|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBEultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1301 |
0.7965 |
0.0000 |
|
0.6171 |
0.9467 |
0.7965 |
| C2 |
0.2231 |
0.2533 |
1.1291 |
|
1.0676 |
-0.4297 |
0.2533 |
| C3 |
0.2231 |
0.2533 |
-1.1291 |
|
-0.8240 |
0.8035 |
0.2533 |
| C4 |
-1.1267 |
0.7835 |
0.6729 |
|
-0.0516 |
-1.3113 |
0.7835 |
| C5 |
-1.1267 |
0.7835 |
-0.6729 |
|
-1.1789 |
-0.5764 |
0.7835 |
| C6 |
0.2231 |
-1.2759 |
0.7796 |
|
0.7749 |
-0.2389 |
-1.2759 |
| C7 |
0.2231 |
-1.2759 |
-0.7796 |
|
-0.5313 |
0.6126 |
-1.2759 |
| H8 |
1.1990 |
1.8934 |
0.0000 |
|
0.6548 |
1.0044 |
1.8934 |
| H9 |
2.1393 |
0.3549 |
0.0000 |
|
1.1683 |
1.7921 |
0.3549 |
| H10 |
0.5125 |
0.4819 |
2.1623 |
|
2.0913 |
-0.7516 |
0.4819 |
| H11 |
0.5125 |
0.4819 |
-2.1623 |
|
-1.5315 |
1.6102 |
0.4819 |
| H12 |
-1.9702 |
0.9885 |
1.3332 |
|
0.0409 |
-2.3785 |
0.9885 |
| H13 |
-1.9702 |
0.9885 |
-1.3332 |
|
-2.1927 |
-0.9224 |
0.9885 |
| H14 |
1.1284 |
-1.7583 |
1.1784 |
|
1.6034 |
0.3018 |
-1.7583 |
| H15 |
1.1284 |
-1.7583 |
-1.1784 |
|
-0.3709 |
1.5888 |
-1.7583 |
| H16 |
-0.6469 |
-1.7916 |
1.2087 |
|
0.6592 |
-1.2019 |
-1.7916 |
| H17 |
-0.6469 |
-1.7916 |
-1.2087 |
|
-1.3658 |
0.1182 |
-1.7916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5468 |
1.5468 |
2.3549 |
2.3549 |
2.3927 |
2.3927 |
1.0991 |
1.1016 |
2.2707 |
2.2707 |
3.3802 |
3.3802 |
2.8134 |
2.8134 |
3.3640 |
3.3640 |
| C2 |
1.5468 |
| 2.2581 |
1.5202 |
2.3130 |
1.5686 |
2.4457 |
2.2175 |
2.2264 |
1.0971 |
3.3120 |
2.3222 |
3.3784 |
2.2065 |
3.1922 |
2.2237 |
3.2254 |
| C3 |
1.5468 |
2.2581 |
| 2.3130 |
1.5202 |
2.4457 |
1.5686 |
2.2175 |
2.2264 |
3.3120 |
1.0971 |
3.3784 |
2.3222 |
3.1922 |
2.2065 |
3.2254 |
2.2237 |
| C4 |
2.3549 |
1.5202 |
2.3130 |
|
1.3457 |
2.4646 |
2.8588 |
2.6633 |
3.3620 |
2.2352 |
3.2888 |
1.0907 |
2.1858 |
3.4354 |
3.8695 |
2.6736 |
3.2251 |
| C5 |
2.3549 |
2.3130 |
1.5202 |
1.3457 |
| 2.8588 |
2.4646 |
2.6633 |
3.3620 |
3.2888 |
2.2352 |
2.1858 |
1.0907 |
3.8695 |
3.4354 |
3.2251 |
2.6736 |
| C6 |
2.3927 |
1.5686 |
2.4457 |
2.4646 |
2.8588 |
|
1.5592 |
3.4065 |
2.6342 |
2.2551 |
3.4392 |
3.2007 |
3.7949 |
1.1006 |
2.2104 |
1.0985 |
2.2307 |
| C7 |
2.3927 |
2.4457 |
1.5686 |
2.8588 |
2.4646 |
1.5592 |
| 3.4065 |
2.6342 |
3.4392 |
2.2551 |
3.7949 |
3.2007 |
2.2104 |
1.1006 |
2.2307 |
1.0985 |
| H8 |
1.0991 |
2.2175 |
2.2175 |
2.6633 |
2.6633 |
3.4065 |
3.4065 |
| 1.8031 |
2.6720 |
2.6720 |
3.5553 |
3.5553 |
3.8377 |
3.8377 |
4.2950 |
4.2950 |
| H9 |
1.1016 |
2.2264 |
2.2264 |
3.3620 |
3.3620 |
2.6342 |
2.6342 |
1.8031 |
| 2.7089 |
2.7089 |
4.3665 |
4.3665 |
2.6222 |
2.6222 |
3.7190 |
3.7190 |
| H10 |
2.2707 |
1.0971 |
3.3120 |
2.2352 |
3.2888 |
2.2551 |
3.4392 |
2.6720 |
2.7089 |
| 4.3247 |
2.6660 |
4.3173 |
2.5231 |
4.0691 |
2.7243 |
4.2280 |
| H11 |
2.2707 |
3.3120 |
1.0971 |
3.2888 |
2.2352 |
3.4392 |
2.2551 |
2.6720 |
2.7089 |
4.3247 |
| 4.3173 |
2.6660 |
4.0691 |
2.5231 |
4.2280 |
2.7243 |
| H12 |
3.3802 |
2.3222 |
3.3784 |
1.0907 |
2.1858 |
3.2007 |
3.7949 |
3.5553 |
4.3665 |
2.6660 |
4.3173 |
| 2.6663 |
4.1437 |
4.8429 |
3.0815 |
3.9926 |
| H13 |
3.3802 |
3.3784 |
2.3222 |
2.1858 |
1.0907 |
3.7949 |
3.2007 |
3.5553 |
4.3665 |
4.3173 |
2.6660 |
2.6663 |
| 4.8429 |
4.1437 |
3.9926 |
3.0815 |
| H14 |
2.8134 |
2.2065 |
3.1922 |
3.4354 |
3.8695 |
1.1006 |
2.2104 |
3.8377 |
2.6222 |
2.5231 |
4.0691 |
4.1437 |
4.8429 |
| 2.3567 |
1.7759 |
2.9750 |
| H15 |
2.8134 |
3.1922 |
2.2065 |
3.8695 |
3.4354 |
2.2104 |
1.1006 |
3.8377 |
2.6222 |
4.0691 |
2.5231 |
4.8429 |
4.1437 |
2.3567 |
| 2.9750 |
1.7759 |
| H16 |
3.3640 |
2.2237 |
3.2254 |
2.6736 |
3.2251 |
1.0985 |
2.2307 |
4.2950 |
3.7190 |
2.7243 |
4.2280 |
3.0815 |
3.9926 |
1.7759 |
2.9750 |
| 2.4173 |
| H17 |
3.3640 |
3.2254 |
2.2237 |
3.2251 |
2.6736 |
2.2307 |
1.0985 |
4.2950 |
3.7190 |
4.2280 |
2.7243 |
3.9926 |
3.0815 |
2.9750 |
1.7759 |
2.4173 |
|
Maximum atom distance is 4.8429Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.317 |
|
C1 |
C2 |
C6 |
100.353 |
|
C1 |
C3 |
C5 |
100.317 |
|
C1 |
C3 |
C7 |
100.353 |
|
C2 |
C1 |
C3 |
93.765 |
|
C2 |
C4 |
C5 |
107.463 |
|
C2 |
C6 |
C7 |
102.873 |
|
C3 |
C5 |
C4 |
107.463 |
|
C3 |
C7 |
C6 |
102.873 |
|
C4 |
C2 |
C6 |
105.852 |
|
C5 |
C3 |
C7 |
105.852 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.364 |
|
C1 |
C3 |
H11 |
117.364 |
|
C2 |
C1 |
H8 |
112.785 |
|
C2 |
C1 |
H9 |
113.355 |
|
C2 |
C4 |
H12 |
124.789 |
|
C2 |
C6 |
H14 |
110.278 |
|
C2 |
C6 |
H16 |
111.754 |
|
C3 |
C1 |
H8 |
112.785 |
|
C3 |
C1 |
H9 |
113.355 |
|
C3 |
C5 |
H13 |
124.789 |
|
C3 |
C7 |
H15 |
110.278 |
|
C3 |
C7 |
H17 |
111.754 |
|
C4 |
C2 |
H10 |
116.372 |
|
C4 |
C5 |
H13 |
127.258 |
|
C5 |
C3 |
H11 |
116.372 |
|
C5 |
C4 |
H12 |
127.258 |
|
C6 |
C2 |
H10 |
114.387 |
|
C6 |
C7 |
H15 |
111.241 |
|
C6 |
C7 |
H17 |
112.990 |
|
C7 |
C3 |
H11 |
114.387 |
|
C7 |
C6 |
H14 |
111.241 |
|
C7 |
C6 |
H16 |
112.990 |
|
H8 |
C1 |
H9 |
110.035 |
|
H14 |
C6 |
H16 |
107.707 |
|
H15 |
C7 |
H17 |
107.707 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.