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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 C6H12 (hex-1-ene)
1A' CS
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 INChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N
LSDA/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0591 |
-0.1533 |
-0.4366 |
|
-3.0580 |
-0.1045 |
0.4587 |
| C2 |
2.0058 |
-0.2204 |
0.3813 |
|
-2.0061 |
-0.2685 |
-0.3473 |
| C3 |
0.7607 |
0.5711 |
0.2381 |
|
-0.7623 |
0.5367 |
-0.3039 |
| C4 |
-0.4711 |
-0.2990 |
0.0749 |
|
0.4715 |
-0.3051 |
-0.0391 |
| C5 |
-1.7508 |
0.4984 |
-0.0165 |
|
1.7498 |
0.4998 |
-0.0479 |
| C6 |
-2.9734 |
-0.3739 |
-0.1776 |
|
2.9745 |
-0.3444 |
0.2151 |
| H7 |
3.0656 |
0.5388 |
-1.2941 |
|
-3.0641 |
0.6864 |
1.2259 |
| H8 |
3.9506 |
-0.7780 |
-0.2866 |
|
-3.9485 |
-0.7443 |
0.3875 |
| H9 |
2.0327 |
-0.9300 |
1.2289 |
|
-2.0332 |
-1.0757 |
-1.1026 |
| H10 |
0.6182 |
1.2110 |
1.1383 |
|
-0.6229 |
1.0630 |
-1.2754 |
| H11 |
0.8542 |
1.2605 |
-0.6283 |
|
-0.8554 |
1.3259 |
0.4727 |
| H12 |
-0.3555 |
-0.9294 |
-0.8330 |
|
0.3590 |
-0.8209 |
0.9388 |
| H13 |
-0.5372 |
-1.0091 |
0.9285 |
|
0.5374 |
-1.1133 |
-0.8005 |
| H14 |
-1.8489 |
1.1285 |
0.8936 |
|
1.8449 |
1.0150 |
-1.0279 |
| H15 |
-1.6752 |
1.2084 |
-0.8676 |
|
1.6745 |
1.3076 |
0.7110 |
| H16 |
-3.9030 |
0.2220 |
-0.2460 |
|
3.9030 |
0.2569 |
0.2087 |
| H17 |
-2.9021 |
-0.9919 |
-1.0949 |
|
2.9062 |
-0.8467 |
1.2007 |
| H18 |
-3.0814 |
-1.0685 |
0.6794 |
|
3.0822 |
-1.1376 |
-0.5515 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3353 |
2.5025 |
3.5700 |
4.8720 |
6.0422 |
1.1019 |
1.0989 |
2.1050 |
3.2093 |
2.6263 |
3.5241 |
3.9407 |
5.2442 |
4.9451 |
6.9748 |
6.0558 |
6.3079 |
| C2 |
1.3353 |
|
1.4823 |
2.4970 |
3.8454 |
5.0129 |
2.1228 |
2.1306 |
1.1058 |
2.1325 |
2.1304 |
2.7482 |
2.7181 |
4.1159 |
4.1414 |
5.9584 |
5.1828 |
5.1660 |
| C3 |
2.5025 |
1.4823 |
|
1.5169 |
2.5255 |
3.8743 |
2.7679 |
3.5030 |
2.2029 |
1.1136 |
1.1111 |
2.1551 |
2.1583 |
2.7478 |
2.7500 |
4.7018 |
4.1996 |
4.2006 |
| C4 |
3.5700 |
2.4970 |
1.5169 |
|
1.5106 |
2.5162 |
3.8838 |
4.4623 |
2.8282 |
2.1442 |
2.1639 |
1.1113 |
1.1123 |
2.1463 |
2.1472 |
3.4860 |
2.7854 |
2.7877 |
| C5 |
4.8720 |
3.8454 |
2.5255 |
1.5106 |
|
1.5106 |
4.9831 |
5.8488 |
4.2315 |
2.7301 |
2.7822 |
2.1569 |
2.1537 |
1.1112 |
1.1110 |
2.1820 |
2.1701 |
2.1702 |
| C6 |
6.0422 |
5.0129 |
3.8743 |
2.5162 |
1.5106 |
| 6.2089 |
6.9367 |
5.2296 |
4.1405 |
4.1863 |
2.7553 |
2.7500 |
2.1608 |
2.1599 |
1.1063 |
1.1083 |
1.1084 |
| H7 |
1.1019 |
2.1228 |
2.7679 |
3.8838 |
4.9831 |
6.2089 |
| 1.8794 |
3.0967 |
3.5154 |
2.4196 |
3.7513 |
4.5073 |
5.4117 |
4.8069 |
7.0541 |
6.1641 |
6.6531 |
| H8 |
1.0989 |
2.1306 |
3.5030 |
4.4623 |
5.8488 |
6.9367 |
1.8794 |
| 2.4492 |
4.1342 |
3.7229 |
4.3433 |
4.6552 |
6.2179 |
5.9945 |
7.9172 |
6.9036 |
7.1040 |
| H9 |
2.1050 |
1.1058 |
2.2029 |
2.8282 |
4.2315 |
5.2296 |
3.0967 |
2.4492 |
| 2.5676 |
3.1042 |
3.1551 |
2.5886 |
4.4064 |
4.7662 |
6.2237 |
5.4549 |
5.1454 |
| H10 |
3.2093 |
2.1325 |
1.1136 |
2.1442 |
2.7301 |
4.1405 |
3.5154 |
4.1342 |
2.5676 |
| 1.7830 |
3.0684 |
2.5115 |
2.4806 |
3.0469 |
4.8307 |
4.7152 |
4.3697 |
| H11 |
2.6263 |
2.1304 |
1.1111 |
2.1639 |
2.7822 |
4.1863 |
2.4196 |
3.7229 |
3.1042 |
1.7830 |
| 2.5101 |
3.0839 |
3.1049 |
2.5412 |
4.8842 |
4.4046 |
4.7563 |
| H12 |
3.5241 |
2.7482 |
2.1551 |
1.1113 |
2.1569 |
2.7553 |
3.7513 |
4.3433 |
3.1551 |
3.0684 |
2.5101 |
| 1.7726 |
3.0735 |
2.5125 |
3.7756 |
2.5608 |
3.1204 |
| H13 |
3.9407 |
2.7181 |
2.1583 |
1.1123 |
2.1537 |
2.7500 |
4.5073 |
4.6552 |
2.5886 |
2.5115 |
3.0839 |
1.7726 |
| 2.5082 |
3.0722 |
3.7714 |
3.1124 |
2.5571 |
| H14 |
5.2442 |
4.1159 |
2.7478 |
2.1463 |
1.1112 |
2.1608 |
5.4117 |
6.2179 |
4.4064 |
2.4806 |
3.1049 |
3.0735 |
2.5082 |
| 1.7716 |
2.5179 |
3.0918 |
2.5281 |
| H15 |
4.9451 |
4.1414 |
2.7500 |
2.1472 |
1.1110 |
2.1599 |
4.8069 |
5.9945 |
4.7662 |
3.0469 |
2.5412 |
2.5125 |
3.0722 |
1.7716 |
| 2.5144 |
2.5294 |
3.0910 |
| H16 |
6.9748 |
5.9584 |
4.7018 |
3.4860 |
2.1820 |
1.1063 |
7.0541 |
7.9172 |
6.2237 |
4.8307 |
4.8842 |
3.7756 |
3.7714 |
2.5179 |
2.5144 |
| 1.7877 |
1.7879 |
| H17 |
6.0558 |
5.1828 |
4.1996 |
2.7854 |
2.1701 |
1.1083 |
6.1641 |
6.9036 |
5.4549 |
4.7152 |
4.4046 |
2.5608 |
3.1124 |
3.0918 |
2.5294 |
1.7877 |
| 1.7849 |
| H18 |
6.3079 |
5.1660 |
4.2006 |
2.7877 |
2.1702 |
1.1084 |
6.6531 |
7.1040 |
5.1454 |
4.3697 |
4.7563 |
3.1204 |
2.5571 |
2.5281 |
3.0910 |
1.7879 |
1.7849 |
|
Maximum atom distance is 7.9172Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.210 |
|
C2 |
C3 |
C4 |
112.715 |
|
C3 |
C4 |
C5 |
113.056 |
|
C4 |
C5 |
C6 |
112.786 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.858 |
|
C2 |
C1 |
H7 |
120.854 |
|
C2 |
C1 |
H8 |
121.857 |
|
C2 |
C3 |
H10 |
109.648 |
|
C2 |
C3 |
H11 |
109.633 |
|
C3 |
C2 |
H9 |
115.920 |
|
C3 |
C4 |
H12 |
109.196 |
|
C3 |
C4 |
H13 |
109.382 |
|
C4 |
C3 |
H10 |
108.220 |
|
C4 |
C3 |
H11 |
109.892 |
|
C4 |
C5 |
H14 |
108.941 |
|
C4 |
C5 |
H15 |
109.029 |
|
C5 |
C4 |
H12 |
109.765 |
|
C5 |
C4 |
H13 |
109.454 |
|
C5 |
C6 |
H16 |
112.065 |
|
C5 |
C6 |
H17 |
110.990 |
|
C5 |
C6 |
H18 |
110.992 |
|
C6 |
C5 |
H14 |
110.080 |
|
C6 |
C5 |
H15 |
110.020 |
|
H7 |
C1 |
H8 |
117.288 |
|
H10 |
C3 |
H11 |
106.534 |
|
H12 |
C4 |
H13 |
105.725 |
|
H14 |
C5 |
H15 |
105.732 |
|
H16 |
C6 |
H17 |
107.654 |
|
H16 |
C6 |
H18 |
107.666 |
|
H17 |
C6 |
H18 |
107.263 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.