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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 C7H7 (cycloheptatrienyl radical)
2A2 C2V
1910171554
InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H INChIKey=WIQYRPSOJMHAHR-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6085 |
| C2 |
0.0000 |
1.2529 |
1.0265 |
| C3 |
0.0000 |
-1.2529 |
1.0265 |
| C4 |
0.0000 |
1.5551 |
-0.3920 |
| C5 |
0.0000 |
-1.5551 |
-0.3920 |
| C6 |
0.0000 |
0.7189 |
-1.4380 |
| C7 |
0.0000 |
-0.7189 |
-1.4380 |
| H8 |
0.0000 |
0.0000 |
2.6983 |
| H9 |
0.0000 |
2.1090 |
1.6943 |
| H10 |
0.0000 |
-2.1090 |
1.6943 |
| H11 |
0.0000 |
2.6190 |
-0.6241 |
| H12 |
0.0000 |
-2.6190 |
-0.6241 |
| H13 |
0.0000 |
1.1790 |
-2.4241 |
| H14 |
0.0000 |
-1.1790 |
-2.4241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3815 |
1.3815 |
2.5338 |
2.5338 |
3.1302 |
3.1302 |
1.0897 |
2.1108 |
2.1108 |
3.4414 |
3.4414 |
4.2014 |
4.2014 |
| C2 |
1.3815 |
| 2.5057 |
1.4503 |
3.1459 |
2.5216 |
3.1562 |
2.0891 |
1.0858 |
3.4276 |
2.1426 |
4.2090 |
3.4513 |
4.2214 |
| C3 |
1.3815 |
2.5057 |
| 3.1459 |
1.4503 |
3.1562 |
2.5216 |
2.0891 |
3.4276 |
1.0858 |
4.2090 |
2.1426 |
4.2214 |
3.4513 |
| C4 |
2.5338 |
1.4503 |
3.1459 |
| 3.1101 |
1.3391 |
2.5030 |
3.4594 |
2.1586 |
4.2164 |
1.0890 |
4.1805 |
2.0666 |
3.4065 |
| C5 |
2.5338 |
3.1459 |
1.4503 |
3.1101 |
| 2.5030 |
1.3391 |
3.4594 |
4.2164 |
2.1586 |
4.1805 |
1.0890 |
3.4065 |
2.0666 |
| C6 |
3.1302 |
2.5216 |
3.1562 |
1.3391 |
2.5030 |
|
1.4379 |
4.1983 |
3.4269 |
4.2200 |
2.0670 |
3.4357 |
1.0881 |
2.1388 |
| C7 |
3.1302 |
3.1562 |
2.5216 |
2.5030 |
1.3391 |
1.4379 |
| 4.1983 |
4.2200 |
3.4269 |
3.4357 |
2.0670 |
2.1388 |
1.0881 |
| H8 |
1.0897 |
2.0891 |
2.0891 |
3.4594 |
3.4594 |
4.1983 |
4.1983 |
| 2.3358 |
2.3358 |
4.2305 |
4.2305 |
5.2562 |
5.2562 |
| H9 |
2.1108 |
1.0858 |
3.4276 |
2.1586 |
4.2164 |
3.4269 |
4.2200 |
2.3358 |
| 4.2181 |
2.3738 |
5.2658 |
4.2220 |
5.2699 |
| H10 |
2.1108 |
3.4276 |
1.0858 |
4.2164 |
2.1586 |
4.2200 |
3.4269 |
2.3358 |
4.2181 |
| 5.2658 |
2.3738 |
5.2699 |
4.2220 |
| H11 |
3.4414 |
2.1426 |
4.2090 |
1.0890 |
4.1805 |
2.0670 |
3.4357 |
4.2305 |
2.3738 |
5.2658 |
| 5.2380 |
2.3051 |
4.2029 |
| H12 |
3.4414 |
4.2090 |
2.1426 |
4.1805 |
1.0890 |
3.4357 |
2.0670 |
4.2305 |
5.2658 |
2.3738 |
5.2380 |
| 4.2029 |
2.3051 |
| H13 |
4.2014 |
3.4513 |
4.2214 |
2.0666 |
3.4065 |
1.0881 |
2.1388 |
5.2562 |
4.2220 |
5.2699 |
2.3051 |
4.2029 |
| 2.3580 |
| H14 |
4.2014 |
4.2214 |
3.4513 |
3.4065 |
2.0666 |
2.1388 |
1.0881 |
5.2562 |
5.2699 |
4.2220 |
4.2029 |
2.3051 |
2.3580 |
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Maximum atom distance is 5.2699Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.