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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
PBEPBEultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1322 |
0.7966 |
0.0000 |
|
0.0518 |
0.0000 |
1.3834 |
| C2 |
0.2231 |
0.2531 |
1.1315 |
|
0.0908 |
1.1315 |
0.3249 |
| C3 |
0.2231 |
0.2531 |
-1.1315 |
|
0.0908 |
-1.1315 |
0.3249 |
| C4 |
-1.1285 |
0.7880 |
0.6766 |
|
1.2753 |
0.6766 |
-0.5176 |
| C5 |
-1.1285 |
0.7880 |
-0.6766 |
|
1.2753 |
-0.6766 |
-0.5176 |
| C6 |
0.2231 |
-1.2797 |
0.7813 |
|
-1.1949 |
0.7813 |
-0.5096 |
| C7 |
0.2231 |
-1.2797 |
-0.7813 |
|
-1.1949 |
-0.7813 |
-0.5096 |
| H8 |
1.2020 |
1.8968 |
0.0000 |
|
0.9367 |
0.0000 |
2.0409 |
| H9 |
2.1450 |
0.3545 |
0.0000 |
|
-0.8704 |
0.0000 |
1.9922 |
| H10 |
0.5154 |
0.4813 |
2.1677 |
|
0.1231 |
2.1677 |
0.6943 |
| H11 |
0.5154 |
0.4813 |
-2.1677 |
|
0.1231 |
-2.1677 |
0.6943 |
| H12 |
-1.9737 |
0.9960 |
1.3386 |
|
1.9100 |
1.3386 |
-1.1133 |
| H13 |
-1.9737 |
0.9960 |
-1.3386 |
|
1.9100 |
-1.3386 |
-1.1133 |
| H14 |
1.1314 |
-1.7627 |
1.1819 |
|
-2.0945 |
1.1819 |
-0.0107 |
| H15 |
1.1314 |
-1.7627 |
-1.1819 |
|
-2.0945 |
-1.1819 |
-0.0107 |
| H16 |
-0.6488 |
-1.7979 |
1.2120 |
|
-1.1548 |
1.2120 |
-1.5230 |
| H17 |
-0.6488 |
-1.7979 |
-1.2120 |
|
-1.1548 |
-1.2120 |
-1.5230 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5499 |
1.5499 |
2.3598 |
2.3598 |
2.3976 |
2.3976 |
1.1024 |
1.1051 |
2.2757 |
2.2757 |
3.3879 |
3.3879 |
2.8191 |
2.8191 |
3.3723 |
3.3723 |
| C2 |
1.5499 |
| 2.2631 |
1.5231 |
2.3200 |
1.5723 |
2.4513 |
2.2228 |
2.2326 |
1.1006 |
3.3201 |
2.3282 |
3.3881 |
2.2116 |
3.2000 |
2.2300 |
3.2340 |
| C3 |
1.5499 |
2.2631 |
| 2.3200 |
1.5231 |
2.4513 |
1.5723 |
2.2228 |
2.2326 |
3.3201 |
1.1006 |
3.3881 |
2.3282 |
3.2000 |
2.2116 |
3.2340 |
2.2300 |
| C4 |
2.3598 |
1.5231 |
2.3200 |
|
1.3533 |
2.4725 |
2.8684 |
2.6681 |
3.3706 |
2.2405 |
3.2995 |
1.0935 |
2.1952 |
3.4450 |
3.8816 |
2.6839 |
3.2379 |
| C5 |
2.3598 |
2.3200 |
1.5231 |
1.3533 |
| 2.8684 |
2.4725 |
2.6681 |
3.3706 |
3.2995 |
2.2405 |
2.1952 |
1.0935 |
3.8816 |
3.4450 |
3.2379 |
2.6839 |
| C6 |
2.3976 |
1.5723 |
2.4513 |
2.4725 |
2.8684 |
|
1.5627 |
3.4146 |
2.6410 |
2.2603 |
3.4473 |
3.2117 |
3.8078 |
1.1040 |
2.2164 |
1.1018 |
2.2366 |
| C7 |
2.3976 |
2.4513 |
1.5723 |
2.8684 |
2.4725 |
1.5627 |
| 3.4146 |
2.6410 |
3.4473 |
2.2603 |
3.8078 |
3.2117 |
2.2164 |
1.1040 |
2.2366 |
1.1018 |
| H8 |
1.1024 |
2.2228 |
2.2228 |
2.6681 |
2.6681 |
3.4146 |
3.4146 |
| 1.8078 |
2.6785 |
2.6785 |
3.5620 |
3.5620 |
3.8463 |
3.8463 |
4.3064 |
4.3064 |
| H9 |
1.1051 |
2.2326 |
2.2326 |
3.3706 |
3.3706 |
2.6410 |
2.6410 |
1.8078 |
| 2.7149 |
2.7149 |
4.3780 |
4.3780 |
2.6281 |
2.6281 |
3.7292 |
3.7292 |
| H10 |
2.2757 |
1.1006 |
3.3201 |
2.2405 |
3.2995 |
2.2603 |
3.4473 |
2.6785 |
2.7149 |
| 4.3355 |
2.6735 |
4.3307 |
2.5272 |
4.0786 |
2.7319 |
4.2394 |
| H11 |
2.2757 |
3.3201 |
1.1006 |
3.2995 |
2.2405 |
3.4473 |
2.2603 |
2.6785 |
2.7149 |
4.3355 |
| 4.3307 |
2.6735 |
4.0786 |
2.5272 |
4.2394 |
2.7319 |
| H12 |
3.3879 |
2.3282 |
3.3881 |
1.0935 |
2.1952 |
3.2117 |
3.8078 |
3.5620 |
4.3780 |
2.6735 |
4.3307 |
| 2.6772 |
4.1565 |
4.8585 |
3.0947 |
4.0084 |
| H13 |
3.3879 |
3.3881 |
2.3282 |
2.1952 |
1.0935 |
3.8078 |
3.2117 |
3.5620 |
4.3780 |
4.3307 |
2.6735 |
2.6772 |
| 4.8585 |
4.1565 |
4.0084 |
3.0947 |
| H14 |
2.8191 |
2.2116 |
3.2000 |
3.4450 |
3.8816 |
1.1040 |
2.2164 |
3.8463 |
2.6281 |
2.5272 |
4.0786 |
4.1565 |
4.8585 |
| 2.3638 |
1.7808 |
2.9835 |
| H15 |
2.8191 |
3.2000 |
2.2116 |
3.8816 |
3.4450 |
2.2164 |
1.1040 |
3.8463 |
2.6281 |
4.0786 |
2.5272 |
4.8585 |
4.1565 |
2.3638 |
| 2.9835 |
1.7808 |
| H16 |
3.3723 |
2.2300 |
3.2340 |
2.6839 |
3.2379 |
1.1018 |
2.2366 |
4.3064 |
3.7292 |
2.7319 |
4.2394 |
3.0947 |
4.0084 |
1.7808 |
2.9835 |
| 2.4241 |
| H17 |
3.3723 |
3.2340 |
2.2300 |
3.2379 |
2.6839 |
2.2366 |
1.1018 |
4.3064 |
3.7292 |
4.2394 |
2.7319 |
4.0084 |
3.0947 |
2.9835 |
1.7808 |
2.4241 |
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Maximum atom distance is 4.8585Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.328 |
|
C1 |
C2 |
C6 |
100.329 |
|
C1 |
C3 |
C5 |
100.328 |
|
C1 |
C3 |
C7 |
100.329 |
|
C2 |
C1 |
C3 |
93.781 |
|
C2 |
C4 |
C5 |
107.378 |
|
C2 |
C6 |
C7 |
102.869 |
|
C3 |
C5 |
C4 |
107.378 |
|
C3 |
C7 |
C6 |
102.869 |
|
C4 |
C2 |
C6 |
106.013 |
|
C5 |
C3 |
C7 |
106.013 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.313 |
|
C1 |
C3 |
H11 |
117.313 |
|
C2 |
C1 |
H8 |
112.777 |
|
C2 |
C1 |
H9 |
113.405 |
|
C2 |
C4 |
H12 |
124.881 |
|
C2 |
C6 |
H14 |
110.224 |
|
C2 |
C6 |
H16 |
111.799 |
|
C3 |
C1 |
H8 |
112.777 |
|
C3 |
C1 |
H9 |
113.405 |
|
C3 |
C5 |
H13 |
124.881 |
|
C3 |
C7 |
H15 |
110.224 |
|
C3 |
C7 |
H17 |
111.799 |
|
C4 |
C2 |
H10 |
116.363 |
|
C4 |
C5 |
H13 |
127.254 |
|
C5 |
C3 |
H11 |
116.363 |
|
C5 |
C4 |
H12 |
127.254 |
|
C6 |
C2 |
H10 |
114.321 |
|
C6 |
C7 |
H15 |
111.273 |
|
C6 |
C7 |
H17 |
113.010 |
|
C7 |
C3 |
H11 |
114.321 |
|
C7 |
C6 |
H14 |
111.273 |
|
C7 |
C6 |
H16 |
113.010 |
|
H8 |
C1 |
H9 |
109.953 |
|
H14 |
C6 |
H16 |
107.668 |
|
H15 |
C7 |
H17 |
107.668 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.