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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
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.
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.