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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
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.
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.