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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
CISD/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1390 |
0.8049 |
0.0000 |
|
0.0429 |
0.0000 |
1.3941 |
C2 |
0.2272 |
0.2535 |
1.1387 |
|
0.0861 |
1.1387 |
0.3293 |
C3 |
0.2272 |
0.2535 |
-1.1387 |
|
0.0861 |
-1.1387 |
0.3293 |
C4 |
-1.1386 |
0.7780 |
0.6677 |
|
1.2770 |
0.6677 |
-0.5203 |
C5 |
-1.1386 |
0.7780 |
-0.6677 |
|
1.2770 |
-0.6677 |
-0.5203 |
C6 |
0.2272 |
-1.2809 |
0.7880 |
|
-1.1937 |
0.7880 |
-0.5173 |
C7 |
0.2272 |
-1.2809 |
-0.7880 |
|
-1.1937 |
-0.7880 |
-0.5173 |
H8 |
1.1900 |
1.8921 |
0.0000 |
|
0.9215 |
0.0000 |
2.0364 |
H9 |
2.1379 |
0.3665 |
0.0000 |
|
-0.8739 |
0.0000 |
1.9853 |
H10 |
0.5067 |
0.4886 |
2.1605 |
|
0.1280 |
2.1605 |
0.6922 |
H11 |
0.5067 |
0.4886 |
-2.1605 |
|
0.1280 |
-2.1605 |
0.6922 |
H12 |
-1.9635 |
1.0072 |
1.3229 |
|
1.9233 |
1.3229 |
-1.0819 |
H13 |
-1.9635 |
1.0072 |
-1.3229 |
|
1.9233 |
-1.3229 |
-1.0819 |
H14 |
1.1268 |
-1.7604 |
1.1753 |
|
-2.0899 |
1.1753 |
-0.0315 |
H15 |
1.1268 |
-1.7604 |
-1.1753 |
|
-2.0899 |
-1.1753 |
-0.0315 |
H16 |
-0.6455 |
-1.7827 |
1.2015 |
|
-1.1306 |
1.2015 |
-1.5219 |
H17 |
-0.6455 |
-1.7827 |
-1.2015 |
|
-1.1306 |
-1.2015 |
-1.5219 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 |
|
1.5596 |
1.5596 |
2.3736 |
2.3736 |
2.4090 |
2.4090 |
1.0884 |
1.0909 |
2.2733 |
2.2733 |
3.3788 |
3.3788 |
2.8217 |
2.8217 |
3.3651 |
3.3651 |
C2 |
1.5596 |
| 2.2775 |
1.5369 |
2.3245 |
1.5740 |
2.4631 |
2.2156 |
2.2272 |
1.0851 |
3.3194 |
2.3240 |
3.3803 |
2.2060 |
3.1968 |
2.2162 |
3.2225 |
C3 |
1.5596 |
2.2775 |
| 2.3245 |
1.5369 |
2.4631 |
1.5740 |
2.2156 |
2.2272 |
3.3194 |
1.0851 |
3.3803 |
2.3240 |
3.1968 |
2.2060 |
3.2225 |
2.2162 |
C4 |
2.3736 |
1.5369 |
2.3245 |
|
1.3354 |
2.4736 |
2.8677 |
2.6663 |
3.3690 |
2.2403 |
3.2847 |
1.0781 |
2.1669 |
3.4399 |
3.8693 |
2.6618 |
3.2084 |
C5 |
2.3736 |
2.3245 |
1.5369 |
1.3354 |
| 2.8677 |
2.4736 |
2.6663 |
3.3690 |
3.2847 |
2.2403 |
2.1669 |
1.0781 |
3.8693 |
3.4399 |
3.2084 |
2.6618 |
C6 |
2.4090 |
1.5740 |
2.4631 |
2.4736 |
2.8677 |
|
1.5760 |
3.4083 |
2.6431 |
2.2568 |
3.4501 |
3.2125 |
3.8066 |
1.0905 |
2.2122 |
1.0883 |
2.2297 |
C7 |
2.4090 |
2.4631 |
1.5740 |
2.8677 |
2.4736 |
1.5760 |
| 3.4083 |
2.6431 |
3.4501 |
2.2568 |
3.8066 |
3.2125 |
2.2122 |
1.0905 |
2.2297 |
1.0883 |
H8 |
1.0884 |
2.2156 |
2.2156 |
2.6663 |
2.6663 |
3.4083 |
3.4083 |
| 1.7961 |
2.6654 |
2.6654 |
3.5323 |
3.5323 |
3.8375 |
3.8375 |
4.2798 |
4.2798 |
H9 |
1.0909 |
2.2272 |
2.2272 |
3.3690 |
3.3690 |
2.6431 |
2.6431 |
1.7961 |
| 2.7099 |
2.7099 |
4.3568 |
4.3568 |
2.6320 |
2.6320 |
3.7162 |
3.7162 |
H10 |
2.2733 |
1.0851 |
3.3194 |
2.2403 |
3.2847 |
2.2568 |
3.4501 |
2.6654 |
2.7099 |
| 4.3210 |
2.6594 |
4.3017 |
2.5324 |
4.0706 |
2.7214 |
4.2178 |
H11 |
2.2733 |
3.3194 |
1.0851 |
3.2847 |
2.2403 |
3.4501 |
2.2568 |
2.6654 |
2.7099 |
4.3210 |
| 4.3017 |
2.6594 |
4.0706 |
2.5324 |
4.2178 |
2.7214 |
H12 |
3.3788 |
2.3240 |
3.3803 |
1.0781 |
2.1669 |
3.2125 |
3.8066 |
3.5323 |
4.3568 |
2.6594 |
4.3017 |
| 2.6457 |
4.1510 |
4.8425 |
3.0879 |
3.9866 |
H13 |
3.3788 |
3.3803 |
2.3240 |
2.1669 |
1.0781 |
3.8066 |
3.2125 |
3.5323 |
4.3568 |
4.3017 |
2.6594 |
2.6457 |
| 4.8425 |
4.1510 |
3.9866 |
3.0879 |
H14 |
2.8217 |
2.2060 |
3.1968 |
3.4399 |
3.8693 |
1.0905 |
2.2122 |
3.8375 |
2.6320 |
2.5324 |
4.0706 |
4.1510 |
4.8425 |
| 2.3506 |
1.7727 |
2.9650 |
H15 |
2.8217 |
3.1968 |
2.2060 |
3.8693 |
3.4399 |
2.2122 |
1.0905 |
3.8375 |
2.6320 |
4.0706 |
2.5324 |
4.8425 |
4.1510 |
2.3506 |
| 2.9650 |
1.7727 |
H16 |
3.3651 |
2.2162 |
3.2225 |
2.6618 |
3.2084 |
1.0883 |
2.2297 |
4.2798 |
3.7162 |
2.7214 |
4.2178 |
3.0879 |
3.9866 |
1.7727 |
2.9650 |
| 2.4031 |
H17 |
3.3651 |
3.2225 |
2.2162 |
3.2084 |
2.6618 |
2.2297 |
1.0883 |
4.2798 |
3.7162 |
4.2178 |
2.7214 |
3.9866 |
3.0879 |
2.9650 |
1.7727 |
2.4031 |
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Maximum atom distance is 4.8425Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
100.085 |
|
C1 |
C2 |
C6 |
100.486 |
C1 |
C3 |
C5 |
100.085 |
|
C1 |
C3 |
C7 |
100.486 |
C2 |
C1 |
C3 |
93.798 |
|
C2 |
C4 |
C5 |
107.847 |
C2 |
C6 |
C7 |
102.876 |
|
C3 |
C5 |
C4 |
107.847 |
C3 |
C7 |
C6 |
102.876 |
|
C4 |
C2 |
C6 |
105.332 |
C5 |
C3 |
C7 |
105.332 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
117.407 |
|
C1 |
C3 |
H11 |
117.407 |
C2 |
C1 |
H8 |
112.370 |
|
C2 |
C1 |
H9 |
113.159 |
C2 |
C4 |
H12 |
124.487 |
|
C2 |
C6 |
H14 |
110.453 |
C2 |
C6 |
H16 |
111.392 |
|
C3 |
C1 |
H8 |
112.370 |
C3 |
C1 |
H9 |
113.159 |
|
C3 |
C5 |
H13 |
124.487 |
C3 |
C7 |
H15 |
110.453 |
|
C3 |
C7 |
H17 |
111.392 |
C4 |
C2 |
H10 |
116.330 |
|
C4 |
C5 |
H13 |
127.425 |
C5 |
C3 |
H11 |
116.330 |
|
C5 |
C4 |
H12 |
127.425 |
C6 |
C2 |
H10 |
114.902 |
|
C6 |
C7 |
H15 |
110.804 |
C6 |
C7 |
H17 |
112.334 |
|
C7 |
C3 |
H11 |
114.902 |
C7 |
C6 |
H14 |
110.804 |
|
C7 |
C6 |
H16 |
112.334 |
H8 |
C1 |
H9 |
111.012 |
|
H14 |
C6 |
H16 |
108.898 |
H15 |
C7 |
H17 |
108.898 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.