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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 C9H8 (Indene)
1A' CS
1910171554
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 INChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N
M06-2X/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2749 |
-0.0084 |
0.0000 |
|
2.1680 |
-0.6891 |
0.0000 |
| C2 |
-1.8537 |
-1.3349 |
0.0000 |
|
2.1736 |
0.7026 |
0.0000 |
| C3 |
-0.4992 |
-1.6510 |
0.0000 |
|
0.9811 |
1.4186 |
0.0000 |
| C4 |
-1.3471 |
1.0312 |
0.0000 |
|
0.9663 |
-1.3944 |
0.0000 |
| C5 |
0.0000 |
0.7213 |
0.0000 |
|
-0.2210 |
-0.6866 |
0.0000 |
| C6 |
0.4255 |
-0.6153 |
0.0000 |
|
-0.2165 |
0.7161 |
0.0000 |
| C7 |
1.8925 |
-0.6263 |
0.0000 |
|
-1.6095 |
1.1761 |
0.0000 |
| C8 |
2.3501 |
0.6314 |
0.0000 |
|
-2.4305 |
0.1192 |
0.0000 |
| C9 |
1.2104 |
1.6175 |
0.0000 |
|
-1.6479 |
-1.1688 |
0.0000 |
| H10 |
-3.3340 |
0.2168 |
0.0000 |
|
3.1071 |
-1.2280 |
0.0000 |
| H11 |
-2.5899 |
-2.1291 |
0.0000 |
|
3.1177 |
1.2330 |
0.0000 |
| H12 |
-0.1745 |
-2.6847 |
0.0000 |
|
0.9888 |
2.5021 |
0.0000 |
| H13 |
-1.6814 |
2.0623 |
0.0000 |
|
0.9685 |
-2.4784 |
0.0000 |
| H14 |
2.4949 |
-1.5244 |
0.0000 |
|
-1.9077 |
2.2156 |
0.0000 |
| H15 |
3.3894 |
0.9287 |
0.0000 |
|
-3.5109 |
0.1546 |
0.0000 |
| H16 |
1.2370 |
2.2683 |
0.8794 |
|
-1.8726 |
-1.7801 |
0.8794 |
| H17 |
1.2370 |
2.2683 |
-0.8794 |
|
-1.8726 |
-1.7801 |
-0.8794 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3917 |
2.4189 |
1.3933 |
2.3890 |
2.7677 |
4.2129 |
4.6689 |
3.8459 |
1.0828 |
2.1439 |
3.4021 |
2.1541 |
5.0049 |
5.7412 |
4.2767 |
4.2767 |
| C2 |
1.3917 |
|
1.3910 |
2.4197 |
2.7684 |
2.3901 |
3.8126 |
4.6409 |
4.2551 |
2.1445 |
1.0829 |
2.1545 |
3.4016 |
4.3528 |
5.7108 |
4.8279 |
4.8279 |
| C3 |
2.4189 |
1.3910 |
| 2.8130 |
2.4243 |
1.3884 |
2.6019 |
3.6507 |
3.6886 |
3.3948 |
2.1447 |
1.0835 |
3.8970 |
2.9968 |
4.6664 |
4.3759 |
4.3759 |
| C4 |
1.3933 |
2.4197 |
2.8130 |
|
1.3823 |
2.4193 |
3.6390 |
3.7187 |
2.6239 |
2.1473 |
3.3958 |
3.8965 |
1.0839 |
4.6144 |
4.7376 |
2.9970 |
2.9970 |
| C5 |
2.3890 |
2.7684 |
2.4243 |
1.3823 |
|
1.4027 |
2.3232 |
2.3518 |
1.5061 |
3.3719 |
3.8512 |
3.4105 |
2.1507 |
3.3567 |
3.3957 |
2.1672 |
2.1672 |
| C6 |
2.7677 |
2.3901 |
1.3884 |
2.4193 |
1.4027 |
|
1.4670 |
2.2930 |
2.3668 |
3.8504 |
3.3740 |
2.1547 |
3.4071 |
2.2603 |
3.3419 |
3.1220 |
3.1220 |
| C7 |
4.2129 |
3.8126 |
2.6019 |
3.6390 |
2.3232 |
1.4670 |
|
1.3383 |
2.3452 |
5.2940 |
4.7276 |
2.9171 |
4.4723 |
1.0814 |
2.1584 |
3.0954 |
3.0954 |
| C8 |
4.6689 |
4.6409 |
3.6507 |
3.7187 |
2.3518 |
2.2930 |
1.3383 |
|
1.5071 |
5.6991 |
5.6589 |
4.1677 |
4.2779 |
2.1606 |
1.0810 |
2.1660 |
2.1660 |
| C9 |
3.8459 |
4.2551 |
3.6886 |
2.6239 |
1.5061 |
2.3668 |
2.3452 |
1.5071 |
| 4.7554 |
5.3366 |
4.5197 |
2.9258 |
3.3943 |
2.2852 |
1.0943 |
1.0943 |
| H10 |
1.0828 |
2.1445 |
3.3948 |
2.1473 |
3.3719 |
3.8504 |
5.2940 |
5.6991 |
4.7554 |
| 2.4610 |
4.2896 |
2.4773 |
6.0834 |
6.7609 |
5.0868 |
5.0868 |
| H11 |
2.1439 |
1.0829 |
2.1447 |
3.3958 |
3.8512 |
3.3740 |
4.7276 |
5.6589 |
5.3366 |
2.4610 |
| 2.4785 |
4.2887 |
5.1206 |
6.7158 |
5.8954 |
5.8954 |
| H12 |
3.4021 |
2.1545 |
1.0835 |
3.8965 |
3.4105 |
2.1547 |
2.9171 |
4.1677 |
4.5197 |
4.2896 |
2.4785 |
| 4.9804 |
2.9107 |
5.0752 |
5.2247 |
5.2247 |
| H13 |
2.1541 |
3.4016 |
3.8970 |
1.0839 |
2.1507 |
3.4071 |
4.4723 |
4.2779 |
2.9258 |
2.4773 |
4.2887 |
4.9804 |
| 5.5051 |
5.1959 |
3.0550 |
3.0550 |
| H14 |
5.0049 |
4.3528 |
2.9968 |
4.6144 |
3.3567 |
2.2603 |
1.0814 |
2.1606 |
3.3943 |
6.0834 |
5.1206 |
2.9107 |
5.5051 |
| 2.6111 |
4.0914 |
4.0914 |
| H15 |
5.7412 |
5.7108 |
4.6664 |
4.7376 |
3.3957 |
3.3419 |
2.1584 |
1.0810 |
2.2852 |
6.7609 |
6.7158 |
5.0752 |
5.1959 |
2.6111 |
| 2.6834 |
2.6834 |
| H16 |
4.2767 |
4.8279 |
4.3759 |
2.9970 |
2.1672 |
3.1220 |
3.0954 |
2.1660 |
1.0943 |
5.0868 |
5.8954 |
5.2247 |
3.0550 |
4.0914 |
2.6834 |
| 1.7589 |
| H17 |
4.2767 |
4.8279 |
4.3759 |
2.9970 |
2.1672 |
3.1220 |
3.0954 |
2.1660 |
1.0943 |
5.0868 |
5.8954 |
5.2247 |
3.0550 |
4.0914 |
2.6834 |
1.7589 |
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Maximum atom distance is 6.7609Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.750 |
|
C1 |
C4 |
C5 |
118.791 |
|
C2 |
C1 |
C4 |
120.641 |
|
C2 |
C3 |
C6 |
118.621 |
|
C3 |
C6 |
C5 |
120.584 |
|
C3 |
C6 |
C7 |
131.327 |
|
C4 |
C5 |
C6 |
120.614 |
|
C4 |
C5 |
C9 |
130.528 |
|
C5 |
C6 |
C7 |
108.090 |
|
C5 |
C9 |
C8 |
102.612 |
|
C6 |
C5 |
C9 |
108.858 |
|
C6 |
C7 |
C8 |
109.563 |
|
C7 |
C8 |
C9 |
110.877 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.558 |
|
C1 |
C4 |
H13 |
120.293 |
|
C2 |
C1 |
H10 |
119.617 |
|
C2 |
C3 |
H12 |
120.572 |
|
C3 |
C2 |
H11 |
119.692 |
|
C4 |
C1 |
H10 |
119.742 |
|
C5 |
C4 |
H13 |
120.916 |
|
C5 |
C9 |
H16 |
111.924 |
|
C5 |
C9 |
H17 |
111.924 |
|
C6 |
C3 |
H12 |
120.807 |
|
C6 |
C7 |
H14 |
124.285 |
|
C7 |
C8 |
H15 |
125.958 |
|
C8 |
C7 |
H14 |
126.152 |
|
C8 |
C9 |
H16 |
111.760 |
|
C8 |
C9 |
H17 |
111.760 |
|
C9 |
C8 |
H15 |
123.165 |
|
H16 |
C9 |
H17 |
106.956 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.