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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-Pentadiene, (E)-)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ INChIKey=PMJHHCWVYXUKFD-SNAWJCMRSA-N
mPW1PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4141 |
0.7839 |
0.0000 |
|
2.5254 |
-0.2544 |
0.0000 |
| C2 |
-1.4089 |
-0.1025 |
0.0000 |
|
1.3552 |
0.3988 |
0.0000 |
| C3 |
0.0000 |
0.2518 |
0.0000 |
|
0.0534 |
-0.2460 |
0.0000 |
| C4 |
1.0009 |
-0.6423 |
0.0000 |
|
-1.1143 |
0.4155 |
0.0000 |
| C5 |
2.4552 |
-0.3057 |
0.0000 |
|
-2.4642 |
-0.2216 |
0.0000 |
| H6 |
-2.2256 |
1.8536 |
0.0000 |
|
2.5679 |
-1.3397 |
0.0000 |
| H7 |
-3.4507 |
0.4670 |
0.0000 |
|
3.4713 |
0.2750 |
0.0000 |
| H8 |
-1.6403 |
-1.1667 |
0.0000 |
|
1.3558 |
1.4879 |
0.0000 |
| H9 |
0.2372 |
1.3155 |
0.0000 |
|
0.0470 |
-1.3359 |
0.0000 |
| H10 |
0.7476 |
-1.7025 |
0.0000 |
|
-1.0914 |
1.5053 |
0.0000 |
| H11 |
2.6179 |
0.7747 |
0.0000 |
|
-2.3942 |
-1.3120 |
0.0000 |
| H12 |
2.9577 |
-0.7263 |
0.8783 |
|
-3.0445 |
0.0829 |
0.8783 |
| H13 |
2.9577 |
-0.7263 |
-0.8783 |
|
-3.0445 |
0.0829 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3402 |
2.4721 |
3.7009 |
4.9898 |
1.0862 |
1.0839 |
2.0985 |
2.7041 |
4.0222 |
5.0320 |
5.6488 |
5.6488 |
| C2 |
1.3402 |
|
1.4528 |
2.4695 |
3.8695 |
2.1198 |
2.1197 |
1.0891 |
2.1727 |
2.6852 |
4.1212 |
4.4976 |
4.4976 |
| C3 |
2.4721 |
1.4528 |
|
1.3421 |
2.5177 |
2.7421 |
3.4574 |
2.1686 |
1.0899 |
2.0923 |
2.6696 |
3.2367 |
3.2367 |
| C4 |
3.7009 |
2.4695 |
1.3421 |
|
1.4927 |
4.0792 |
4.5877 |
2.6928 |
2.1014 |
1.0901 |
2.1499 |
2.1465 |
2.1465 |
| C5 |
4.9898 |
3.8695 |
2.5177 |
1.4927 |
| 5.1548 |
5.9562 |
4.1851 |
2.7473 |
2.2061 |
1.0926 |
1.0958 |
1.0958 |
| H6 |
1.0862 |
2.1198 |
2.7421 |
4.0792 |
5.1548 |
| 1.8502 |
3.0765 |
2.5209 |
4.6352 |
4.9621 |
5.8561 |
5.8561 |
| H7 |
1.0839 |
2.1197 |
3.4574 |
4.5877 |
5.9562 |
1.8502 |
| 2.4386 |
3.7842 |
4.7257 |
6.0763 |
6.5775 |
6.5775 |
| H8 |
2.0985 |
1.0891 |
2.1686 |
2.6928 |
4.1851 |
3.0765 |
2.4386 |
| 3.1123 |
2.4472 |
4.6799 |
4.7019 |
4.7019 |
| H9 |
2.7041 |
2.1727 |
1.0899 |
2.1014 |
2.7473 |
2.5209 |
3.7842 |
3.1123 |
| 3.0608 |
2.4413 |
3.5130 |
3.5130 |
| H10 |
4.0222 |
2.6852 |
2.0923 |
1.0901 |
2.2061 |
4.6352 |
4.7257 |
2.4472 |
3.0608 |
| 3.1039 |
2.5708 |
2.5708 |
| H11 |
5.0320 |
4.1212 |
2.6696 |
2.1499 |
1.0926 |
4.9621 |
6.0763 |
4.6799 |
2.4413 |
3.1039 |
| 1.7720 |
1.7720 |
| H12 |
5.6488 |
4.4976 |
3.2367 |
2.1465 |
1.0958 |
5.8561 |
6.5775 |
4.7019 |
3.5130 |
2.5708 |
1.7720 |
| 1.7566 |
| H13 |
5.6488 |
4.4976 |
3.2367 |
2.1465 |
1.0958 |
5.8561 |
6.5775 |
4.7019 |
3.5130 |
2.5708 |
1.7720 |
1.7566 |
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Maximum atom distance is 6.5775Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.478 |
|
C2 |
C3 |
C4 |
124.114 |
|
C3 |
C4 |
C5 |
125.200 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.138 |
|
C2 |
C1 |
H6 |
121.409 |
|
C2 |
C1 |
H7 |
121.596 |
|
C2 |
C3 |
H9 |
116.688 |
|
C3 |
C2 |
H8 |
116.384 |
|
C3 |
C4 |
H10 |
118.331 |
|
C4 |
C3 |
H9 |
119.199 |
|
C4 |
C5 |
H11 |
111.591 |
|
C4 |
C5 |
H12 |
111.116 |
|
C4 |
C5 |
H13 |
111.116 |
|
C5 |
C4 |
H10 |
116.469 |
|
H6 |
C1 |
H7 |
116.995 |
|
H11 |
C5 |
H12 |
108.135 |
|
H11 |
C5 |
H13 |
108.135 |
|
H12 |
C5 |
H13 |
106.546 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.