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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3896 -0.7569 1.2062   1.2642 0.0912 -0.7569
C2 0.3896 -2.1571 1.2093   1.2673 0.0904 -2.1571
C3 0.3887 -2.8630 0.0000   0.0926 0.3775 -2.8630
C4 0.3896 -2.1571 -1.2093   -1.0818 0.6664 -2.1571
C5 0.3896 -0.7569 -1.2062   -1.0787 0.6656 -0.7569
C6 0.3874 -0.0338 0.0000   0.0922 0.3762 -0.0338
C7 0.3484 1.4873 0.0000   0.0830 0.3384 1.4873
C8 -1.0881 2.0692 0.0000   -0.2591 -1.0568 2.0692
C9 -1.1159 3.6091 0.0000   -0.2657 -1.0838 3.6091
H10 0.3967 -0.2179 2.1531   2.1856 -0.1274 -0.2179
H11 0.3953 -2.6959 2.1551   2.1873 -0.1292 -2.6959
H12 0.3926 -3.9510 0.0000   0.0935 0.3813 -3.9510
H13 0.3953 -2.6959 -2.1551   -1.9990 0.8972 -2.6959
H14 0.3967 -0.2179 -2.1531   -1.9967 0.8980 -0.2179
H15 0.8857 1.8670 0.8803   1.0659 0.6506 1.8670
H16 0.8857 1.8670 -0.8803   -0.6441 1.0698 1.8670
H17 -1.6280 1.6888 -0.8779   -1.2403 -1.3721 1.6888
H18 -1.6280 1.6888 0.8779   0.4649 -1.7902 1.6888
H19 -2.1444 3.9900 0.0000   -0.5106 -2.0827 3.9900
H20 -0.6104 4.0159 0.8853   0.7145 -0.8037 4.0159
H21 -0.6104 4.0159 -0.8853   -1.0052 -0.3820 4.0159
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 1.4002 2.4270 2.7920 2.4123 1.4063 2.5482 3.4096 4.7732 1.0896 2.1588 3.4142 3.8805 3.4022 2.6902 3.3889 3.7941 3.1875 5.5144 4.8870 5.3061
C2 1.4002 1.4003 2.4186 2.7920 2.4435 3.8401 4.6377 6.0809 2.1567 1.0885 2.1635 3.4073 3.8815 4.0679 4.5614 4.8185 4.3556 6.7580 6.2619 6.5950
C3 2.4270 1.4003 1.4003 2.4270 2.8292 4.3505 5.1486 6.6447 3.4106 2.1616 1.0880 2.1616 3.4106 4.8368 4.8368 5.0553 5.0553 7.3062 7.0072 7.0072
C4 2.7920 2.4186 1.4003 1.4002 2.4435 3.8401 4.6377 6.0809 3.8815 3.4073 2.1635 1.0885 2.1567 4.5614 4.0679 4.3556 4.8185 6.7580 6.5950 6.2619
C5 2.4123 2.7920 2.4270 1.4002 1.4063 2.5482 3.4096 4.7732 3.4022 3.8805 3.4142 2.1588 1.0896 3.3889 2.6902 3.1875 3.7941 5.5144 5.3061 4.8870
C6 1.4063 2.4435 2.8292 2.4435 1.4063 1.5217 2.5690 3.9409 2.1609 3.4251 3.9172 3.4251 2.1609 2.1532 2.1532 2.7928 2.7928 4.7540 4.2638 4.2638
C7 2.5482 3.8401 4.3505 3.8401 2.5482 1.5217 1.5500 2.5780 2.7470 4.7060 5.4385 4.7060 2.7470 1.0990 1.0990 2.1720 2.1720 3.5323 2.8455 2.8455
C8 3.4096 4.6377 5.1486 4.6377 3.4096 2.5690 1.5500 1.5401 3.4744 5.4362 6.1997 5.4362 3.4744 2.1707 2.1707 1.0986 1.0986 2.1920 2.1913 2.1913
C9 4.7732 6.0809 6.6447 6.0809 4.7732 3.9409 2.5780 1.5401 4.6443 6.8324 7.7091 6.8324 4.6443 2.7957 2.7957 2.1727 2.1727 1.0967 1.0977 1.0977
H10 1.0896 2.1567 3.4106 3.8815 3.4022 2.1609 2.7470 3.4744 4.6443 2.4780 4.3095 4.9700 4.3061 2.4912 3.7131 4.1135 3.0596 5.3665 4.5328 5.3077
H11 2.1588 1.0885 2.1616 3.4073 3.8805 3.4251 4.7060 5.4362 6.8324 2.4780 2.4939 4.3102 4.9700 4.7630 5.5022 5.7025 4.9951 7.4697 6.9045 7.4367
H12 3.4142 2.1635 1.0880 2.1635 3.4142 3.9172 5.4385 6.1997 7.7091 4.3095 2.4939 2.4939 4.3095 5.9049 5.9049 6.0548 6.0548 8.3364 8.0785 8.0785
H13 3.8805 3.4073 2.1616 1.0885 2.1588 3.4251 4.7060 5.4362 6.8324 4.9700 4.3102 2.4939 2.4780 5.5022 4.7630 4.9951 5.7025 7.4697 7.4367 6.9045
H14 3.4022 3.8815 3.4106 2.1567 1.0896 2.1609 2.7470 3.4744 4.6443 4.3061 4.9700 4.3095 2.4780 3.7131 2.4912 3.0596 4.1135 5.3665 5.3077 4.5328
H15 2.6902 4.0679 4.8368 4.5614 3.3889 2.1532 1.0990 2.1707 2.7957 2.4912 4.7630 5.9049 5.5022 3.7131 1.7606 3.0727 2.5200 3.8030 2.6184 3.1581
H16 3.3889 4.5614 4.8368 4.0679 2.6902 2.1532 1.0990 2.1707 2.7957 3.7131 5.5022 5.9049 4.7630 2.4912 1.7606 2.5200 3.0727 3.8030 3.1581 2.6184
H17 3.7941 4.8185 5.0553 4.3556 3.1875 2.7928 2.1720 1.0986 2.1727 4.1135 5.7025 6.0548 4.9951 3.0596 3.0727 2.5200 1.7557 2.5165 3.0919 2.5399
H18 3.1875 4.3556 5.0553 4.8185 3.7941 2.7928 2.1720 1.0986 2.1727 3.0596 4.9951 6.0548 5.7025 4.1135 2.5200 3.0727 1.7557 2.5165 2.5399 3.0919
H19 5.5144 6.7580 7.3062 6.7580 5.5144 4.7540 3.5323 2.1920 1.0967 5.3665 7.4697 8.3364 7.4697 5.3665 3.8030 3.8030 2.5165 2.5165 1.7713 1.7713
H20 4.8870 6.2619 7.0072 6.5950 5.3061 4.2638 2.8455 2.1913 1.0977 4.5328 6.9045 8.0785 7.4367 5.3077 2.6184 3.1581 3.0919 2.5399 1.7713 1.7707
H21 5.3061 6.5950 7.0072 6.2619 4.8870 4.2638 2.8455 2.1913 1.0977 5.3077 7.4367 8.0785 6.9045 4.5328 3.1581 2.6184 2.5399 3.0919 1.7713 1.7707
Maximum atom distance is 8.3364Å 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 120.143 C1 C6 C5 118.114
C1 C6 C7 120.934 C2 C1 C6 121.072
C2 C3 C4 119.455 C3 C4 C5 120.143
C4 C5 C6 121.072 C5 C6 C7 120.934
C6 C7 C8 113.517 C7 C8 C9 113.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.800 C2 C1 H10 119.521
C2 C3 H12 120.272 C3 C2 H11 120.056
C3 C4 H13 120.056 C4 C3 H12 120.272
C4 C5 H14 119.521 C5 C4 H13 119.800
C6 C1 H10 119.406 C6 C5 H14 119.406
C6 C7 H15 109.444 C6 C7 H16 109.444
C7 C8 H17 108.994 C7 C8 H18 108.994
C8 C7 H15 108.868 C8 C7 H16 108.868
C8 C9 H19 111.359 C8 C9 H20 111.240
C8 C9 H21 111.240 C9 C8 H17 109.719
C9 C8 H18 109.719 H15 C7 H16 106.455
H17 C8 H18 106.086 H19 C9 H20 107.644
H19 C9 H21 107.644 H20 C9 H21 107.524

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