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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, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4074 |
0.1418 |
0.0000 |
|
-2.4070 |
0.1490 |
-0.0105 |
| C2 |
1.1081 |
-0.2221 |
0.0000 |
|
-1.1087 |
-0.2188 |
-0.0033 |
| C3 |
0.0000 |
0.7503 |
0.0000 |
|
0.0023 |
0.7503 |
-0.0041 |
| C4 |
-1.3221 |
0.4675 |
0.0000 |
|
1.3235 |
0.4635 |
0.0028 |
| C5 |
-1.9652 |
-0.9104 |
0.0000 |
|
1.9624 |
-0.9163 |
0.0130 |
| H6 |
2.7058 |
1.1880 |
0.0000 |
|
-2.7022 |
1.1961 |
-0.0175 |
| H7 |
3.2090 |
-0.5902 |
0.0000 |
|
-3.2108 |
-0.5805 |
-0.0098 |
| H8 |
0.8572 |
-1.2812 |
0.0000 |
|
-0.8611 |
-1.2786 |
0.0035 |
| H9 |
0.3017 |
1.7993 |
0.0000 |
|
-0.2962 |
1.8002 |
-0.0111 |
| H10 |
-2.0241 |
1.3008 |
0.0000 |
|
2.0280 |
1.2947 |
0.0011 |
| H11 |
-1.2181 |
-1.7087 |
0.0000 |
|
1.2129 |
-1.7123 |
0.0143 |
| H12 |
-2.6004 |
-1.0353 |
0.8857 |
|
2.6008 |
-1.0479 |
-0.8695 |
| H13 |
-2.6004 |
-1.0353 |
-0.8857 |
|
2.5936 |
-1.0382 |
0.9019 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3493 |
2.4832 |
3.7438 |
4.4974 |
1.0879 |
1.0855 |
2.1043 |
2.6799 |
4.5806 |
4.0704 |
5.2200 |
5.2200 |
| C2 |
1.3493 |
|
1.4743 |
2.5262 |
3.1494 |
2.1310 |
2.1329 |
1.0884 |
2.1764 |
3.4828 |
2.7606 |
3.8985 |
3.8985 |
| C3 |
2.4832 |
1.4743 |
|
1.3521 |
2.5729 |
2.7410 |
3.4777 |
2.2049 |
1.0915 |
2.0976 |
2.7442 |
3.2764 |
3.2764 |
| C4 |
3.7438 |
2.5262 |
1.3521 |
|
1.5206 |
4.0919 |
4.6529 |
2.7941 |
2.1002 |
1.0896 |
2.1787 |
2.1626 |
2.1626 |
| C5 |
4.4974 |
3.1494 |
2.5729 |
1.5206 |
| 5.1207 |
5.1841 |
2.8466 |
3.5329 |
2.2120 |
1.0934 |
1.0971 |
1.0971 |
| H6 |
1.0879 |
2.1310 |
2.7410 |
4.0919 |
5.1207 |
| 1.8480 |
3.0845 |
2.4806 |
4.7312 |
4.8772 |
5.8209 |
5.8209 |
| H7 |
1.0855 |
2.1329 |
3.4777 |
4.6529 |
5.1841 |
1.8480 |
| 2.4512 |
3.7633 |
5.5643 |
4.5662 |
5.8934 |
5.8934 |
| H8 |
2.1043 |
1.0884 |
2.2049 |
2.7941 |
2.8466 |
3.0845 |
2.4512 |
| 3.1302 |
3.8689 |
2.1188 |
3.5777 |
3.5777 |
| H9 |
2.6799 |
2.1764 |
1.0915 |
2.1002 |
3.5329 |
2.4806 |
3.7633 |
3.1302 |
| 2.3786 |
3.8231 |
4.1523 |
4.1523 |
| H10 |
4.5806 |
3.4828 |
2.0976 |
1.0896 |
2.2120 |
4.7312 |
5.5643 |
3.8689 |
2.3786 |
| 3.1156 |
2.5639 |
2.5639 |
| H11 |
4.0704 |
2.7606 |
2.7442 |
2.1787 |
1.0934 |
4.8772 |
4.5662 |
2.1188 |
3.8231 |
3.1156 |
| 1.7745 |
1.7745 |
| H12 |
5.2200 |
3.8985 |
3.2764 |
2.1626 |
1.0971 |
5.8209 |
5.8934 |
3.5777 |
4.1523 |
2.5639 |
1.7745 |
| 1.7714 |
| H13 |
5.2200 |
3.8985 |
3.2764 |
2.1626 |
1.0971 |
5.8209 |
5.8934 |
3.5777 |
4.1523 |
2.5639 |
1.7745 |
1.7714 |
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Maximum atom distance is 5.8934Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.083 |
|
C2 |
C3 |
C4 |
126.654 |
|
C3 |
C4 |
C5 |
127.093 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.974 |
|
C2 |
C1 |
H6 |
121.565 |
|
C2 |
C1 |
H7 |
121.954 |
|
C2 |
C3 |
H9 |
115.225 |
|
C3 |
C2 |
H8 |
117.942 |
|
C3 |
C4 |
H10 |
118.034 |
|
C4 |
C3 |
H9 |
118.121 |
|
C4 |
C5 |
H11 |
111.878 |
|
C4 |
C5 |
H12 |
110.365 |
|
C4 |
C5 |
H13 |
110.365 |
|
C5 |
C4 |
H10 |
114.873 |
|
H6 |
C1 |
H7 |
116.482 |
|
H11 |
C5 |
H12 |
108.213 |
|
H11 |
C5 |
H13 |
108.213 |
|
H12 |
C5 |
H13 |
107.675 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.