H9 |
4.1301 |
2.8018 |
2.1364 |
1.0908 |
2.6791 |
4.6755 |
4.8991 |
3.0949 |
| 1.8533 |
3.7648 |
2.4631 |
2.4631 |
| H10 |
4.5596 |
3.4878 |
2.1227 |
1.0900 |
4.0673 |
4.6817 |
5.5583 |
2.4405 |
1.8533 |
| 5.1449 |
3.9911 |
3.9911 |
| H11 |
2.6132 |
2.1563 |
3.4772 |
4.0563 |
1.0963 |
3.7033 |
2.3956 |
4.3199 |
3.7648 |
5.1449 |
| 1.7807 |
1.7807 |
| H12 |
3.2221 |
2.1602 |
2.8480 |
2.9559 |
1.0997 |
4.1525 |
3.5093 |
3.8577 |
2.4631 |
3.9911 |
1.7807 |
| 1.7691 |
| H13 |
3.2221 |
2.1602 |
2.8480 |
2.9559 |
1.0997 |
4.1525 |
3.5093 |
3.8577 |
2.4631 |
3.9911 |
1.7807 |
1.7691 |
|
Maximum atom distance is 5.5583Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.837 |
|
C1 |
C2 |
C5 |
121.962 |
|
C2 |
C3 |
C4 |
125.892 |
|
C3 |
C2 |
C5 |
118.201 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
121.434 |
|
C2 |
C1 |
H7 |
121.872 |
|
C2 |
C3 |
H8 |
114.928 |
|
C2 |
C5 |
H11 |
110.895 |
|
C2 |
C5 |
H12 |
110.997 |
|
C2 |
C5 |
H13 |
110.997 |
|
C3 |
C4 |
H9 |
122.441 |
|
C3 |
C4 |
H10 |
121.169 |
|
C4 |
C3 |
H8 |
119.180 |
|
H6 |
C1 |
H7 |
116.695 |
|
H9 |
C4 |
H10 |
116.390 |
|
H11 |
C5 |
H12 |
108.363 |
|
H11 |
C5 |
H13 |
108.363 |
|
H12 |
C5 |
H13 |
107.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.