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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-Pentadiene)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3 INChIKey=LVMTVPFRTKXRPH-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4102 |
0.5187 |
-0.0000 |
|
1.4148 |
-0.5061 |
0.0000 |
| C2 |
1.5350 |
-1.0434 |
-0.0001 |
|
1.5256 |
1.0571 |
-0.0001 |
| C3 |
-0.0586 |
1.0394 |
0.0001 |
|
-0.0493 |
-1.0399 |
0.0001 |
| C4 |
-1.1459 |
0.2783 |
-0.0004 |
|
-1.1433 |
-0.2885 |
-0.0004 |
| C5 |
-2.2343 |
-0.4774 |
0.0003 |
|
-2.2385 |
0.4575 |
0.0002 |
| H6 |
1.9313 |
0.9362 |
-0.8936 |
|
1.9396 |
-0.9190 |
-0.8935 |
| H7 |
1.9314 |
0.9361 |
0.8935 |
|
1.9396 |
-0.9188 |
0.8936 |
| H8 |
1.0492 |
-1.4734 |
0.8983 |
|
1.0360 |
1.4827 |
0.8983 |
| H9 |
2.6030 |
-1.3410 |
-0.0002 |
|
2.5910 |
1.3642 |
-0.0002 |
| H10 |
1.0491 |
-1.4733 |
-0.8986 |
|
1.0360 |
1.4826 |
-0.8986 |
| H11 |
-0.1642 |
2.1462 |
0.0004 |
|
-0.1450 |
-2.1475 |
0.0005 |
| H12 |
-2.7185 |
-0.8120 |
0.9389 |
|
-2.7257 |
0.7878 |
0.9388 |
| H13 |
-2.7195 |
-0.8125 |
-0.9376 |
|
-2.7266 |
0.7882 |
-0.9377 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5671 |
1.5584 |
2.5674 |
3.7782 |
1.1155 |
1.1155 |
2.2149 |
2.2094 |
2.2149 |
2.2643 |
4.4384 |
4.4391 |
| C2 |
1.5671 |
| 2.6225 |
2.9889 |
3.8115 |
2.2078 |
2.2078 |
1.1082 |
1.1088 |
1.1082 |
3.6139 |
4.3620 |
4.3626 |
| C3 |
1.5584 |
2.6225 |
|
1.3272 |
2.6522 |
2.1839 |
2.1838 |
2.8893 |
3.5708 |
2.8894 |
1.1118 |
3.3741 |
3.3748 |
| C4 |
2.5674 |
2.9889 |
1.3272 |
|
1.3251 |
3.2711 |
3.2713 |
2.9486 |
4.0837 |
2.9484 |
2.1101 |
2.1317 |
2.1318 |
| C5 |
3.7782 |
3.8115 |
2.6522 |
1.3251 |
| 4.4889 |
4.4888 |
3.5468 |
4.9138 |
3.5469 |
3.3420 |
1.1079 |
1.1079 |
| H6 |
1.1155 |
2.2078 |
2.1839 |
3.2711 |
4.4889 |
| 1.7872 |
3.1297 |
2.5367 |
2.5659 |
2.5796 |
5.2949 |
4.9689 |
| H7 |
1.1155 |
2.2078 |
2.1838 |
3.2713 |
4.4888 |
1.7872 |
| 2.5659 |
2.5367 |
3.1298 |
2.5794 |
4.9679 |
5.2954 |
| H8 |
2.2149 |
1.1082 |
2.8893 |
2.9486 |
3.5468 |
3.1297 |
2.5659 |
| 1.7998 |
1.7969 |
3.9217 |
3.8255 |
4.2438 |
| H9 |
2.2094 |
1.1088 |
3.5708 |
4.0837 |
4.9138 |
2.5367 |
2.5367 |
1.7998 |
| 1.7998 |
4.4517 |
5.4296 |
5.4302 |
| H10 |
2.2149 |
1.1082 |
2.8894 |
2.9484 |
3.5469 |
2.5659 |
3.1298 |
1.7969 |
1.7998 |
| 3.9218 |
4.2437 |
3.8263 |
| H11 |
2.2643 |
3.6139 |
1.1118 |
2.1101 |
3.3420 |
2.5796 |
2.5794 |
3.9217 |
4.4517 |
3.9218 |
| 4.0195 |
4.0204 |
| H12 |
4.4384 |
4.3620 |
3.3741 |
2.1317 |
1.1079 |
5.2949 |
4.9679 |
3.8255 |
5.4296 |
4.2437 |
4.0195 |
| 1.8765 |
| H13 |
4.4391 |
4.3626 |
3.3748 |
2.1318 |
1.1079 |
4.9689 |
5.2954 |
4.2438 |
5.4302 |
3.8263 |
4.0204 |
1.8765 |
|
Maximum atom distance is 5.4302Å
between atoms H9 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
125.489 |
|
C2 |
C1 |
C3 |
114.084 |
|
C3 |
C4 |
C5 |
179.777 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.601 |
|
C1 |
C2 |
H9 |
110.135 |
|
C1 |
C2 |
H10 |
110.600 |
|
C1 |
C3 |
H11 |
114.965 |
|
C2 |
C1 |
H6 |
109.623 |
|
C2 |
C1 |
H7 |
109.623 |
|
C3 |
C1 |
H6 |
108.382 |
|
C3 |
C1 |
H7 |
108.379 |
|
C4 |
C3 |
H11 |
119.546 |
|
C4 |
C5 |
H12 |
122.121 |
|
C4 |
C5 |
H13 |
122.129 |
|
H6 |
C1 |
H7 |
106.464 |
|
H8 |
C2 |
H9 |
108.551 |
|
H8 |
C2 |
H10 |
108.337 |
|
H9 |
C2 |
H10 |
108.551 |
|
H12 |
C5 |
H13 |
115.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.