|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1277 |
0.7848 |
0.0000 |
|
0.0417 |
0.0000 |
1.3732 |
| C2 |
0.2214 |
0.2454 |
1.1208 |
|
0.0847 |
1.1208 |
0.3194 |
| C3 |
0.2214 |
0.2454 |
-1.1208 |
|
0.0847 |
-1.1208 |
0.3194 |
| C4 |
-1.1231 |
0.7895 |
0.6607 |
|
1.2746 |
0.6607 |
-0.5098 |
| C5 |
-1.1231 |
0.7895 |
-0.6607 |
|
1.2746 |
-0.6607 |
-0.5098 |
| C6 |
0.2214 |
-1.2727 |
0.7784 |
|
-1.1871 |
0.7784 |
-0.5095 |
| C7 |
0.2214 |
-1.2727 |
-0.7784 |
|
-1.1871 |
-0.7784 |
-0.5095 |
| H8 |
1.2075 |
1.8656 |
0.0000 |
|
0.9035 |
0.0000 |
2.0302 |
| H9 |
2.1217 |
0.3444 |
0.0000 |
|
-0.8700 |
0.0000 |
1.9655 |
| H10 |
0.5022 |
0.4756 |
2.1404 |
|
0.1242 |
2.1404 |
0.6804 |
| H11 |
0.5022 |
0.4756 |
-2.1404 |
|
0.1242 |
-2.1404 |
0.6804 |
| H12 |
-1.9453 |
1.0287 |
1.3106 |
|
1.9240 |
1.3106 |
-1.0680 |
| H13 |
-1.9453 |
1.0287 |
-1.3106 |
|
1.9240 |
-1.3106 |
-1.0680 |
| H14 |
1.1140 |
-1.7514 |
1.1700 |
|
-2.0755 |
1.1700 |
-0.0231 |
| H15 |
1.1140 |
-1.7514 |
-1.1700 |
|
-2.0755 |
-1.1700 |
-0.0231 |
| H16 |
-0.6366 |
-1.7850 |
1.1981 |
|
-1.1477 |
1.1981 |
-1.5080 |
| H17 |
-0.6366 |
-1.7850 |
-1.1981 |
|
-1.1477 |
-1.1981 |
-1.5080 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5390 |
1.5390 |
2.3457 |
2.3457 |
2.3792 |
2.3792 |
1.0837 |
1.0872 |
2.2513 |
2.2513 |
3.3497 |
3.3497 |
2.7930 |
2.7930 |
3.3394 |
3.3394 |
| C2 |
1.5390 |
| 2.2417 |
1.5216 |
2.2973 |
1.5562 |
2.4314 |
2.2031 |
2.2084 |
1.0823 |
3.2814 |
2.3118 |
3.3496 |
2.1877 |
3.1673 |
2.2055 |
3.1993 |
| C3 |
1.5390 |
2.2417 |
| 2.2973 |
1.5216 |
2.4314 |
1.5562 |
2.2031 |
2.2084 |
3.2814 |
1.0823 |
3.3496 |
2.3118 |
3.1673 |
2.1877 |
3.1993 |
2.2055 |
| C4 |
2.3457 |
1.5216 |
2.2973 |
|
1.3214 |
2.4645 |
2.8515 |
2.6506 |
3.3411 |
2.2202 |
3.2537 |
1.0750 |
2.1492 |
3.4234 |
3.8486 |
2.6745 |
3.2124 |
| C5 |
2.3457 |
2.2973 |
1.5216 |
1.3214 |
| 2.8515 |
2.4645 |
2.6506 |
3.3411 |
3.2537 |
2.2202 |
2.1492 |
1.0750 |
3.8486 |
3.4234 |
3.2124 |
2.6745 |
| C6 |
2.3792 |
1.5562 |
2.4314 |
2.4645 |
2.8515 |
|
1.5568 |
3.3804 |
2.6138 |
2.2339 |
3.4139 |
3.2053 |
3.7888 |
1.0859 |
2.1959 |
1.0839 |
2.2147 |
| C7 |
2.3792 |
2.4314 |
1.5562 |
2.8515 |
2.4645 |
1.5568 |
| 3.3804 |
2.6138 |
3.4139 |
2.2339 |
3.7888 |
3.2053 |
2.1959 |
1.0859 |
2.2147 |
1.0839 |
| H8 |
1.0837 |
2.2031 |
2.2031 |
2.6506 |
2.6506 |
3.3804 |
3.3804 |
| 1.7747 |
2.6478 |
2.6478 |
3.5154 |
3.5154 |
3.8026 |
3.8026 |
4.2617 |
4.2617 |
| H9 |
1.0872 |
2.2084 |
2.2084 |
3.3411 |
3.3411 |
2.6138 |
2.6138 |
1.7747 |
| 2.6873 |
2.6873 |
4.3274 |
4.3274 |
2.6032 |
2.6032 |
3.6848 |
3.6848 |
| H10 |
2.2513 |
1.0823 |
3.2814 |
2.2202 |
3.2537 |
2.2339 |
3.4139 |
2.6478 |
2.6873 |
| 4.2808 |
2.6429 |
4.2668 |
2.5051 |
4.0364 |
2.7009 |
4.1896 |
| H11 |
2.2513 |
3.2814 |
1.0823 |
3.2537 |
2.2202 |
3.4139 |
2.2339 |
2.6478 |
2.6873 |
4.2808 |
| 4.2668 |
2.6429 |
4.0364 |
2.5051 |
4.1896 |
2.7009 |
| H12 |
3.3497 |
2.3118 |
3.3496 |
1.0750 |
2.1492 |
3.2053 |
3.7888 |
3.5154 |
4.3274 |
2.6429 |
4.2668 |
| 2.6211 |
4.1361 |
4.8209 |
3.1051 |
3.9903 |
| H13 |
3.3497 |
3.3496 |
2.3118 |
2.1492 |
1.0750 |
3.7888 |
3.2053 |
3.5154 |
4.3274 |
4.2668 |
2.6429 |
2.6211 |
| 4.8209 |
4.1361 |
3.9903 |
3.1051 |
| H14 |
2.7930 |
2.1877 |
3.1673 |
3.4234 |
3.8486 |
1.0859 |
2.1959 |
3.8026 |
2.6032 |
2.5051 |
4.0364 |
4.1361 |
4.8209 |
| 2.3401 |
1.7512 |
2.9451 |
| H15 |
2.7930 |
3.1673 |
2.1877 |
3.8486 |
3.4234 |
2.1959 |
1.0859 |
3.8026 |
2.6032 |
4.0364 |
2.5051 |
4.8209 |
4.1361 |
2.3401 |
| 2.9451 |
1.7512 |
| H16 |
3.3394 |
2.2055 |
3.1993 |
2.6745 |
3.2124 |
1.0839 |
2.2147 |
4.2617 |
3.6848 |
2.7009 |
4.1896 |
3.1051 |
3.9903 |
1.7512 |
2.9451 |
| 2.3961 |
| H17 |
3.3394 |
3.1993 |
2.2055 |
3.2124 |
2.6745 |
2.2147 |
1.0839 |
4.2617 |
3.6848 |
4.1896 |
2.7009 |
3.9903 |
3.1051 |
2.9451 |
1.7512 |
2.3961 |
|
Maximum atom distance is 4.8209Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.065 |
|
C1 |
C2 |
C6 |
100.464 |
|
C1 |
C3 |
C5 |
100.065 |
|
C1 |
C3 |
C7 |
100.464 |
|
C2 |
C1 |
C3 |
93.485 |
|
C2 |
C4 |
C5 |
107.601 |
|
C2 |
C6 |
C7 |
102.712 |
|
C3 |
C5 |
C4 |
107.601 |
|
C3 |
C7 |
C6 |
102.712 |
|
C4 |
C2 |
C6 |
106.396 |
|
C5 |
C3 |
C7 |
106.396 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.307 |
|
C1 |
C3 |
H11 |
117.307 |
|
C2 |
C1 |
H8 |
113.134 |
|
C2 |
C1 |
H9 |
113.358 |
|
C2 |
C4 |
H12 |
124.933 |
|
C2 |
C6 |
H14 |
110.525 |
|
C2 |
C6 |
H16 |
112.076 |
|
C3 |
C1 |
H8 |
113.134 |
|
C3 |
C1 |
H9 |
113.358 |
|
C3 |
C5 |
H13 |
124.933 |
|
C3 |
C7 |
H15 |
110.525 |
|
C3 |
C7 |
H17 |
112.076 |
|
C4 |
C2 |
H10 |
115.977 |
|
C4 |
C5 |
H13 |
127.193 |
|
C5 |
C3 |
H11 |
115.977 |
|
C5 |
C4 |
H12 |
127.193 |
|
C6 |
C2 |
H10 |
114.507 |
|
C6 |
C7 |
H15 |
111.141 |
|
C6 |
C7 |
H17 |
112.781 |
|
C7 |
C3 |
H11 |
114.507 |
|
C7 |
C6 |
H14 |
111.141 |
|
C7 |
C6 |
H16 |
112.781 |
|
H8 |
C1 |
H9 |
109.670 |
|
H14 |
C6 |
H16 |
107.621 |
|
H15 |
C7 |
H17 |
107.621 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.