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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
Maximum atom distance is 5.8934Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (Z)-
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.