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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 C6H8 (3-Methylenecyclopentene)
1A C1
1910171554
InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2 INChIKey=YWQLRBQGXHZJCF-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2453 |
-1.1442 |
-0.3587 |
|
-0.2312 |
-1.1471 |
-0.3587 |
| H2 |
-0.0386 |
-2.1819 |
-0.0877 |
|
-0.0116 |
-2.1822 |
-0.0877 |
| H3 |
-0.4958 |
-1.0955 |
-1.4251 |
|
-0.4822 |
-1.1015 |
-1.4251 |
| C4 |
-1.4447 |
-0.5018 |
0.3618 |
|
-1.4384 |
-0.5196 |
0.3618 |
| H5 |
-1.2522 |
-0.6317 |
1.4297 |
|
-1.2443 |
-0.6471 |
1.4297 |
| H6 |
-2.4266 |
-0.8948 |
0.0995 |
|
-2.4153 |
-0.9247 |
0.0995 |
| C7 |
2.0911 |
-0.0704 |
0.2269 |
|
2.0918 |
-0.0446 |
0.2269 |
| H8 |
2.5321 |
0.8581 |
0.3768 |
|
2.5213 |
0.8892 |
0.3768 |
| H9 |
2.6731 |
-0.9179 |
0.3477 |
|
2.6842 |
-0.8849 |
0.3477 |
| C10 |
0.7793 |
-0.0890 |
-0.0946 |
|
0.7804 |
-0.0794 |
-0.0946 |
| C11 |
-1.2125 |
0.9083 |
0.0110 |
|
-1.2236 |
0.8933 |
0.0110 |
| H12 |
-1.9372 |
1.6431 |
-0.0283 |
|
-1.9574 |
1.6191 |
-0.0283 |
| C13 |
0.0986 |
1.0990 |
-0.1998 |
|
0.0850 |
1.1001 |
-0.1998 |
| H14 |
0.5465 |
2.0090 |
-0.3922 |
|
0.5217 |
2.0156 |
-0.3922 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
C11 |
H12 |
C13 |
H14 |
| C1 |
|
1.0923 |
1.0965 |
1.5395 |
2.1154 |
2.2427 |
2.6372 |
3.5020 |
3.0112 |
1.4944 |
2.2989 |
3.2773 |
2.2749 |
3.2512 |
| H2 |
1.0923 |
| 1.7827 |
2.2365 |
2.4857 |
2.7192 |
3.0154 |
4.0082 |
3.0233 |
2.2471 |
3.3072 |
4.2707 |
3.2857 |
4.2425 |
| H3 |
1.0965 |
1.7827 |
| 2.1085 |
2.9895 |
2.4683 |
3.2360 |
4.0288 |
3.6354 |
2.0998 |
2.5673 |
3.3954 |
2.5827 |
3.4338 |
| C4 |
1.5395 |
2.2365 |
2.1085 |
|
1.0929 |
1.0896 |
3.5646 |
4.2029 |
4.1388 |
2.3076 |
1.4716 |
2.2351 |
2.2934 |
3.2921 |
| H5 |
2.1154 |
2.4857 |
2.9895 |
1.0929 |
| 1.7939 |
3.5971 |
4.2010 |
4.0817 |
2.5971 |
2.0943 |
2.7874 |
2.7341 |
3.6780 |
| H6 |
2.2427 |
2.7192 |
2.4683 |
1.0896 |
1.7939 |
| 4.5940 |
5.2666 |
5.1057 |
3.3113 |
2.1755 |
2.5878 |
3.2313 |
4.1848 |
| C7 |
2.6372 |
3.0154 |
3.2360 |
3.5646 |
3.5971 |
4.5940 |
|
1.0388 |
1.0352 |
1.3507 |
3.4523 |
4.3851 |
2.3494 |
2.6633 |
| H8 |
3.5020 |
4.0082 |
4.0288 |
4.2029 |
4.2010 |
5.2666 |
1.0388 |
| 1.7818 |
2.0473 |
3.7628 |
4.5558 |
2.5124 |
2.4204 |
| H9 |
3.0112 |
3.0233 |
3.6354 |
4.1388 |
4.0817 |
5.1057 |
1.0352 |
1.7818 |
| 2.1140 |
4.3066 |
5.2873 |
3.3160 |
3.6928 |
| C10 |
1.4944 |
2.2471 |
2.0998 |
2.3076 |
2.5971 |
3.3113 |
1.3507 |
2.0473 |
2.1140 |
| 2.2301 |
3.2225 |
1.3732 |
2.1317 |
| C11 |
2.2989 |
3.3072 |
2.5673 |
1.4716 |
2.0943 |
2.1755 |
3.4523 |
3.7628 |
4.3066 |
2.2301 |
|
1.0328 |
1.3416 |
2.1138 |
| H12 |
3.2773 |
4.2707 |
3.3954 |
2.2351 |
2.7874 |
2.5878 |
4.3851 |
4.5558 |
5.2873 |
3.2225 |
1.0328 |
| 2.1143 |
2.5368 |
| C13 |
2.2749 |
3.2857 |
2.5827 |
2.2934 |
2.7341 |
3.2313 |
2.3494 |
2.5124 |
3.3160 |
1.3732 |
1.3416 |
2.1143 |
|
1.0323 |
| H14 |
3.2512 |
4.2425 |
3.4338 |
3.2921 |
3.6780 |
4.1848 |
2.6633 |
2.4204 |
3.6928 |
2.1317 |
2.1138 |
2.5368 |
1.0323 |
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Maximum atom distance is 5.2873Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C11 |
99.515 |
|
C1 |
C10 |
C7 |
135.864 |
|
C1 |
C10 |
C13 |
104.916 |
|
C4 |
C1 |
C10 |
99.026 |
|
C4 |
C11 |
C13 |
109.138 |
|
C7 |
C10 |
C13 |
119.194 |
|
C10 |
C13 |
C11 |
110.456 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
105.693 |
|
C1 |
C4 |
H6 |
116.032 |
|
H2 |
C1 |
H3 |
109.070 |
|
H2 |
C1 |
C4 |
115.325 |
|
H2 |
C1 |
C10 |
119.814 |
|
H3 |
C1 |
C4 |
104.991 |
|
H3 |
C1 |
C10 |
107.286 |
|
C4 |
C11 |
H12 |
125.458 |
|
H5 |
C4 |
H6 |
110.559 |
|
H5 |
C4 |
C11 |
108.602 |
|
H6 |
C4 |
C11 |
115.491 |
|
H8 |
C7 |
H9 |
118.441 |
|
H8 |
C7 |
C10 |
117.318 |
|
H9 |
C7 |
C10 |
124.232 |
|
C10 |
C13 |
H14 |
124.179 |
|
C11 |
C13 |
H14 |
125.350 |
|
H12 |
C11 |
C13 |
125.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.