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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
mPW1PW91/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1227 |
0.7897 |
0.0000 |
|
0.0479 |
0.0000 |
1.3717 |
| C2 |
0.2218 |
0.2497 |
1.1213 |
|
0.0879 |
1.1213 |
0.3223 |
| C3 |
0.2218 |
0.2497 |
-1.1213 |
|
0.0879 |
-1.1213 |
0.3223 |
| C4 |
-1.1200 |
0.7801 |
0.6666 |
|
1.2653 |
0.6666 |
-0.5117 |
| C5 |
-1.1200 |
0.7801 |
-0.6666 |
|
1.2653 |
-0.6666 |
-0.5117 |
| C6 |
0.2218 |
-1.2676 |
0.7747 |
|
-1.1828 |
0.7747 |
-0.5069 |
| C7 |
0.2218 |
-1.2676 |
-0.7747 |
|
-1.1828 |
-0.7747 |
-0.5069 |
| H8 |
1.1927 |
1.8777 |
0.0000 |
|
0.9208 |
0.0000 |
2.0249 |
| H9 |
2.1235 |
0.3508 |
0.0000 |
|
-0.8666 |
0.0000 |
1.9701 |
| H10 |
0.5081 |
0.4778 |
2.1462 |
|
0.1225 |
2.1462 |
0.6866 |
| H11 |
0.5081 |
0.4778 |
-2.1462 |
|
0.1225 |
-2.1462 |
0.6866 |
| H12 |
-1.9550 |
0.9932 |
1.3208 |
|
1.9001 |
1.3208 |
-1.0946 |
| H13 |
-1.9550 |
0.9932 |
-1.3208 |
|
1.9001 |
-1.3208 |
-1.0946 |
| H14 |
1.1196 |
-1.7472 |
1.1697 |
|
-2.0751 |
1.1697 |
-0.0171 |
| H15 |
1.1196 |
-1.7472 |
-1.1697 |
|
-2.0751 |
-1.1697 |
-0.0171 |
| H16 |
-0.6408 |
-1.7806 |
1.1994 |
|
-1.1410 |
1.1994 |
-1.5097 |
| H17 |
-0.6408 |
-1.7806 |
-1.1994 |
|
-1.1410 |
-1.1994 |
-1.5097 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5363 |
1.5363 |
2.3397 |
2.3397 |
2.3757 |
2.3757 |
1.0903 |
1.0928 |
2.2541 |
2.2541 |
3.3553 |
3.3553 |
2.7936 |
2.7936 |
3.3398 |
3.3398 |
| C2 |
1.5363 |
| 2.2425 |
1.5128 |
2.2974 |
1.5564 |
2.4284 |
2.2023 |
2.2099 |
1.0883 |
3.2879 |
2.3090 |
3.3549 |
2.1900 |
3.1690 |
2.2073 |
3.2018 |
| C3 |
1.5363 |
2.2425 |
| 2.2974 |
1.5128 |
2.4284 |
1.5564 |
2.2023 |
2.2099 |
3.2879 |
1.0883 |
3.3549 |
2.3090 |
3.1690 |
2.1900 |
3.2018 |
2.2073 |
| C4 |
2.3397 |
1.5128 |
2.2974 |
|
1.3331 |
2.4506 |
2.8409 |
2.6453 |
3.3390 |
2.2207 |
3.2640 |
1.0820 |
2.1661 |
3.4141 |
3.8438 |
2.6590 |
3.2044 |
| C5 |
2.3397 |
2.2974 |
1.5128 |
1.3331 |
| 2.8409 |
2.4506 |
2.6453 |
3.3390 |
3.2640 |
2.2207 |
2.1661 |
1.0820 |
3.8438 |
3.4141 |
3.2044 |
2.6590 |
| C6 |
2.3757 |
1.5564 |
2.4284 |
2.4506 |
2.8409 |
|
1.5495 |
3.3817 |
2.6145 |
2.2382 |
3.4147 |
3.1856 |
3.7737 |
1.0918 |
2.1947 |
1.0898 |
2.2146 |
| C7 |
2.3757 |
2.4284 |
1.5564 |
2.8409 |
2.4506 |
1.5495 |
| 3.3817 |
2.6145 |
3.4147 |
2.2382 |
3.7737 |
3.1856 |
2.1947 |
1.0918 |
2.2146 |
1.0898 |
| H8 |
1.0903 |
2.2023 |
2.2023 |
2.6453 |
2.6453 |
3.3817 |
3.3817 |
| 1.7882 |
2.6523 |
2.6523 |
3.5263 |
3.5263 |
3.8097 |
3.8097 |
4.2642 |
4.2642 |
| H9 |
1.0928 |
2.2099 |
2.2099 |
3.3390 |
3.3390 |
2.6145 |
2.6145 |
1.7882 |
| 2.6892 |
2.6892 |
4.3349 |
4.3349 |
2.6034 |
2.6034 |
3.6909 |
3.6909 |
| H10 |
2.2541 |
1.0883 |
3.2879 |
2.2207 |
3.2640 |
2.2382 |
3.4147 |
2.6523 |
2.6892 |
| 4.2924 |
2.6484 |
4.2840 |
2.5056 |
4.0398 |
2.7049 |
4.1968 |
| H11 |
2.2541 |
3.2879 |
1.0883 |
3.2640 |
2.2207 |
3.4147 |
2.2382 |
2.6523 |
2.6892 |
4.2924 |
| 4.2840 |
2.6484 |
4.0398 |
2.5056 |
4.1968 |
2.7049 |
| H12 |
3.3553 |
2.3090 |
3.3549 |
1.0820 |
2.1661 |
3.1856 |
3.7737 |
3.5263 |
4.3349 |
2.6484 |
4.2840 |
| 2.6415 |
4.1214 |
4.8131 |
3.0717 |
3.9714 |
| H13 |
3.3553 |
3.3549 |
2.3090 |
2.1661 |
1.0820 |
3.7737 |
3.1856 |
3.5263 |
4.3349 |
4.2840 |
2.6484 |
2.6415 |
| 4.8131 |
4.1214 |
3.9714 |
3.0717 |
| H14 |
2.7936 |
2.1900 |
3.1690 |
3.4141 |
3.8438 |
1.0918 |
2.1947 |
3.8097 |
2.6034 |
2.5056 |
4.0398 |
4.1214 |
4.8131 |
| 2.3395 |
1.7610 |
2.9518 |
| H15 |
2.7936 |
3.1690 |
2.1900 |
3.8438 |
3.4141 |
2.1947 |
1.0918 |
3.8097 |
2.6034 |
4.0398 |
2.5056 |
4.8131 |
4.1214 |
2.3395 |
| 2.9518 |
1.7610 |
| H16 |
3.3398 |
2.2073 |
3.2018 |
2.6590 |
3.2044 |
1.0898 |
2.2146 |
4.2642 |
3.6909 |
2.7049 |
4.1968 |
3.0717 |
3.9714 |
1.7610 |
2.9518 |
| 2.3988 |
| H17 |
3.3398 |
3.2018 |
2.2073 |
3.2044 |
2.6590 |
2.2146 |
1.0898 |
4.2642 |
3.6909 |
4.1968 |
2.7049 |
3.9714 |
3.0717 |
2.9518 |
1.7610 |
2.3988 |
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Maximum atom distance is 4.8131Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.224 |
|
C1 |
C2 |
C6 |
100.377 |
|
C1 |
C3 |
C5 |
100.224 |
|
C1 |
C3 |
C7 |
100.377 |
|
C2 |
C1 |
C3 |
93.746 |
|
C2 |
C4 |
C5 |
107.492 |
|
C2 |
C6 |
C7 |
102.865 |
|
C3 |
C5 |
C4 |
107.492 |
|
C3 |
C7 |
C6 |
102.865 |
|
C4 |
C2 |
C6 |
105.954 |
|
C5 |
C3 |
C7 |
105.954 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.351 |
|
C1 |
C3 |
H11 |
117.351 |
|
C2 |
C1 |
H8 |
112.855 |
|
C2 |
C1 |
H9 |
113.319 |
|
C2 |
C4 |
H12 |
124.879 |
|
C2 |
C6 |
H14 |
110.347 |
|
C2 |
C6 |
H16 |
111.846 |
|
C3 |
C1 |
H8 |
112.855 |
|
C3 |
C1 |
H9 |
113.319 |
|
C3 |
C5 |
H13 |
124.879 |
|
C3 |
C7 |
H15 |
110.347 |
|
C3 |
C7 |
H17 |
111.846 |
|
C4 |
C2 |
H10 |
116.288 |
|
C4 |
C5 |
H13 |
127.203 |
|
C5 |
C3 |
H11 |
116.288 |
|
C5 |
C4 |
H12 |
127.203 |
|
C6 |
C2 |
H10 |
114.457 |
|
C6 |
C7 |
H15 |
111.211 |
|
C6 |
C7 |
H17 |
112.935 |
|
C7 |
C3 |
H11 |
114.457 |
|
C7 |
C6 |
H14 |
111.211 |
|
C7 |
C6 |
H16 |
112.935 |
|
H8 |
C1 |
H9 |
109.995 |
|
H14 |
C6 |
H16 |
107.645 |
|
H15 |
C7 |
H17 |
107.645 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.