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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1239 |
0.7902 |
0.0000 |
|
0.0492 |
0.0000 |
1.3730 |
| C2 |
0.2219 |
0.2495 |
1.1228 |
|
0.0880 |
1.1228 |
0.3221 |
| C3 |
0.2219 |
0.2495 |
-1.1228 |
|
0.0880 |
-1.1228 |
0.3221 |
| C4 |
-1.1216 |
0.7835 |
0.6689 |
|
1.2684 |
0.6689 |
-0.5126 |
| C5 |
-1.1216 |
0.7835 |
-0.6689 |
|
1.2684 |
-0.6689 |
-0.5126 |
| C6 |
0.2219 |
-1.2702 |
0.7760 |
|
-1.1856 |
0.7760 |
-0.5069 |
| C7 |
0.2219 |
-1.2702 |
-0.7760 |
|
-1.1856 |
-0.7760 |
-0.5069 |
| H8 |
1.1942 |
1.8813 |
0.0000 |
|
0.9253 |
0.0000 |
2.0271 |
| H9 |
2.1290 |
0.3527 |
0.0000 |
|
-0.8658 |
0.0000 |
1.9767 |
| H10 |
0.5116 |
0.4776 |
2.1503 |
|
0.1212 |
2.1503 |
0.6893 |
| H11 |
0.5116 |
0.4776 |
-2.1503 |
|
0.1212 |
-2.1503 |
0.6893 |
| H12 |
-1.9575 |
0.9961 |
1.3263 |
|
1.9026 |
1.3263 |
-1.0972 |
| H13 |
-1.9575 |
0.9961 |
-1.3263 |
|
1.9026 |
-1.3263 |
-1.0972 |
| H14 |
1.1217 |
-1.7521 |
1.1723 |
|
-2.0803 |
1.1723 |
-0.0157 |
| H15 |
1.1217 |
-1.7521 |
-1.1723 |
|
-2.0803 |
-1.1723 |
-0.0157 |
| H16 |
-0.6426 |
-1.7854 |
1.2021 |
|
-1.1458 |
1.2021 |
-1.5125 |
| H17 |
-0.6426 |
-1.7854 |
-1.2021 |
|
-1.1458 |
-1.2021 |
-1.5125 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5384 |
1.5384 |
2.3430 |
2.3430 |
2.3793 |
2.3793 |
1.0933 |
1.0962 |
2.2575 |
2.2575 |
3.3610 |
3.3610 |
2.7996 |
2.7996 |
3.3465 |
3.3465 |
| C2 |
1.5384 |
| 2.2457 |
1.5153 |
2.3023 |
1.5588 |
2.4321 |
2.2066 |
2.2155 |
1.0916 |
3.2938 |
2.3127 |
3.3624 |
2.1950 |
3.1754 |
2.2123 |
3.2083 |
| C3 |
1.5384 |
2.2457 |
| 2.3023 |
1.5153 |
2.4321 |
1.5588 |
2.2066 |
2.2155 |
3.2938 |
1.0916 |
3.3624 |
2.3127 |
3.1754 |
2.1950 |
3.2083 |
2.2123 |
| C4 |
2.3430 |
1.5153 |
2.3023 |
|
1.3378 |
2.4564 |
2.8479 |
2.6486 |
3.3465 |
2.2260 |
3.2724 |
1.0845 |
2.1737 |
3.4226 |
3.8537 |
2.6669 |
3.2139 |
| C5 |
2.3430 |
2.3023 |
1.5153 |
1.3378 |
| 2.8479 |
2.4564 |
2.6486 |
3.3465 |
3.2724 |
2.2260 |
2.1737 |
1.0845 |
3.8537 |
3.4226 |
3.2139 |
2.6669 |
| C6 |
2.3793 |
1.5588 |
2.4321 |
2.4564 |
2.8479 |
|
1.5520 |
3.3882 |
2.6217 |
2.2422 |
3.4208 |
3.1920 |
3.7823 |
1.0949 |
2.1995 |
1.0928 |
2.2194 |
| C7 |
2.3793 |
2.4321 |
1.5588 |
2.8479 |
2.4564 |
1.5520 |
| 3.3882 |
2.6217 |
3.4208 |
2.2422 |
3.7823 |
3.1920 |
2.1995 |
1.0949 |
2.2194 |
1.0928 |
| H8 |
1.0933 |
2.2066 |
2.2066 |
2.6486 |
2.6486 |
3.3882 |
3.3882 |
| 1.7918 |
2.6570 |
2.6570 |
3.5321 |
3.5321 |
3.8185 |
3.8185 |
4.2736 |
4.2736 |
| H9 |
1.0962 |
2.2155 |
2.2155 |
3.3465 |
3.3465 |
2.6217 |
2.6217 |
1.7918 |
| 2.6935 |
2.6935 |
4.3442 |
4.3442 |
2.6113 |
2.6113 |
3.7011 |
3.7011 |
| H10 |
2.2575 |
1.0916 |
3.2938 |
2.2260 |
3.2724 |
2.2422 |
3.4208 |
2.6570 |
2.6935 |
| 4.3005 |
2.6541 |
4.2956 |
2.5100 |
4.0476 |
2.7115 |
4.2061 |
| H11 |
2.2575 |
3.2938 |
1.0916 |
3.2724 |
2.2260 |
3.4208 |
2.2422 |
2.6570 |
2.6935 |
4.3005 |
| 4.2956 |
2.6541 |
4.0476 |
2.5100 |
4.2061 |
2.7115 |
| H12 |
3.3610 |
2.3127 |
3.3624 |
1.0845 |
2.1737 |
3.1920 |
3.7823 |
3.5321 |
4.3442 |
2.6541 |
4.2956 |
| 2.6527 |
4.1301 |
4.8246 |
3.0791 |
3.9823 |
| H13 |
3.3610 |
3.3624 |
2.3127 |
2.1737 |
1.0845 |
3.7823 |
3.1920 |
3.5321 |
4.3442 |
4.2956 |
2.6541 |
2.6527 |
| 4.8246 |
4.1301 |
3.9823 |
3.0791 |
| H14 |
2.7996 |
2.1950 |
3.1754 |
3.4226 |
3.8537 |
1.0949 |
2.1995 |
3.8185 |
2.6113 |
2.5100 |
4.0476 |
4.1301 |
4.8246 |
| 2.3446 |
1.7649 |
2.9583 |
| H15 |
2.7996 |
3.1754 |
2.1950 |
3.8537 |
3.4226 |
2.1995 |
1.0949 |
3.8185 |
2.6113 |
4.0476 |
2.5100 |
4.8246 |
4.1301 |
2.3446 |
| 2.9583 |
1.7649 |
| H16 |
3.3465 |
2.2123 |
3.2083 |
2.6669 |
3.2139 |
1.0928 |
2.2194 |
4.2736 |
3.7011 |
2.7115 |
4.2061 |
3.0791 |
3.9823 |
1.7649 |
2.9583 |
| 2.4041 |
| H17 |
3.3465 |
3.2083 |
2.2123 |
3.2139 |
2.6669 |
2.2194 |
1.0928 |
4.2736 |
3.7011 |
4.2061 |
2.7115 |
3.9823 |
3.0791 |
2.9583 |
1.7649 |
2.4041 |
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Maximum atom distance is 4.8246Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.214 |
|
C1 |
C2 |
C6 |
100.387 |
|
C1 |
C3 |
C5 |
100.214 |
|
C1 |
C3 |
C7 |
100.387 |
|
C2 |
C1 |
C3 |
93.748 |
|
C2 |
C4 |
C5 |
107.431 |
|
C2 |
C6 |
C7 |
102.856 |
|
C3 |
C5 |
C4 |
107.431 |
|
C3 |
C7 |
C6 |
102.856 |
|
C4 |
C2 |
C6 |
106.077 |
|
C5 |
C3 |
C7 |
106.077 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.250 |
|
C1 |
C3 |
H11 |
117.250 |
|
C2 |
C1 |
H8 |
112.859 |
|
C2 |
C1 |
H9 |
113.410 |
|
C2 |
C4 |
H12 |
124.812 |
|
C2 |
C6 |
H14 |
110.395 |
|
C2 |
C6 |
H16 |
111.891 |
|
C3 |
C1 |
H8 |
112.859 |
|
C3 |
C1 |
H9 |
113.410 |
|
C3 |
C5 |
H13 |
124.812 |
|
C3 |
C7 |
H15 |
110.395 |
|
C3 |
C7 |
H17 |
111.891 |
|
C4 |
C2 |
H10 |
116.334 |
|
C4 |
C5 |
H13 |
127.314 |
|
C5 |
C3 |
H11 |
116.334 |
|
C5 |
C4 |
H12 |
127.314 |
|
C6 |
C2 |
H10 |
114.405 |
|
C6 |
C7 |
H15 |
111.220 |
|
C6 |
C7 |
H17 |
112.946 |
|
C7 |
C3 |
H11 |
114.405 |
|
C7 |
C6 |
H14 |
111.220 |
|
C7 |
C6 |
H16 |
112.946 |
|
H8 |
C1 |
H9 |
109.837 |
|
H14 |
C6 |
H16 |
107.549 |
|
H15 |
C7 |
H17 |
107.549 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.