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Geometry for C9H12 (n-propyl benzene) 1A' CS

1910171554
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 INChIKey=ODLMAHJVESYWTB-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3916 -0.7482 1.2096   1.0807 -0.6697 -0.7482
C2 0.3916 -2.1514 1.2127   1.0837 -0.6705 -2.1514
C3 0.3914 -2.8587 0.0000   -0.0937 -0.3801 -2.8587
C4 0.3916 -2.1514 -1.2127   -1.2712 -0.0901 -2.1514
C5 0.3916 -0.7482 -1.2096   -1.2681 -0.0908 -0.7482
C6 0.3912 -0.0255 0.0000   -0.0936 -0.3798 -0.0255
C7 0.3494 1.4914 0.0000   -0.0836 -0.3392 1.4914
C8 -1.0885 2.0536 0.0000   0.2605 1.0568 2.0536
C9 -1.1262 3.5882 0.0000   0.2695 1.0934 3.5882
H10 0.3965 -0.2033 2.1612   2.0035 -0.9022 -0.2033
H11 0.3965 -2.6932 2.1647   2.0069 -0.9030 -2.6932
H12 0.3953 -3.9537 0.0000   -0.0946 -0.3838 -3.9537
H13 0.3965 -2.6932 -2.1647   -2.1967 0.1331 -2.6932
H14 0.3965 -0.2033 -2.1612   -2.1933 0.1322 -0.2033
H15 0.8858 1.8781 0.8863   0.6485 -1.0721 1.8781
H16 0.8858 1.8781 -0.8863   -1.0725 -0.6479 1.8781
H17 -1.6264 1.6643 -0.8836   -0.4687 1.7906 1.6643
H18 -1.6264 1.6643 0.8836   1.2472 1.3677 1.6643
H19 -2.1635 3.9631 0.0000   0.5177 2.1006 3.9631
H20 -0.6201 4.0000 0.8906   1.0131 0.3889 4.0000
H21 -0.6201 4.0000 -0.8906   -0.7164 0.8152 4.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21
C1 1.4032 2.4325 2.7993 2.4191 1.4090 2.5458 3.3917 4.7510 1.0967 2.1669 3.4260 3.8947 3.4146 2.6918 3.3962 3.7781 3.1621 5.4944 4.8652 5.2896
C2 1.4032 1.4039 2.4254 2.7993 2.4475 3.8396 4.6199 6.0595 2.1668 1.0954 2.1722 3.4206 3.8960 4.0728 4.5702 4.7986 4.3290 6.7370 6.2423 6.5793
C3 2.4325 1.4039 1.4039 2.4325 2.8332 4.3503 5.1304 6.6231 3.4238 2.1710 1.0950 2.1710 3.4238 4.8442 4.8442 5.0309 5.0309 7.2846 6.9898 6.9898
C4 2.7993 2.4254 1.4039 1.4032 2.4475 3.8396 4.6199 6.0595 3.8960 3.4206 2.1722 1.0954 2.1668 4.5702 4.0728 4.3290 4.7986 6.7370 6.5793 6.2423
C5 2.4191 2.7993 2.4325 1.4032 1.4090 2.5458 3.3917 4.7510 3.4146 3.8947 3.4260 2.1669 1.0967 3.3962 2.6918 3.1621 3.7781 5.4944 5.2896 4.8652
C6 1.4090 2.4475 2.8332 2.4475 1.4090 1.5175 2.5519 3.9194 2.1685 3.4355 3.9282 3.4355 2.1685 2.1572 2.1572 2.7761 2.7761 4.7366 4.2450 4.2450
C7 2.5458 3.8396 4.3503 3.8396 2.5458 1.5175 1.5438 2.5639 2.7469 4.7116 5.4453 4.7116 2.7469 1.1057 1.1057 2.1713 2.1713 3.5247 2.8330 2.8330
C8 3.3917 4.6199 5.1304 4.6199 3.3917 2.5519 1.5438 1.5351 3.4597 5.4243 6.1878 5.4243 3.4597 2.1711 2.1711 1.1053 1.1053 2.1913 2.1911 2.1911
C9 4.7510 6.0595 6.6231 6.0595 4.7510 3.9194 2.5639 1.5351 4.6222 6.8162 7.6938 6.8162 4.6222 2.7853 2.7853 2.1755 2.1755 1.1030 1.1040 1.1040
H10 1.0967 2.1668 3.4238 3.8960 3.4146 2.1685 2.7469 3.4597 4.6222 2.4899 4.3285 4.9914 4.3225 2.4894 3.7227 4.1050 3.0352 5.3464 4.5072 5.2929
H11 2.1669 1.0954 2.1710 3.4206 3.8947 3.4355 4.7116 5.4243 6.8162 2.4899 2.5049 4.3294 4.9914 4.7718 5.5176 5.6897 4.9721 7.4529 6.8888 7.4274
H12 3.4260 2.1722 1.0950 2.1722 3.4260 3.9282 5.4453 6.1878 7.6938 4.3285 2.5049 2.5049 4.3285 5.9190 5.9190 6.0357 6.0357 8.3200 8.0675 8.0675
H13 3.8947 3.4206 2.1710 1.0954 2.1669 3.4355 4.7116 5.4243 6.8162 4.9914 4.3294 2.5049 2.4899 5.5176 4.7718 4.9721 5.6897 7.4529 7.4274 6.8888
H14 3.4146 3.8960 3.4238 2.1668 1.0967 2.1685 2.7469 3.4597 4.6222 4.3225 4.9914 4.3285 2.4899 3.7227 2.4894 3.0352 4.1050 5.3464 5.2929 4.5072
H15 2.6918 4.0728 4.8442 4.5702 3.3962 2.1572 1.1057 2.1711 2.7853 2.4894 4.7718 5.9190 5.5176 3.7227 1.7725 3.0805 2.5213 3.7988 2.6019 3.1508
H16 3.3962 4.5702 4.8442 4.0728 2.6918 2.1572 1.1057 2.1711 2.7853 3.7227 5.5176 5.9190 4.7718 2.4894 1.7725 2.5213 3.0805 3.7988 3.1508 2.6019
H17 3.7781 4.7986 5.0309 4.3290 3.1621 2.7761 2.1713 1.1053 2.1755 4.1050 5.6897 6.0357 4.9721 3.0352 3.0805 2.5213 1.7672 2.5207 3.1010 2.5432
H18 3.1621 4.3290 5.0309 4.7986 3.7781 2.7761 2.1713 1.1053 2.1755 3.0352 4.9721 6.0357 5.6897 4.1050 2.5213 3.0805 1.7672 2.5207 2.5432 3.1010
H19 5.4944 6.7370 7.2846 6.7370 5.4944 4.7366 3.5247 2.1913 1.1030 5.3464 7.4529 8.3200 7.4529 5.3464 3.7988 3.7988 2.5207 2.5207 1.7823 1.7823
H20 4.8652 6.2423 6.9898 6.5793 5.2896 4.2450 2.8330 2.1911 1.1040 4.5072 6.8888 8.0675 7.4274 5.2929 2.6019 3.1508 3.1010 2.5432 1.7823 1.7813
H21 5.2896 6.5793 6.9898 6.2423 4.8652 4.2450 2.8330 2.1911 1.1040 5.2929 7.4274 8.0675 6.8888 4.5072 3.1508 2.6019 2.5432 3.1010 1.7823 1.7813
Maximum atom distance is 8.3200Å between atoms H12 and H19.
picture of n-propyl benzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.123 C1 C6 C5 118.281
C1 C6 C7 120.847 C2 C1 C6 120.988
C2 C3 C4 119.498 C3 C4 C5 120.123
C4 C5 C6 120.988 C5 C6 C7 120.847
C6 C7 C8 112.933 C7 C8 C9 112.761
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.771 C2 C1 H10 119.668
C2 C3 H12 120.251 C3 C2 H11 120.105
C3 C4 H13 120.105 C4 C3 H12 120.251
C4 C5 H14 119.668 C5 C4 H13 119.771
C6 C1 H10 119.344 C6 C5 H14 119.344
C6 C7 H15 109.643 C6 C7 H16 109.643
C7 C8 H17 108.968 C7 C8 H18 108.968
C8 C7 H15 108.934 C8 C7 H16 108.934
C8 C9 H19 111.277 C8 C9 H20 111.196
C8 C9 H21 111.196 C9 C8 H17 109.886
C9 C8 H18 109.886 H15 C7 H16 106.549
H17 C8 H18 106.150 H19 C9 H20 107.720
H19 C9 H21 107.720 H20 C9 H21 107.552

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