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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3990 -0.7515 1.2149   1.0845 -0.6775 -0.7515
C2 0.3990 -2.1591 1.2171   1.0867 -0.6780 -2.1591
C3 0.3985 -2.8680 0.0000   -0.0951 -0.3869 -2.8680
C4 0.3990 -2.1591 -1.2171   -1.2771 -0.0969 -2.1591
C5 0.3990 -0.7515 -1.2149   -1.2750 -0.0974 -0.7515
C6 0.3994 -0.0280 0.0000   -0.0953 -0.3878 -0.0280
C7 0.3558 1.5020 0.0000   -0.0849 -0.3455 1.5020
C8 -1.1040 2.0546 0.0000   0.2636 1.0721 2.0546
C9 -1.1514 3.6059 0.0000   0.2749 1.1181 3.6059
H10 0.4042 -0.2080 2.1628   2.0038 -0.9088 -0.2080
H11 0.4031 -2.7002 2.1650   2.0062 -0.9083 -2.7002
H12 0.4016 -3.9591 0.0000   -0.0959 -0.3900 -3.9591
H13 0.4031 -2.7002 -2.1650   -2.1987 0.1254 -2.7002
H14 0.4042 -0.2080 -2.1628   -2.1967 0.1238 -0.2080
H15 0.8870 1.8888 0.8884   0.6510 -1.0734 1.8888
H16 0.8870 1.8888 -0.8884   -1.0745 -0.6492 1.8888
H17 -1.6348 1.6625 -0.8856   -0.4697 1.7990 1.6625
H18 -1.6348 1.6625 0.8856   1.2503 1.3761 1.6625
H19 -2.1919 3.9710 0.0000   0.5233 2.1285 3.9710
H20 -0.6466 4.0151 0.8921   1.0206 0.4149 4.0151
H21 -0.6466 4.0151 -0.8921   -0.7119 0.8409 4.0151
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 1.4077 2.4404 2.8100 2.4298 1.4140 2.5604 3.4072 4.7819 1.0927 2.1680 3.4300 3.9014 3.4211 2.7047 3.4107 3.7915 3.1736 5.5218 4.8906 5.3154
C2 1.4077 1.4085 2.4342 2.8100 2.4542 3.8583 4.6363 6.0926 2.1683 1.0915 2.1728 3.4251 3.9026 4.0904 4.5888 4.8127 4.3418 6.7655 6.2706 6.6078
C3 2.4404 1.4085 1.4085 2.4404 2.8400 4.3702 5.1468 6.6569 3.4284 2.1715 1.0911 2.1715 3.4284 4.8637 4.8637 5.0442 5.0442 7.3131 7.0190 7.0190
C4 2.8100 2.4342 1.4085 1.4077 2.4542 3.8583 4.6363 6.0926 3.9026 3.4251 2.1728 1.0915 2.1683 4.5888 4.0904 4.3418 4.8127 6.7655 6.6078 6.2706
C5 2.4298 2.8100 2.4404 1.4077 1.4140 2.5604 3.4072 4.7819 3.4211 3.9014 3.4300 2.1680 1.0927 3.4107 2.7047 3.1736 3.7915 5.5218 5.3154 4.8906
C6 1.4140 2.4542 2.8400 2.4542 1.4140 1.5306 2.5685 3.9509 2.1703 3.4392 3.9311 3.4392 2.1703 2.1682 2.1682 2.7892 2.7892 4.7651 4.2704 4.2704
C7 2.5604 3.8583 4.3702 3.8583 2.5604 1.5306 1.5609 2.5881 2.7575 4.7273 5.4612 4.7273 2.7575 1.1050 1.1050 2.1846 2.1846 3.5478 2.8490 2.8490
C8 3.4072 4.6363 5.1468 4.6363 3.4072 2.5685 1.5609 1.5520 3.4744 5.4375 6.1993 5.4375 3.4744 2.1865 2.1865 1.1044 1.1044 2.2036 2.2020 2.2020
C9 4.7819 6.0926 6.6569 6.0926 4.7819 3.9509 2.5881 1.5520 4.6522 6.8462 7.7227 6.8462 4.6522 2.8094 2.8094 2.1897 2.1897 1.1027 1.1037 1.1037
H10 1.0927 2.1683 3.4284 3.9026 3.4211 2.1703 2.7575 3.4744 4.6522 2.4922 4.3300 4.9941 4.3256 2.5007 3.7335 4.1169 3.0475 5.3741 4.5336 5.3170
H11 2.1680 1.0915 2.1715 3.4251 3.9014 3.4392 4.7273 5.4375 6.8462 2.4922 2.5044 4.3300 4.9941 4.7877 5.5332 5.7002 4.9823 7.4784 6.9150 7.4527
H12 3.4300 2.1728 1.0911 2.1728 3.4300 3.9311 5.4612 6.1993 7.7227 4.3300 2.5044 2.5044 4.3300 5.9348 5.9348 6.0443 6.0443 8.3434 8.0921 8.0921
H13 3.9014 3.4251 2.1715 1.0915 2.1680 3.4392 4.7273 5.4375 6.8462 4.9941 4.3300 2.5044 2.4922 5.5332 4.7877 4.9823 5.7002 7.4784 7.4527 6.9150
H14 3.4211 3.9026 3.4284 2.1683 1.0927 2.1703 2.7575 3.4744 4.6522 4.3256 4.9941 4.3300 2.4922 3.7335 2.5007 3.0475 4.1169 5.3741 5.3170 4.5336
H15 2.7047 4.0904 4.8637 4.5888 3.4107 2.1682 1.1050 2.1865 2.8094 2.5007 4.7877 5.9348 5.5332 3.7335 1.7769 3.0916 2.5319 3.8216 2.6217 3.1691
H16 3.4107 4.5888 4.8637 4.0904 2.7047 2.1682 1.1050 2.1865 2.8094 3.7335 5.5332 5.9348 4.7877 2.5007 1.7769 2.5319 3.0916 3.8216 3.1691 2.6217
H17 3.7915 4.8127 5.0442 4.3418 3.1736 2.7892 2.1846 1.1044 2.1897 4.1169 5.7002 6.0443 4.9823 3.0475 3.0916 2.5319 1.7712 2.5345 3.1099 2.5518
H18 3.1736 4.3418 5.0442 4.8127 3.7915 2.7892 2.1846 1.1044 2.1897 3.0475 4.9823 6.0443 5.7002 4.1169 2.5319 3.0916 1.7712 2.5345 2.5518 3.1099
H19 5.5218 6.7655 7.3131 6.7655 5.5218 4.7651 3.5478 2.2036 1.1027 5.3741 7.4784 8.3434 7.4784 5.3741 3.8216 3.8216 2.5345 2.5345 1.7849 1.7849
H20 4.8906 6.2706 7.0190 6.6078 5.3154 4.2704 2.8490 2.2020 1.1037 4.5336 6.9150 8.0921 7.4527 5.3170 2.6217 3.1691 3.1099 2.5518 1.7849 1.7842
H21 5.3154 6.6078 7.0190 6.2706 4.8906 4.2704 2.8490 2.2020 1.1037 5.3170 7.4527 8.0921 6.9150 4.5336 3.1691 2.6217 2.5518 3.1099 1.7849 1.7842
Maximum atom distance is 8.3434Å 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 120.129 C1 C6 C5 118.452
C1 C6 C7 120.760 C2 C1 C6 120.864
C2 C3 C4 119.562 C3 C4 C5 120.129
C4 C5 C6 120.864 C5 C6 C7 120.760
C6 C7 C8 112.367 C7 C8 C9 112.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.806 C2 C1 H10 119.739
C2 C3 H12 120.219 C3 C2 H11 120.064
C3 C4 H13 120.064 C4 C3 H12 120.219
C4 C5 H14 119.739 C5 C4 H13 119.806
C6 C1 H10 119.396 C6 C5 H14 119.396
C6 C7 H15 109.647 C6 C7 H16 109.647
C7 C8 H17 108.891 C7 C8 H18 108.891
C8 C7 H15 109.004 C8 C7 H16 109.004
C8 C9 H19 111.083 C8 C9 H20 110.896
C8 C9 H21 110.896 C9 C8 H17 109.889
C9 C8 H18 109.889 H15 C7 H16 107.024
H17 C8 H18 106.616 H19 C9 H20 107.987
H19 C9 H21 107.987 H20 C9 H21 107.858

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