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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/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.
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.