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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.