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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 C7H10 (Norbornene)
1A' CS
1910171554
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 INChIKey=JFNLZVQOOSMTJK-UHFFFAOYSA-N
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1274 |
0.7910 |
0.0000 |
|
0.6172 |
0.9435 |
0.7910 |
| C2 |
0.2230 |
0.2513 |
1.1244 |
|
1.0631 |
-0.4289 |
0.2513 |
| C3 |
0.2230 |
0.2513 |
-1.1244 |
|
-0.8189 |
0.8022 |
0.2513 |
| C4 |
-1.1249 |
0.7805 |
0.6670 |
|
-0.0576 |
-1.3065 |
0.7805 |
| C5 |
-1.1249 |
0.7805 |
-0.6670 |
|
-1.1740 |
-0.5762 |
0.7805 |
| C6 |
0.2230 |
-1.2705 |
0.7773 |
|
0.7726 |
-0.2389 |
-1.2705 |
| C7 |
0.2230 |
-1.2705 |
-0.7773 |
|
-0.5284 |
0.6122 |
-1.2705 |
| H8 |
1.1979 |
1.8793 |
0.0000 |
|
0.6558 |
1.0024 |
1.8793 |
| H9 |
2.1258 |
0.3445 |
0.0000 |
|
1.1637 |
1.7789 |
0.3445 |
| H10 |
0.5088 |
0.4805 |
2.1495 |
|
2.0774 |
-0.7509 |
0.4805 |
| H11 |
0.5088 |
0.4805 |
-2.1495 |
|
-1.5202 |
1.6025 |
0.4805 |
| H12 |
-1.9602 |
0.9946 |
1.3215 |
|
0.0328 |
-2.3639 |
0.9946 |
| H13 |
-1.9602 |
0.9946 |
-1.3215 |
|
-2.1790 |
-0.9170 |
0.9946 |
| H14 |
1.1230 |
-1.7476 |
1.1714 |
|
1.5951 |
0.2985 |
-1.7476 |
| H15 |
1.1230 |
-1.7476 |
-1.1714 |
|
-0.3655 |
1.5810 |
-1.7476 |
| H16 |
-0.6424 |
-1.7808 |
1.2008 |
|
0.6532 |
-1.1949 |
-1.7808 |
| H17 |
-0.6424 |
-1.7808 |
-1.2008 |
|
-1.3565 |
0.1198 |
-1.7808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5406 |
1.5406 |
2.3490 |
2.3490 |
2.3816 |
2.3816 |
1.0905 |
1.0937 |
2.2582 |
2.2582 |
3.3647 |
3.3647 |
2.7959 |
2.7959 |
3.3449 |
3.3449 |
| C2 |
1.5406 |
| 2.2489 |
1.5186 |
2.3035 |
1.5609 |
2.4357 |
2.2057 |
2.2121 |
1.0886 |
3.2944 |
2.3147 |
3.3618 |
2.1927 |
3.1744 |
2.2101 |
3.2070 |
| C3 |
1.5406 |
2.2489 |
| 2.3035 |
1.5186 |
2.4357 |
1.5609 |
2.2057 |
2.2121 |
3.2944 |
1.0886 |
3.3618 |
2.3147 |
3.1744 |
2.1927 |
3.2070 |
2.2101 |
| C4 |
2.3490 |
1.5186 |
2.3035 |
|
1.3341 |
2.4568 |
2.8478 |
2.6547 |
3.3469 |
2.2264 |
3.2699 |
1.0826 |
2.1675 |
3.4204 |
3.8502 |
2.6605 |
3.2066 |
| C5 |
2.3490 |
2.3035 |
1.5186 |
1.3341 |
| 2.8478 |
2.4568 |
2.6547 |
3.3469 |
3.2699 |
2.2264 |
2.1675 |
1.0826 |
3.8502 |
3.4204 |
3.2066 |
2.6605 |
| C6 |
2.3816 |
1.5609 |
2.4357 |
2.4568 |
2.8478 |
|
1.5546 |
3.3876 |
2.6140 |
2.2429 |
3.4226 |
3.1927 |
3.7818 |
1.0922 |
2.1989 |
1.0903 |
2.2186 |
| C7 |
2.3816 |
2.4357 |
1.5609 |
2.8478 |
2.4568 |
1.5546 |
| 3.3876 |
2.6140 |
3.4226 |
2.2429 |
3.7818 |
3.1927 |
2.1989 |
1.0922 |
2.2186 |
1.0903 |
| H8 |
1.0905 |
2.2057 |
2.2057 |
2.6547 |
2.6547 |
3.3876 |
3.3876 |
| 1.7934 |
2.6555 |
2.6555 |
3.5359 |
3.5359 |
3.8121 |
3.8121 |
4.2690 |
4.2690 |
| H9 |
1.0937 |
2.2121 |
2.2121 |
3.3469 |
3.3469 |
2.6140 |
2.6140 |
1.7934 |
| 2.6932 |
2.6932 |
4.3433 |
4.3433 |
2.5990 |
2.5990 |
3.6907 |
3.6907 |
| H10 |
2.2582 |
1.0886 |
3.2944 |
2.2264 |
3.2699 |
2.2429 |
3.4226 |
2.6555 |
2.6932 |
| 4.2990 |
2.6545 |
4.2905 |
2.5096 |
4.0460 |
2.7090 |
4.2028 |
| H11 |
2.2582 |
3.2944 |
1.0886 |
3.2699 |
2.2264 |
3.4226 |
2.2429 |
2.6555 |
2.6932 |
4.2990 |
| 4.2905 |
2.6545 |
4.0460 |
2.5096 |
4.2028 |
2.7090 |
| H12 |
3.3647 |
2.3147 |
3.3618 |
1.0826 |
2.1675 |
3.1927 |
3.7818 |
3.5359 |
4.3433 |
2.6545 |
4.2905 |
| 2.6430 |
4.1290 |
4.8208 |
3.0748 |
3.9751 |
| H13 |
3.3647 |
3.3618 |
2.3147 |
2.1675 |
1.0826 |
3.7818 |
3.1927 |
3.5359 |
4.3433 |
4.2905 |
2.6545 |
2.6430 |
| 4.8208 |
4.1290 |
3.9751 |
3.0748 |
| H14 |
2.7959 |
2.1927 |
3.1744 |
3.4204 |
3.8502 |
1.0922 |
2.1989 |
3.8121 |
2.5990 |
2.5096 |
4.0460 |
4.1290 |
4.8208 |
| 2.3428 |
1.7659 |
2.9572 |
| H15 |
2.7959 |
3.1744 |
2.1927 |
3.8502 |
3.4204 |
2.1989 |
1.0922 |
3.8121 |
2.5990 |
4.0460 |
2.5096 |
4.8208 |
4.1290 |
2.3428 |
| 2.9572 |
1.7659 |
| H16 |
3.3449 |
2.2101 |
3.2070 |
2.6605 |
3.2066 |
1.0903 |
2.2186 |
4.2690 |
3.6907 |
2.7090 |
4.2028 |
3.0748 |
3.9751 |
1.7659 |
2.9572 |
| 2.4016 |
| H17 |
3.3449 |
3.2070 |
2.2101 |
3.2066 |
2.6605 |
2.2186 |
1.0903 |
4.2690 |
3.6907 |
4.2028 |
2.7090 |
3.9751 |
3.0748 |
2.9572 |
1.7659 |
2.4016 |
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Maximum atom distance is 4.8208Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.320 |
|
C1 |
C2 |
C6 |
100.325 |
|
C1 |
C3 |
C5 |
100.320 |
|
C1 |
C3 |
C7 |
100.325 |
|
C2 |
C1 |
C3 |
93.748 |
|
C2 |
C4 |
C5 |
107.530 |
|
C2 |
C6 |
C7 |
102.849 |
|
C3 |
C5 |
C4 |
107.530 |
|
C3 |
C7 |
C6 |
102.849 |
|
C4 |
C2 |
C6 |
105.829 |
|
C5 |
C3 |
C7 |
105.829 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.348 |
|
C1 |
C3 |
H11 |
117.348 |
|
C2 |
C1 |
H8 |
112.800 |
|
C2 |
C1 |
H9 |
113.133 |
|
C2 |
C4 |
H12 |
124.869 |
|
C2 |
C6 |
H14 |
110.221 |
|
C2 |
C6 |
H16 |
111.713 |
|
C3 |
C1 |
H8 |
112.800 |
|
C3 |
C1 |
H9 |
113.133 |
|
C3 |
C5 |
H13 |
124.869 |
|
C3 |
C7 |
H15 |
110.221 |
|
C3 |
C7 |
H17 |
111.713 |
|
C4 |
C2 |
H10 |
116.317 |
|
C4 |
C5 |
H13 |
127.198 |
|
C5 |
C3 |
H11 |
116.317 |
|
C5 |
C4 |
H12 |
127.198 |
|
C6 |
C2 |
H10 |
114.498 |
|
C6 |
C7 |
H15 |
111.152 |
|
C6 |
C7 |
H17 |
112.856 |
|
C7 |
C3 |
H11 |
114.498 |
|
C7 |
C6 |
H14 |
111.152 |
|
C7 |
C6 |
H16 |
112.856 |
|
H8 |
C1 |
H9 |
110.390 |
|
H14 |
C6 |
H16 |
108.026 |
|
H15 |
C7 |
H17 |
108.026 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.