|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H8 (1,3-Pentadiene, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3932 |
0.1400 |
0.0000 |
|
-2.3900 |
0.1870 |
0.0000 |
| C2 |
1.1007 |
-0.2137 |
0.0000 |
|
-1.0614 |
0.3615 |
0.0000 |
| C3 |
0.0000 |
0.7460 |
0.0000 |
|
-0.1015 |
-0.7391 |
0.0000 |
| C4 |
-1.3134 |
0.4619 |
0.0000 |
|
1.2383 |
-0.6363 |
0.0000 |
| C5 |
-1.9502 |
-0.9062 |
0.0000 |
|
2.0554 |
0.6324 |
0.0000 |
| H6 |
2.6965 |
1.1834 |
0.0000 |
|
-2.8325 |
-0.8053 |
0.0000 |
| H7 |
3.1890 |
-0.5965 |
0.0000 |
|
-3.0782 |
1.0249 |
0.0000 |
| H8 |
0.8428 |
-1.2692 |
0.0000 |
|
-0.6622 |
1.3721 |
0.0000 |
| H9 |
0.2994 |
1.7927 |
0.0000 |
|
-0.5406 |
-1.7353 |
0.0000 |
| H10 |
-2.0156 |
1.2932 |
0.0000 |
|
1.8209 |
-1.5555 |
0.0000 |
| H11 |
-1.2116 |
-1.7110 |
0.0000 |
|
1.4331 |
1.5302 |
0.0000 |
| H12 |
-2.5912 |
-1.0301 |
0.8832 |
|
2.7073 |
0.6679 |
0.8832 |
| H13 |
-2.5912 |
-1.0301 |
-0.8832 |
|
2.7073 |
0.6679 |
-0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3400 |
2.4687 |
3.7206 |
4.4676 |
1.0866 |
1.0843 |
2.0951 |
2.6675 |
4.5571 |
4.0522 |
5.1955 |
5.1955 |
| C2 |
1.3400 |
|
1.4603 |
2.5069 |
3.1285 |
2.1209 |
2.1231 |
1.0865 |
2.1605 |
3.4615 |
2.7547 |
3.8829 |
3.8829 |
| C3 |
2.4687 |
1.4603 |
|
1.3438 |
2.5560 |
2.7318 |
3.4601 |
2.1844 |
1.0887 |
2.0886 |
2.7395 |
3.2633 |
3.2633 |
| C4 |
3.7206 |
2.5069 |
1.3438 |
|
1.5090 |
4.0743 |
4.6252 |
2.7651 |
2.0910 |
1.0882 |
2.1753 |
2.1538 |
2.1538 |
| C5 |
4.4676 |
3.1285 |
2.5560 |
1.5090 |
| 5.0949 |
5.1485 |
2.8165 |
3.5135 |
2.2003 |
1.0924 |
1.0983 |
1.0983 |
| H6 |
1.0866 |
2.1209 |
2.7318 |
4.0743 |
5.0949 |
| 1.8467 |
3.0743 |
2.4734 |
4.7134 |
4.8632 |
5.8000 |
5.8000 |
| H7 |
1.0843 |
2.1231 |
3.4601 |
4.6252 |
5.1485 |
1.8467 |
| 2.4408 |
3.7495 |
5.5371 |
4.5395 |
5.8634 |
5.8634 |
| H8 |
2.0951 |
1.0865 |
2.1844 |
2.7651 |
2.8165 |
3.0743 |
2.4408 |
| 3.1098 |
3.8388 |
2.1013 |
3.5538 |
3.5538 |
| H9 |
2.6675 |
2.1605 |
1.0887 |
2.0910 |
3.5135 |
2.4734 |
3.7495 |
3.1098 |
| 2.3683 |
3.8157 |
4.1357 |
4.1357 |
| H10 |
4.5571 |
3.4615 |
2.0886 |
1.0882 |
2.2003 |
4.7134 |
5.5371 |
3.8388 |
2.3683 |
| 3.1100 |
2.5513 |
2.5513 |
| H11 |
4.0522 |
2.7547 |
2.7395 |
2.1753 |
1.0924 |
4.8632 |
4.5395 |
2.1013 |
3.8157 |
3.1100 |
| 1.7740 |
1.7740 |
| H12 |
5.1955 |
3.8829 |
3.2633 |
2.1538 |
1.0983 |
5.8000 |
5.8634 |
3.5538 |
4.1357 |
2.5513 |
1.7740 |
| 1.7664 |
| H13 |
5.1955 |
3.8829 |
3.2633 |
2.1538 |
1.0983 |
5.8000 |
5.8634 |
3.5538 |
4.1357 |
2.5513 |
1.7740 |
1.7664 |
|
Maximum atom distance is 5.8634Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.611 |
|
C2 |
C3 |
C4 |
126.707 |
|
C3 |
C4 |
C5 |
127.167 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.033 |
|
C2 |
C1 |
H6 |
121.514 |
|
C2 |
C1 |
H7 |
121.917 |
|
C2 |
C3 |
H9 |
115.125 |
|
C3 |
C2 |
H8 |
117.356 |
|
C3 |
C4 |
H10 |
117.980 |
|
C4 |
C3 |
H9 |
118.169 |
|
C4 |
C5 |
H11 |
112.497 |
|
C4 |
C5 |
H12 |
110.399 |
|
C4 |
C5 |
H13 |
110.399 |
|
C5 |
C4 |
H10 |
114.853 |
|
H6 |
C1 |
H7 |
116.570 |
|
H11 |
C5 |
H12 |
108.151 |
|
H11 |
C5 |
H13 |
108.151 |
|
H12 |
C5 |
H13 |
107.054 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.