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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
B3LYPultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1395 |
0.8064 |
0.0000 |
|
0.0463 |
0.0000 |
1.3952 |
| C2 |
0.2264 |
0.2565 |
1.1390 |
|
0.0895 |
1.1390 |
0.3302 |
| C3 |
0.2264 |
0.2565 |
-1.1390 |
|
0.0895 |
-1.1390 |
0.3302 |
| C4 |
-1.1378 |
0.7775 |
0.6705 |
|
1.2753 |
0.6705 |
-0.5223 |
| C5 |
-1.1378 |
0.7775 |
-0.6705 |
|
1.2753 |
-0.6705 |
-0.5223 |
| C6 |
0.2264 |
-1.2818 |
0.7871 |
|
-1.1949 |
0.7871 |
-0.5163 |
| C7 |
0.2264 |
-1.2818 |
-0.7871 |
|
-1.1949 |
-0.7871 |
-0.5163 |
| H8 |
1.1918 |
1.8979 |
0.0000 |
|
0.9289 |
0.0000 |
2.0395 |
| H9 |
2.1410 |
0.3632 |
0.0000 |
|
-0.8748 |
0.0000 |
1.9876 |
| H10 |
0.5114 |
0.4890 |
2.1643 |
|
0.1269 |
2.1643 |
0.6961 |
| H11 |
0.5114 |
0.4890 |
-2.1643 |
|
0.1269 |
-2.1643 |
0.6961 |
| H12 |
-1.9687 |
0.9946 |
1.3285 |
|
1.9138 |
1.3285 |
-1.0965 |
| H13 |
-1.9687 |
0.9946 |
-1.3285 |
|
1.9138 |
-1.3285 |
-1.0965 |
| H14 |
1.1310 |
-1.7604 |
1.1768 |
|
-2.0922 |
1.1768 |
-0.0243 |
| H15 |
1.1310 |
-1.7604 |
-1.1768 |
|
-2.0922 |
-1.1768 |
-0.0243 |
| H16 |
-0.6487 |
-1.7855 |
1.2041 |
|
-1.1339 |
1.2041 |
-1.5242 |
| H17 |
-0.6487 |
-1.7855 |
-1.2041 |
|
-1.1339 |
-1.2041 |
-1.5242 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5600 |
1.5600 |
2.3742 |
2.3742 |
2.4112 |
2.4112 |
1.0928 |
1.0951 |
2.2758 |
2.2758 |
3.3855 |
3.3855 |
2.8236 |
2.8236 |
3.3713 |
3.3713 |
| C2 |
1.5600 |
| 2.2781 |
1.5337 |
2.3253 |
1.5780 |
2.4650 |
2.2190 |
2.2303 |
1.0892 |
3.3237 |
2.3237 |
3.3841 |
2.2107 |
3.2014 |
2.2225 |
3.2289 |
| C3 |
1.5600 |
2.2781 |
| 2.3253 |
1.5337 |
2.4650 |
1.5780 |
2.2190 |
2.2303 |
3.3237 |
1.0892 |
3.3841 |
2.3237 |
3.2014 |
2.2107 |
3.2289 |
2.2225 |
| C4 |
2.3742 |
1.5337 |
2.3253 |
|
1.3409 |
2.4729 |
2.8681 |
2.6706 |
3.3722 |
2.2438 |
3.2923 |
1.0819 |
2.1756 |
3.4416 |
3.8730 |
2.6632 |
3.2128 |
| C5 |
2.3742 |
2.3253 |
1.5337 |
1.3409 |
| 2.8681 |
2.4729 |
2.6706 |
3.3722 |
3.2923 |
2.2438 |
2.1756 |
1.0819 |
3.8730 |
3.4416 |
3.2128 |
2.6632 |
| C6 |
2.4112 |
1.5780 |
2.4650 |
2.4729 |
2.8681 |
|
1.5741 |
3.4150 |
2.6441 |
2.2613 |
3.4536 |
3.2084 |
3.8048 |
1.0950 |
2.2145 |
1.0924 |
2.2325 |
| C7 |
2.4112 |
2.4650 |
1.5780 |
2.8681 |
2.4729 |
1.5741 |
| 3.4150 |
2.6441 |
3.4536 |
2.2613 |
3.8048 |
3.2084 |
2.2145 |
1.0950 |
2.2325 |
1.0924 |
| H8 |
1.0928 |
2.2190 |
2.2190 |
2.6706 |
2.6706 |
3.4150 |
3.4150 |
| 1.8045 |
2.6706 |
2.6706 |
3.5454 |
3.5454 |
3.8434 |
3.8434 |
4.2901 |
4.2901 |
| H9 |
1.0951 |
2.2303 |
2.2303 |
3.3722 |
3.3722 |
2.6441 |
2.6441 |
1.8045 |
| 2.7121 |
2.7121 |
4.3650 |
4.3650 |
2.6295 |
2.6295 |
3.7214 |
3.7214 |
| H10 |
2.2758 |
1.0892 |
3.3237 |
2.2438 |
3.2923 |
2.2613 |
3.4536 |
2.6706 |
2.7121 |
| 4.3286 |
2.6655 |
4.3135 |
2.5335 |
4.0750 |
2.7278 |
4.2267 |
| H11 |
2.2758 |
3.3237 |
1.0892 |
3.2923 |
2.2438 |
3.4536 |
2.2613 |
2.6706 |
2.7121 |
4.3286 |
| 4.3135 |
2.6655 |
4.0750 |
2.5335 |
4.2267 |
2.7278 |
| H12 |
3.3855 |
2.3237 |
3.3841 |
1.0819 |
2.1756 |
3.2084 |
3.8048 |
3.5454 |
4.3650 |
2.6655 |
4.3135 |
| 2.6570 |
4.1498 |
4.8450 |
3.0801 |
3.9856 |
| H13 |
3.3855 |
3.3841 |
2.3237 |
2.1756 |
1.0819 |
3.8048 |
3.2084 |
3.5454 |
4.3650 |
4.3135 |
2.6655 |
2.6570 |
| 4.8450 |
4.1498 |
3.9856 |
3.0801 |
| H14 |
2.8236 |
2.2107 |
3.2014 |
3.4416 |
3.8730 |
1.0950 |
2.2145 |
3.8434 |
2.6295 |
2.5335 |
4.0750 |
4.1498 |
4.8450 |
| 2.3535 |
1.7801 |
2.9726 |
| H15 |
2.8236 |
3.2014 |
2.2107 |
3.8730 |
3.4416 |
2.2145 |
1.0950 |
3.8434 |
2.6295 |
4.0750 |
2.5335 |
4.8450 |
4.1498 |
2.3535 |
| 2.9726 |
1.7801 |
| H16 |
3.3713 |
2.2225 |
3.2289 |
2.6632 |
3.2128 |
1.0924 |
2.2325 |
4.2901 |
3.7214 |
2.7278 |
4.2267 |
3.0801 |
3.9856 |
1.7801 |
2.9726 |
| 2.4082 |
| H17 |
3.3713 |
3.2289 |
2.2225 |
3.2128 |
2.6632 |
2.2325 |
1.0924 |
4.2901 |
3.7214 |
4.2267 |
2.7278 |
3.9856 |
3.0801 |
2.9726 |
1.7801 |
2.4082 |
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Maximum atom distance is 4.8450Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.243 |
|
C1 |
C2 |
C6 |
100.415 |
|
C1 |
C3 |
C5 |
100.243 |
|
C1 |
C3 |
C7 |
100.415 |
|
C2 |
C1 |
C3 |
93.800 |
|
C2 |
C4 |
C5 |
107.790 |
|
C2 |
C6 |
C7 |
102.888 |
|
C3 |
C5 |
C4 |
107.790 |
|
C3 |
C7 |
C6 |
102.888 |
|
C4 |
C2 |
C6 |
105.248 |
|
C5 |
C3 |
C7 |
105.248 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.315 |
|
C1 |
C3 |
H11 |
117.315 |
|
C2 |
C1 |
H8 |
112.342 |
|
C2 |
C1 |
H9 |
113.117 |
|
C2 |
C4 |
H12 |
124.435 |
|
C2 |
C6 |
H14 |
110.280 |
|
C2 |
C6 |
H16 |
111.364 |
|
C3 |
C1 |
H8 |
112.342 |
|
C3 |
C1 |
H9 |
113.117 |
|
C3 |
C5 |
H13 |
124.435 |
|
C3 |
C7 |
H15 |
110.280 |
|
C3 |
C7 |
H17 |
111.364 |
|
C4 |
C2 |
H10 |
116.601 |
|
C4 |
C5 |
H13 |
127.462 |
|
C5 |
C3 |
H11 |
116.601 |
|
C5 |
C4 |
H12 |
127.462 |
|
C6 |
C2 |
H10 |
114.712 |
|
C6 |
C7 |
H15 |
110.847 |
|
C6 |
C7 |
H17 |
112.440 |
|
C7 |
C3 |
H11 |
114.712 |
|
C7 |
C6 |
H14 |
110.847 |
|
C7 |
C6 |
H16 |
112.440 |
|
H8 |
C1 |
H9 |
111.126 |
|
H14 |
C6 |
H16 |
108.930 |
|
H15 |
C7 |
H17 |
108.930 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.