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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CCD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1273 |
0.7909 |
0.0000 |
|
0.0427 |
0.0000 |
1.3764 |
| C2 |
0.2230 |
0.2485 |
1.1246 |
|
0.0854 |
1.1246 |
0.3228 |
| C3 |
0.2230 |
0.2485 |
-1.1246 |
|
0.0854 |
-1.1246 |
0.3228 |
| C4 |
-1.1258 |
0.7844 |
0.6689 |
|
1.2735 |
0.6689 |
-0.5109 |
| C5 |
-1.1258 |
0.7844 |
-0.6689 |
|
1.2735 |
-0.6689 |
-0.5109 |
| C6 |
0.2230 |
-1.2715 |
0.7790 |
|
-1.1855 |
0.7790 |
-0.5111 |
| C7 |
0.2230 |
-1.2715 |
-0.7790 |
|
-1.1855 |
-0.7790 |
-0.5111 |
| H8 |
1.1982 |
1.8795 |
0.0000 |
|
0.9141 |
0.0000 |
2.0329 |
| H9 |
2.1283 |
0.3495 |
0.0000 |
|
-0.8754 |
0.0000 |
1.9711 |
| H10 |
0.5095 |
0.4784 |
2.1494 |
|
0.1204 |
2.1494 |
0.6884 |
| H11 |
0.5095 |
0.4784 |
-2.1494 |
|
0.1204 |
-2.1494 |
0.6884 |
| H12 |
-1.9560 |
1.0040 |
1.3267 |
|
1.9125 |
1.3267 |
-1.0845 |
| H13 |
-1.9560 |
1.0040 |
-1.3267 |
|
1.9125 |
-1.3267 |
-1.0845 |
| H14 |
1.1217 |
-1.7532 |
1.1713 |
|
-2.0812 |
1.1713 |
-0.0240 |
| H15 |
1.1217 |
-1.7532 |
-1.1713 |
|
-2.0812 |
-1.1713 |
-0.0240 |
| H16 |
-0.6421 |
-1.7844 |
1.2011 |
|
-1.1396 |
1.2011 |
-1.5158 |
| H17 |
-0.6421 |
-1.7844 |
-1.2011 |
|
-1.1396 |
-1.2011 |
-1.5158 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5416 |
1.5416 |
2.3504 |
2.3504 |
2.3829 |
2.3829 |
1.0910 |
1.0939 |
2.2582 |
2.2582 |
3.3634 |
3.3634 |
2.8008 |
2.8008 |
3.3475 |
3.3475 |
| C2 |
1.5416 |
| 2.2491 |
1.5213 |
2.3072 |
1.5588 |
2.4359 |
2.2082 |
2.2147 |
1.0887 |
3.2945 |
2.3151 |
3.3656 |
2.1947 |
3.1758 |
2.2106 |
3.2078 |
| C3 |
1.5416 |
2.2491 |
| 2.3072 |
1.5213 |
2.4359 |
1.5588 |
2.2082 |
2.2147 |
3.2945 |
1.0887 |
3.3656 |
2.3151 |
3.1758 |
2.1947 |
3.2078 |
2.2106 |
| C4 |
2.3504 |
1.5213 |
2.3072 |
|
1.3378 |
2.4614 |
2.8535 |
2.6547 |
3.3505 |
2.2271 |
3.2727 |
1.0817 |
2.1724 |
3.4269 |
3.8571 |
2.6676 |
3.2140 |
| C5 |
2.3504 |
2.3072 |
1.5213 |
1.3378 |
| 2.8535 |
2.4614 |
2.6547 |
3.3505 |
3.2727 |
2.2271 |
2.1724 |
1.0817 |
3.8571 |
3.4269 |
3.2140 |
2.6676 |
| C6 |
2.3829 |
1.5588 |
2.4359 |
2.4614 |
2.8535 |
|
1.5579 |
3.3892 |
2.6200 |
2.2411 |
3.4234 |
3.1978 |
3.7894 |
1.0925 |
2.2007 |
1.0907 |
2.2208 |
| C7 |
2.3829 |
2.4359 |
1.5588 |
2.8535 |
2.4614 |
1.5579 |
| 3.3892 |
2.6200 |
3.4234 |
2.2411 |
3.7894 |
3.1978 |
2.2007 |
1.0925 |
2.2208 |
1.0907 |
| H8 |
1.0910 |
2.2082 |
2.2082 |
2.6547 |
2.6547 |
3.3892 |
3.3892 |
| 1.7905 |
2.6566 |
2.6566 |
3.5320 |
3.5320 |
3.8177 |
3.8177 |
4.2724 |
4.2724 |
| H9 |
1.0939 |
2.2147 |
2.2147 |
3.3505 |
3.3505 |
2.6200 |
2.6200 |
1.7905 |
| 2.6939 |
2.6939 |
4.3439 |
4.3439 |
2.6090 |
2.6090 |
3.6974 |
3.6974 |
| H10 |
2.2582 |
1.0887 |
3.2945 |
2.2271 |
3.2727 |
2.2411 |
3.4234 |
2.6566 |
2.6939 |
| 4.2988 |
2.6517 |
4.2939 |
2.5123 |
4.0475 |
2.7103 |
4.2038 |
| H11 |
2.2582 |
3.2945 |
1.0887 |
3.2727 |
2.2271 |
3.4234 |
2.2411 |
2.6566 |
2.6939 |
4.2988 |
| 4.2939 |
2.6517 |
4.0475 |
2.5123 |
4.2038 |
2.7103 |
| H12 |
3.3634 |
2.3151 |
3.3656 |
1.0817 |
2.1724 |
3.1978 |
3.7894 |
3.5320 |
4.3439 |
2.6517 |
4.2939 |
| 2.6533 |
4.1350 |
4.8285 |
3.0850 |
3.9864 |
| H13 |
3.3634 |
3.3656 |
2.3151 |
2.1724 |
1.0817 |
3.7894 |
3.1978 |
3.5320 |
4.3439 |
4.2939 |
2.6517 |
2.6533 |
| 4.8285 |
4.1350 |
3.9864 |
3.0850 |
| H14 |
2.8008 |
2.1947 |
3.1758 |
3.4269 |
3.8571 |
1.0925 |
2.2007 |
3.8177 |
2.6090 |
2.5123 |
4.0475 |
4.1350 |
4.8285 |
| 2.3426 |
1.7643 |
2.9564 |
| H15 |
2.8008 |
3.1758 |
2.1947 |
3.8571 |
3.4269 |
2.2007 |
1.0925 |
3.8177 |
2.6090 |
4.0475 |
2.5123 |
4.8285 |
4.1350 |
2.3426 |
| 2.9564 |
1.7643 |
| H16 |
3.3475 |
2.2106 |
3.2078 |
2.6676 |
3.2140 |
1.0907 |
2.2208 |
4.2724 |
3.6974 |
2.7103 |
4.2038 |
3.0850 |
3.9864 |
1.7643 |
2.9564 |
| 2.4022 |
| H17 |
3.3475 |
3.2078 |
2.2106 |
3.2140 |
2.6676 |
2.2208 |
1.0907 |
4.2724 |
3.6974 |
4.2038 |
2.7103 |
3.9864 |
3.0850 |
2.9564 |
1.7643 |
2.4022 |
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Maximum atom distance is 4.8285Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.233 |
|
C1 |
C2 |
C6 |
100.448 |
|
C1 |
C3 |
C5 |
100.233 |
|
C1 |
C3 |
C7 |
100.448 |
|
C2 |
C1 |
C3 |
93.683 |
|
C2 |
C4 |
C5 |
107.429 |
|
C2 |
C6 |
C7 |
102.810 |
|
C3 |
C5 |
C4 |
107.429 |
|
C3 |
C7 |
C6 |
102.810 |
|
C4 |
C2 |
C6 |
106.089 |
|
C5 |
C3 |
C7 |
106.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.261 |
|
C1 |
C3 |
H11 |
117.261 |
|
C2 |
C1 |
H8 |
112.903 |
|
C2 |
C1 |
H9 |
113.252 |
|
C2 |
C4 |
H12 |
124.740 |
|
C2 |
C6 |
H14 |
110.506 |
|
C2 |
C6 |
H16 |
111.879 |
|
C3 |
C1 |
H8 |
112.903 |
|
C3 |
C1 |
H9 |
113.252 |
|
C3 |
C5 |
H13 |
124.740 |
|
C3 |
C7 |
H15 |
110.506 |
|
C3 |
C7 |
H17 |
111.879 |
|
C4 |
C2 |
H10 |
116.159 |
|
C4 |
C5 |
H13 |
127.452 |
|
C5 |
C3 |
H11 |
116.159 |
|
C5 |
C4 |
H12 |
127.452 |
|
C6 |
C2 |
H10 |
114.496 |
|
C6 |
C7 |
H15 |
111.048 |
|
C6 |
C7 |
H17 |
112.771 |
|
C7 |
C3 |
H11 |
114.496 |
|
C7 |
C6 |
H14 |
111.048 |
|
C7 |
C6 |
H16 |
112.771 |
|
H8 |
C1 |
H9 |
110.071 |
|
H14 |
C6 |
H16 |
107.827 |
|
H15 |
C7 |
H17 |
107.827 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.