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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 C7H8 (Norbornadiene)
1A1 C2V
1910171554
InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2 INChIKey=SJYNFBVQFBRSIB-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3553 |
|
0.0000 |
0.0000 |
1.3553 |
| C2 |
0.0000 |
1.1254 |
0.2722 |
|
0.0000 |
1.1254 |
0.2722 |
| C3 |
0.0000 |
-1.1254 |
0.2722 |
|
0.0000 |
-1.1254 |
0.2722 |
| C4 |
1.2470 |
0.6726 |
-0.5205 |
|
1.2470 |
0.6726 |
-0.5205 |
| C5 |
1.2470 |
-0.6726 |
-0.5205 |
|
1.2470 |
-0.6726 |
-0.5205 |
| C6 |
-1.2470 |
0.6726 |
-0.5205 |
|
-1.2470 |
0.6726 |
-0.5205 |
| C7 |
-1.2470 |
-0.6726 |
-0.5205 |
|
-1.2470 |
-0.6726 |
-0.5205 |
| H8 |
-0.9086 |
0.0000 |
1.9820 |
|
-0.9086 |
0.0000 |
1.9820 |
| H9 |
0.9086 |
0.0000 |
1.9820 |
|
0.9086 |
0.0000 |
1.9820 |
| H10 |
0.0000 |
2.1697 |
0.6184 |
|
0.0000 |
2.1697 |
0.6184 |
| H11 |
0.0000 |
-2.1697 |
0.6184 |
|
0.0000 |
-2.1697 |
0.6184 |
| H12 |
1.9386 |
1.3498 |
-1.0270 |
|
1.9386 |
1.3498 |
-1.0270 |
| H13 |
1.9386 |
-1.3498 |
-1.0270 |
|
1.9386 |
-1.3498 |
-1.0270 |
| H14 |
-1.9386 |
1.3498 |
-1.0270 |
|
-1.9386 |
1.3498 |
-1.0270 |
| H15 |
-1.9386 |
-1.3498 |
-1.0270 |
|
-1.9386 |
-1.3498 |
-1.0270 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5620 |
1.5620 |
2.3508 |
2.3508 |
2.3508 |
2.3508 |
1.1037 |
1.1037 |
2.2914 |
2.2914 |
3.3550 |
3.3550 |
3.3550 |
3.3550 |
| C2 |
1.5620 |
| 2.2508 |
1.5454 |
2.3273 |
1.5454 |
2.3273 |
2.2395 |
2.2395 |
1.1001 |
3.3132 |
2.3444 |
3.4019 |
2.3444 |
3.4019 |
| C3 |
1.5620 |
2.2508 |
| 2.3273 |
1.5454 |
2.3273 |
1.5454 |
2.2395 |
2.2395 |
3.3132 |
1.1001 |
3.4019 |
2.3444 |
3.4019 |
2.3444 |
| C4 |
2.3508 |
1.5454 |
2.3273 |
|
1.3453 |
2.4940 |
2.8337 |
3.3707 |
2.6133 |
2.2568 |
3.3062 |
1.0925 |
2.1967 |
3.2959 |
3.8072 |
| C5 |
2.3508 |
2.3273 |
1.5454 |
1.3453 |
| 2.8337 |
2.4940 |
3.3707 |
2.6133 |
3.3062 |
2.2568 |
2.1967 |
1.0925 |
3.8072 |
3.2959 |
| C6 |
2.3508 |
1.5454 |
2.3273 |
2.4940 |
2.8337 |
|
1.3453 |
2.6133 |
3.3707 |
2.2568 |
3.3062 |
3.2959 |
3.8072 |
1.0925 |
2.1967 |
| C7 |
2.3508 |
2.3273 |
1.5454 |
2.8337 |
2.4940 |
1.3453 |
| 2.6133 |
3.3707 |
3.3062 |
2.2568 |
3.8072 |
3.2959 |
2.1967 |
1.0925 |
| H8 |
1.1037 |
2.2395 |
2.2395 |
3.3707 |
3.3707 |
2.6133 |
2.6133 |
| 1.8172 |
2.7189 |
2.7189 |
4.3569 |
4.3569 |
3.4550 |
3.4550 |
| H9 |
1.1037 |
2.2395 |
2.2395 |
2.6133 |
2.6133 |
3.3707 |
3.3707 |
1.8172 |
| 2.7189 |
2.7189 |
3.4550 |
3.4550 |
4.3569 |
4.3569 |
| H10 |
2.2914 |
1.1001 |
3.3132 |
2.2568 |
3.3062 |
2.2568 |
3.3062 |
2.7189 |
2.7189 |
| 4.3393 |
2.6716 |
4.3419 |
2.6716 |
4.3419 |
| H11 |
2.2914 |
3.3132 |
1.1001 |
3.3062 |
2.2568 |
3.3062 |
2.2568 |
2.7189 |
2.7189 |
4.3393 |
| 4.3419 |
2.6716 |
4.3419 |
2.6716 |
| H12 |
3.3550 |
2.3444 |
3.4019 |
1.0925 |
2.1967 |
3.2959 |
3.8072 |
4.3569 |
3.4550 |
2.6716 |
4.3419 |
| 2.6997 |
3.8771 |
4.7245 |
| H13 |
3.3550 |
3.4019 |
2.3444 |
2.1967 |
1.0925 |
3.8072 |
3.2959 |
4.3569 |
3.4550 |
4.3419 |
2.6716 |
2.6997 |
| 4.7245 |
3.8771 |
| H14 |
3.3550 |
2.3444 |
3.4019 |
3.2959 |
3.8072 |
1.0925 |
2.1967 |
3.4550 |
4.3569 |
2.6716 |
4.3419 |
3.8771 |
4.7245 |
| 2.6997 |
| H15 |
3.3550 |
3.4019 |
2.3444 |
3.8072 |
3.2959 |
2.1967 |
1.0925 |
3.4550 |
4.3569 |
4.3419 |
2.6716 |
4.7245 |
3.8771 |
2.6997 |
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Maximum atom distance is 4.7245Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
98.313 |
|
C1 |
C2 |
C6 |
98.313 |
|
C1 |
C3 |
C5 |
98.313 |
|
C1 |
C3 |
C7 |
98.313 |
|
C2 |
C1 |
C3 |
92.193 |
|
C2 |
C4 |
C5 |
107.037 |
|
C2 |
C6 |
C7 |
107.037 |
|
C3 |
C5 |
C4 |
107.037 |
|
C3 |
C7 |
C6 |
107.037 |
|
C4 |
C2 |
C6 |
107.589 |
|
C5 |
C3 |
C7 |
107.589 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.754 |
|
C1 |
C3 |
H11 |
117.754 |
|
C2 |
C1 |
H8 |
113.185 |
|
C2 |
C1 |
H9 |
113.185 |
|
C2 |
C4 |
H12 |
124.542 |
|
C2 |
C6 |
H14 |
124.542 |
|
C3 |
C1 |
H8 |
113.185 |
|
C3 |
C1 |
H9 |
113.185 |
|
C3 |
C5 |
H13 |
124.542 |
|
C3 |
C7 |
H15 |
124.542 |
|
C4 |
C2 |
H10 |
116.072 |
|
C4 |
C5 |
H13 |
128.308 |
|
C5 |
C3 |
H11 |
116.072 |
|
C5 |
C4 |
H12 |
128.308 |
|
C6 |
C2 |
H10 |
116.072 |
|
C6 |
C7 |
H15 |
128.308 |
|
C7 |
C3 |
H11 |
116.072 |
|
C7 |
C6 |
H14 |
128.308 |
|
H8 |
C1 |
H9 |
110.812 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.