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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 C6H10 (1,5-Hexadiene)
1Ag C2
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N
MP2/6-31G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4279 |
0.6516 |
-0.3143 |
|
-0.3861 |
0.3644 |
0.6516 |
C2 |
0.4279 |
-0.6516 |
-0.3143 |
|
-0.2323 |
-0.4774 |
-0.6516 |
C3 |
0.4279 |
1.9034 |
-0.3496 |
|
-0.2670 |
-0.4837 |
1.9034 |
C4 |
-0.4279 |
-1.9034 |
-0.3496 |
|
-0.4208 |
0.3581 |
-1.9034 |
C5 |
0.4576 |
2.8442 |
0.6223 |
|
0.6944 |
-0.3384 |
2.8442 |
C6 |
-0.4576 |
-2.8442 |
0.6223 |
|
0.5299 |
0.5620 |
-2.8442 |
H7 |
-1.1099 |
0.6336 |
-1.1823 |
|
-1.3625 |
0.8794 |
0.6336 |
H8 |
-1.0594 |
0.6618 |
0.5895 |
|
0.3895 |
1.1481 |
0.6618 |
H9 |
1.1099 |
-0.6336 |
-1.1823 |
|
-0.9636 |
-1.3043 |
-0.6336 |
H10 |
1.0594 |
-0.6618 |
0.5895 |
|
0.7702 |
-0.9362 |
-0.6618 |
H11 |
1.0701 |
2.0207 |
-1.2287 |
|
-1.0164 |
-1.2735 |
2.0207 |
H12 |
-1.0701 |
-2.0207 |
-1.2287 |
|
-1.4010 |
0.8319 |
-2.0207 |
H13 |
1.0993 |
3.7219 |
0.5567 |
|
0.7452 |
-0.9813 |
3.7219 |
H14 |
-0.1656 |
2.7634 |
1.5145 |
|
1.4601 |
0.4350 |
2.7634 |
H15 |
-1.0993 |
-3.7219 |
0.5567 |
|
0.3501 |
1.1814 |
-3.7219 |
H16 |
0.1656 |
-2.7634 |
1.5145 |
|
1.5196 |
0.1093 |
-2.7634 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
C1 |
|
1.5590 |
1.5168 |
2.5552 |
2.5434 |
3.6191 |
1.1041 |
1.1026 |
2.1840 |
2.1803 |
2.2259 |
2.8964 |
3.5380 |
2.8060 |
4.5096 |
3.9191 |
C2 |
1.5590 |
| 2.5552 |
1.5168 |
3.6191 |
2.5434 |
2.1840 |
2.1803 |
1.1041 |
1.1026 |
2.8964 |
2.2259 |
4.5096 |
3.9191 |
3.5380 |
2.8060 |
C3 |
1.5168 |
2.5552 |
| 3.9017 |
1.3530 |
4.9262 |
2.1612 |
2.1530 |
2.7558 |
2.8037 |
1.0950 |
4.2913 |
2.1399 |
2.1370 |
5.8989 |
5.0322 |
C4 |
2.5552 |
1.5168 |
3.9017 |
| 4.9262 |
1.3530 |
2.7558 |
2.8037 |
2.1612 |
2.1530 |
4.2913 |
1.0950 |
5.8989 |
5.0322 |
2.1399 |
2.1370 |
C5 |
2.5434 |
3.6191 |
1.3530 |
4.9262 |
| 5.7615 |
3.2559 |
2.6580 |
3.9720 |
3.5574 |
2.1165 |
5.4246 |
1.0892 |
1.0913 |
6.7484 |
5.6856 |
C6 |
3.6191 |
2.5434 |
4.9262 |
1.3530 |
5.7615 |
| 3.9720 |
3.5574 |
3.2559 |
2.6580 |
5.4246 |
2.1165 |
6.7484 |
5.6856 |
1.0892 |
1.0913 |
H7 |
1.1041 |
2.1840 |
2.1612 |
2.7558 |
3.2559 |
3.9720 |
| 1.7727 |
2.5561 |
3.0860 |
2.5843 |
2.6550 |
4.1764 |
3.5638 |
4.6898 |
4.5210 |
H8 |
1.1026 |
2.1803 |
2.1530 |
2.8037 |
2.6580 |
3.5574 |
1.7727 |
| 3.0860 |
2.4983 |
3.1124 |
3.2406 |
3.7450 |
2.4641 |
4.3840 |
3.7535 |
H9 |
2.1840 |
1.1041 |
2.7558 |
2.1612 |
3.9720 |
3.2559 |
2.5561 |
3.0860 |
| 1.7727 |
2.6550 |
2.5843 |
4.6898 |
4.5210 |
4.1764 |
3.5638 |
H10 |
2.1803 |
1.1026 |
2.8037 |
2.1530 |
3.5574 |
2.6580 |
3.0860 |
2.4983 |
1.7727 |
| 3.2406 |
3.1124 |
4.3840 |
3.7535 |
3.7450 |
2.4641 |
H11 |
2.2259 |
2.8964 |
1.0950 |
4.2913 |
2.1165 |
5.4246 |
2.5843 |
3.1124 |
2.6550 |
3.2406 |
| 4.5731 |
2.4663 |
3.0990 |
6.3930 |
5.5885 |
H12 |
2.8964 |
2.2259 |
4.2913 |
1.0950 |
5.4246 |
2.1165 |
2.6550 |
3.2406 |
2.5843 |
3.1124 |
4.5731 |
| 6.3930 |
5.5885 |
2.4663 |
3.0990 |
H13 |
3.5380 |
4.5096 |
2.1399 |
5.8989 |
1.0892 |
6.7484 |
4.1764 |
3.7450 |
4.6898 |
4.3840 |
2.4663 |
6.3930 |
| 1.8536 |
7.7616 |
6.6218 |
H14 |
2.8060 |
3.9191 |
2.1370 |
5.0322 |
1.0913 |
5.6856 |
3.5638 |
2.4641 |
4.5210 |
3.7535 |
3.0990 |
5.5885 |
1.8536 |
| 6.6218 |
5.5368 |
H15 |
4.5096 |
3.5380 |
5.8989 |
2.1399 |
6.7484 |
1.0892 |
4.6898 |
4.3840 |
4.1764 |
3.7450 |
6.3930 |
2.4663 |
7.7616 |
6.6218 |
| 1.8536 |
H16 |
3.9191 |
2.8060 |
5.0322 |
2.1370 |
5.6856 |
1.0913 |
4.5210 |
3.7535 |
3.5638 |
2.4641 |
5.5885 |
3.0990 |
6.6218 |
5.5368 |
1.8536 |
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Maximum atom distance is 7.7616Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
112.342 |
|
C1 |
C3 |
C5 |
124.719 |
C2 |
C1 |
C3 |
112.342 |
|
C2 |
C4 |
C6 |
124.719 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
108.995 |
|
C1 |
C2 |
H10 |
108.794 |
C1 |
C3 |
H11 |
115.978 |
|
C2 |
C1 |
H7 |
108.995 |
C2 |
C1 |
H8 |
108.794 |
|
C2 |
C4 |
H12 |
115.978 |
C3 |
C1 |
H7 |
110.102 |
|
C3 |
C1 |
H8 |
109.546 |
C3 |
C5 |
H13 |
122.006 |
|
C3 |
C5 |
H14 |
121.554 |
C4 |
C2 |
H9 |
110.102 |
|
C4 |
C2 |
H10 |
109.546 |
C4 |
C6 |
H15 |
122.006 |
|
C4 |
C6 |
H16 |
121.554 |
C5 |
C3 |
H11 |
119.294 |
|
C6 |
C4 |
H12 |
119.294 |
H7 |
C1 |
H8 |
106.904 |
|
H9 |
C2 |
H10 |
106.904 |
H13 |
C5 |
H14 |
116.440 |
|
H15 |
C6 |
H16 |
116.440 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.