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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
B3PW91/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1344 |
0.7941 |
0.0000 |
|
0.0510 |
0.0000 |
1.3838 |
C2 |
0.2221 |
0.2500 |
1.1310 |
|
0.0893 |
1.1310 |
0.3223 |
C3 |
0.2221 |
0.2500 |
-1.1310 |
|
0.0893 |
-1.1310 |
0.3223 |
C4 |
-1.1283 |
0.7906 |
0.6730 |
|
1.2765 |
0.6730 |
-0.5183 |
C5 |
-1.1283 |
0.7906 |
-0.6730 |
|
1.2765 |
-0.6730 |
-0.5183 |
C6 |
0.2221 |
-1.2810 |
0.7803 |
|
-1.1963 |
0.7803 |
-0.5090 |
C7 |
0.2221 |
-1.2810 |
-0.7803 |
|
-1.1963 |
-0.7803 |
-0.5090 |
H8 |
1.2031 |
1.8862 |
0.0000 |
|
0.9307 |
0.0000 |
2.0344 |
H9 |
2.1389 |
0.3541 |
0.0000 |
|
-0.8640 |
0.0000 |
1.9885 |
H10 |
0.5108 |
0.4765 |
2.1591 |
|
0.1228 |
2.1591 |
0.6876 |
H11 |
0.5108 |
0.4765 |
-2.1591 |
|
0.1228 |
-2.1591 |
0.6876 |
H12 |
-1.9567 |
1.0198 |
1.3338 |
|
1.9187 |
1.3338 |
-1.0894 |
H13 |
-1.9567 |
1.0198 |
-1.3338 |
|
1.9187 |
-1.3338 |
-1.0894 |
H14 |
1.1230 |
-1.7632 |
1.1786 |
|
-2.0904 |
1.1786 |
-0.0143 |
H15 |
1.1230 |
-1.7632 |
-1.1786 |
|
-2.0904 |
-1.1786 |
-0.0143 |
H16 |
-0.6471 |
-1.7929 |
1.2044 |
|
-1.1543 |
1.2044 |
-1.5169 |
H17 |
-0.6471 |
-1.7929 |
-1.2044 |
|
-1.1543 |
-1.2044 |
-1.5169 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 |
|
1.5516 |
1.5516 |
2.3607 |
2.3607 |
2.3974 |
2.3974 |
1.0942 |
1.0967 |
2.2696 |
2.2696 |
3.3741 |
3.3741 |
2.8159 |
2.8159 |
3.3641 |
3.3641 |
C2 |
1.5516 |
| 2.2620 |
1.5250 |
2.3174 |
1.5706 |
2.4489 |
2.2178 |
2.2281 |
1.0916 |
3.3104 |
2.3197 |
3.3786 |
2.2061 |
3.1935 |
2.2213 |
3.2223 |
C3 |
1.5516 |
2.2620 |
| 2.3174 |
1.5250 |
2.4489 |
1.5706 |
2.2178 |
2.2281 |
3.3104 |
1.0916 |
3.3786 |
2.3197 |
3.1935 |
2.2061 |
3.2223 |
2.2213 |
C4 |
2.3607 |
1.5250 |
2.3174 |
|
1.3461 |
2.4752 |
2.8683 |
2.6625 |
3.3643 |
2.2346 |
3.2872 |
1.0841 |
2.1832 |
3.4417 |
3.8754 |
2.6811 |
3.2297 |
C5 |
2.3607 |
2.3174 |
1.5250 |
1.3461 |
| 2.8683 |
2.4752 |
2.6625 |
3.3643 |
3.2872 |
2.2346 |
2.1832 |
1.0841 |
3.8754 |
3.4417 |
3.2297 |
2.6811 |
C6 |
2.3974 |
1.5706 |
2.4489 |
2.4752 |
2.8683 |
|
1.5607 |
3.4062 |
2.6375 |
2.2523 |
3.4369 |
3.2167 |
3.8092 |
1.0967 |
2.2094 |
1.0943 |
2.2264 |
C7 |
2.3974 |
2.4489 |
1.5706 |
2.8683 |
2.4752 |
1.5607 |
| 3.4062 |
2.6375 |
3.4369 |
2.2523 |
3.8092 |
3.2167 |
2.2094 |
1.0967 |
2.2264 |
1.0943 |
H8 |
1.0942 |
2.2178 |
2.2178 |
2.6625 |
2.6625 |
3.4062 |
3.4062 |
| 1.7953 |
2.6699 |
2.6699 |
3.5375 |
3.5375 |
3.8358 |
3.8358 |
4.2907 |
4.2907 |
H9 |
1.0967 |
2.2281 |
2.2281 |
3.3643 |
3.3643 |
2.6375 |
2.6375 |
1.7953 |
| 2.7069 |
2.7069 |
4.3585 |
4.3585 |
2.6276 |
2.6276 |
3.7179 |
3.7179 |
H10 |
2.2696 |
1.0916 |
3.3104 |
2.2346 |
3.2872 |
2.2523 |
3.4369 |
2.6699 |
2.7069 |
| 4.3181 |
2.6579 |
4.3109 |
2.5203 |
4.0658 |
2.7207 |
4.2195 |
H11 |
2.2696 |
3.3104 |
1.0916 |
3.2872 |
2.2346 |
3.4369 |
2.2523 |
2.6699 |
2.7069 |
4.3181 |
| 4.3109 |
2.6579 |
4.0658 |
2.5203 |
4.2195 |
2.7207 |
H12 |
3.3741 |
2.3197 |
3.3786 |
1.0841 |
2.1832 |
3.2167 |
3.8092 |
3.5375 |
4.3585 |
2.6579 |
4.3109 |
| 2.6676 |
4.1537 |
4.8520 |
3.1053 |
4.0086 |
H13 |
3.3741 |
3.3786 |
2.3197 |
2.1832 |
1.0841 |
3.8092 |
3.2167 |
3.5375 |
4.3585 |
4.3109 |
2.6579 |
2.6676 |
| 4.8520 |
4.1537 |
4.0086 |
3.1053 |
H14 |
2.8159 |
2.2061 |
3.1935 |
3.4417 |
3.8754 |
1.0967 |
2.2094 |
3.8358 |
2.6276 |
2.5203 |
4.0658 |
4.1537 |
4.8520 |
| 2.3572 |
1.7706 |
2.9687 |
H15 |
2.8159 |
3.1935 |
2.2061 |
3.8754 |
3.4417 |
2.2094 |
1.0967 |
3.8358 |
2.6276 |
4.0658 |
2.5203 |
4.8520 |
4.1537 |
2.3572 |
| 2.9687 |
1.7706 |
H16 |
3.3641 |
2.2213 |
3.2223 |
2.6811 |
3.2297 |
1.0943 |
2.2264 |
4.2907 |
3.7179 |
2.7207 |
4.2195 |
3.1053 |
4.0086 |
1.7706 |
2.9687 |
| 2.4089 |
H17 |
3.3641 |
3.2223 |
2.2213 |
3.2297 |
2.6811 |
2.2264 |
1.0943 |
4.2907 |
3.7179 |
4.2195 |
2.7207 |
4.0086 |
3.1053 |
2.9687 |
1.7706 |
2.4089 |
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Maximum atom distance is 4.8520Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
100.220 |
|
C1 |
C2 |
C6 |
100.317 |
C1 |
C3 |
C5 |
100.220 |
|
C1 |
C3 |
C7 |
100.317 |
C2 |
C1 |
C3 |
93.591 |
|
C2 |
C4 |
C5 |
107.476 |
C2 |
C6 |
C7 |
102.901 |
|
C3 |
C5 |
C4 |
107.476 |
C3 |
C7 |
C6 |
102.901 |
|
C4 |
C2 |
C6 |
106.170 |
C5 |
C3 |
C7 |
106.170 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
117.275 |
|
C1 |
C3 |
H11 |
117.275 |
C2 |
C1 |
H8 |
112.764 |
|
C2 |
C1 |
H9 |
113.443 |
C2 |
C4 |
H12 |
124.648 |
|
C2 |
C6 |
H14 |
110.335 |
C2 |
C6 |
H16 |
111.682 |
|
C3 |
C1 |
H8 |
112.764 |
C3 |
C1 |
H9 |
113.443 |
|
C3 |
C5 |
H13 |
124.648 |
C3 |
C7 |
H15 |
110.335 |
|
C3 |
C7 |
H17 |
111.682 |
C4 |
C2 |
H10 |
116.325 |
|
C4 |
C5 |
H13 |
127.553 |
C5 |
C3 |
H11 |
116.325 |
|
C5 |
C4 |
H12 |
127.553 |
C6 |
C2 |
H10 |
114.363 |
|
C6 |
C7 |
H15 |
111.295 |
C6 |
C7 |
H17 |
112.803 |
|
C7 |
C3 |
H11 |
114.363 |
C7 |
C6 |
H14 |
111.295 |
|
C7 |
C6 |
H16 |
112.803 |
H8 |
C1 |
H9 |
110.054 |
|
H14 |
C6 |
H16 |
107.823 |
H15 |
C7 |
H17 |
107.823 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.