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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

HF/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3912 -0.7553 1.2086   1.0787 -0.6708 -0.7553
C2 0.3912 -2.1590 1.2119   1.0819 -0.6716 -2.1590
C3 0.3905 -2.8673 0.0000   -0.0941 -0.3790 -2.8673
C4 0.3912 -2.1590 -1.2119   -1.2704 -0.0877 -2.1590
C5 0.3912 -0.7553 -1.2086   -1.2672 -0.0885 -0.7553
C6 0.3883 -0.0321 0.0000   -0.0936 -0.3769 -0.0321
C7 0.3488 1.4923 0.0000   -0.0840 -0.3385 1.4923
C8 -1.0917 2.0666 0.0000   0.2630 1.0596 2.0666
C9 -1.1187 3.6087 0.0000   0.2695 1.0857 3.6087
H10 0.3970 -0.2234 2.1443   1.9855 -0.9019 -0.2234
H11 0.3953 -2.6906 2.1466   1.9881 -0.9008 -2.6906
H12 0.3931 -3.9421 0.0000   -0.0947 -0.3815 -3.9421
H13 0.3953 -2.6906 -2.1466   -2.1786 0.1336 -2.6906
H14 0.3970 -0.2234 -2.1443   -2.1768 0.1314 -0.2234
H15 0.8793 1.8713 0.8713   0.6338 -1.0633 1.8713
H16 0.8793 1.8713 -0.8713   -1.0575 -0.6434 1.8713
H17 -1.6261 1.6902 -0.8704   -0.4530 1.7879 1.6902
H18 -1.6261 1.6902 0.8704   1.2366 1.3685 1.6902
H19 -2.1388 3.9849 0.0000   0.5153 2.0758 3.9849
H20 -0.6181 4.0121 0.8783   1.0013 0.3883 4.0121
H21 -0.6181 4.0121 -0.8783   -0.7035 0.8115 4.0121
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 1.4037 2.4334 2.7980 2.4171 1.4084 2.5522 3.4092 4.7733 1.0764 2.1507 3.4083 3.8733 3.3948 2.6927 3.3857 3.7910 3.1881 5.5074 4.8842 5.3011
C2 1.4037 1.4037 2.4237 2.7980 2.4479 3.8473 4.6393 6.0839 2.1485 1.0753 2.1560 3.4003 3.8743 4.0740 4.5630 4.8189 4.3592 6.7541 6.2619 6.5931
C3 2.4334 1.4037 1.4037 2.4334 2.8352 4.3598 5.1518 6.6495 3.4041 2.1538 1.0748 2.1538 3.4041 4.8427 4.8427 5.0592 5.0592 7.3042 7.0082 7.0082
C4 2.7980 2.4237 1.4037 1.4037 2.4479 3.8473 4.6393 6.0839 3.8743 3.4003 2.1560 1.0753 2.1485 4.5630 4.0740 4.3592 4.8189 6.7541 6.5931 6.2619
C5 2.4171 2.7980 2.4334 1.4037 1.4084 2.5522 3.4092 4.7733 3.3948 3.8733 3.4083 2.1507 1.0764 3.3857 2.6927 3.1881 3.7910 5.5074 5.3011 4.8842
C6 1.4084 2.4479 2.8352 2.4479 1.4084 1.5249 2.5681 3.9404 2.1528 3.4169 3.9100 3.4169 2.1528 2.1501 2.1501 2.7896 2.7896 4.7459 4.2591 4.2591
C7 2.5522 3.8473 4.3598 3.8473 2.5522 1.5249 1.5508 2.5754 2.7466 4.7018 5.4346 4.7018 2.7466 1.0882 1.0882 2.1672 2.1672 3.5216 2.8382 2.8382
C8 3.4092 4.6393 5.1518 4.6393 3.4092 2.5681 1.5508 1.5423 3.4726 5.4268 6.1895 5.4268 3.4726 2.1638 2.1638 1.0885 1.0885 2.1855 2.1864 2.1864
C9 4.7733 6.0839 6.6495 6.0839 4.7733 3.9404 2.5754 1.5423 4.6455 6.8251 7.7007 6.8251 4.6455 2.7874 2.7874 2.1669 2.1669 1.0873 1.0884 1.0884
H10 1.0764 2.1485 3.4041 3.8743 3.3948 2.1528 2.7466 3.4726 4.6455 2.4672 4.2927 4.9496 4.2886 2.4982 3.7033 4.1041 3.0623 5.3608 4.5357 5.3015
H11 2.1507 1.0753 2.1538 3.4003 3.8733 3.4169 4.7018 5.4268 6.8251 2.4672 2.4848 4.2932 4.9496 4.7615 5.4912 5.6904 4.9906 7.4561 6.8965 7.4231
H12 3.4083 2.1560 1.0748 2.1560 3.4083 3.9100 5.4346 6.1895 7.7007 4.2927 2.4848 2.4848 4.2927 5.8984 5.8984 6.0463 6.0463 8.3216 8.0662 8.0662
H13 3.8733 3.4003 2.1538 1.0753 2.1507 3.4169 4.7018 5.4268 6.8251 4.9496 4.2932 2.4848 2.4672 5.4912 4.7615 4.9906 5.6904 7.4561 7.4231 6.8965
H14 3.3948 3.8743 3.4041 2.1485 1.0764 2.1528 2.7466 3.4726 4.6455 4.2886 4.9496 4.2927 2.4672 3.7033 2.4982 3.0623 4.1041 5.3608 5.3015 4.5357
H15 2.6927 4.0740 4.8427 4.5630 3.3857 2.1501 1.0882 2.1638 2.7874 2.4982 4.7615 5.8984 5.4912 3.7033 1.7426 3.0567 2.5119 3.7862 2.6125 3.1442
H16 3.3857 4.5630 4.8427 4.0740 2.6927 2.1501 1.0882 2.1638 2.7874 3.7033 5.4912 5.8984 4.7615 2.4982 1.7426 2.5119 3.0567 3.7862 3.1442 2.6125
H17 3.7910 4.8189 5.0592 4.3592 3.1881 2.7896 2.1672 1.0885 2.1669 4.1041 5.6904 6.0463 4.9906 3.0623 3.0567 2.5119 1.7408 2.5072 3.0765 2.5312
H18 3.1881 4.3592 5.0592 4.8189 3.7910 2.7896 2.1672 1.0885 2.1669 3.0623 4.9906 6.0463 5.6904 4.1041 2.5119 3.0567 1.7408 2.5072 2.5312 3.0765
H19 5.5074 6.7541 7.3042 6.7541 5.5074 4.7459 3.5216 2.1855 1.0873 5.3608 7.4561 8.3216 7.4561 5.3608 3.7862 3.7862 2.5072 2.5072 1.7563 1.7563
H20 4.8842 6.2619 7.0082 6.5931 5.3011 4.2591 2.8382 2.1864 1.0884 4.5357 6.8965 8.0662 7.4231 5.3015 2.6125 3.1442 3.0765 2.5312 1.7563 1.7566
H21 5.3011 6.5931 7.0082 6.2619 4.8842 4.2591 2.8382 2.1864 1.0884 5.3015 7.4231 8.0662 6.8965 4.5357 3.1442 2.6125 2.5312 3.0765 1.7563 1.7566
Maximum atom distance is 8.3216Å 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 120.171 C1 C6 C5 118.211
C1 C6 C7 120.886 C2 C1 C6 121.029
C2 C3 C4 119.389 C3 C4 C5 120.171
C4 C5 C6 121.029 C5 C6 C7 120.886
C6 C7 C8 113.225 C7 C8 C9 112.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.766 C2 C1 H10 119.478
C2 C3 H12 120.305 C3 C2 H11 120.063
C3 C4 H13 120.063 C4 C3 H12 120.305
C4 C5 H14 119.478 C5 C4 H13 119.766
C6 C1 H10 119.493 C6 C5 H14 119.493
C6 C7 H15 109.604 C6 C7 H16 109.604
C7 C8 H17 109.144 C7 C8 H18 109.144
C8 C7 H15 108.896 C8 C7 H16 108.896
C8 C9 H19 111.246 C8 C9 H20 111.256
C8 C9 H21 111.256 C9 C8 H17 109.705
C9 C8 H18 109.705 H15 C7 H16 106.384
H17 C8 H18 106.190 H19 C9 H20 107.651
H19 C9 H21 107.651 H20 C9 H21 107.595

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