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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 ((E)-hex-3-ene)
1AG CI
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+ INChIKey=ZQDPJFUHLCOCRG-AATRIKPKSA-N
PBEPBEultrafine/6-31G*
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6725 |
|
-0.4133 |
0.4320 |
0.3080 |
| C2 |
0.0000 |
0.0000 |
0.6725 |
|
0.4133 |
-0.4320 |
-0.3080 |
| C3 |
1.2251 |
0.0000 |
-1.5475 |
|
-0.3912 |
0.7693 |
1.7750 |
| C4 |
-1.2251 |
0.0000 |
1.5475 |
|
0.3912 |
-0.7693 |
-1.7750 |
| C5 |
1.3086 |
-1.2398 |
-2.4572 |
|
-0.1148 |
2.2609 |
2.0401 |
| C6 |
-1.3086 |
1.2398 |
2.4572 |
|
0.1148 |
-2.2609 |
-2.0401 |
| H7 |
-0.9672 |
-0.0196 |
-1.1999 |
|
-1.1667 |
0.9628 |
-0.2958 |
| H8 |
0.9672 |
0.0196 |
1.1999 |
|
1.1667 |
-0.9628 |
0.2958 |
| H9 |
1.2230 |
0.9071 |
-2.1856 |
|
-1.3676 |
0.5046 |
2.2294 |
| H10 |
2.1314 |
0.0649 |
-0.9171 |
|
0.3686 |
0.1499 |
2.2869 |
| H11 |
-1.2230 |
-0.9071 |
2.1856 |
|
1.3676 |
-0.5046 |
-2.2294 |
| H12 |
-2.1314 |
-0.0649 |
0.9171 |
|
-0.3686 |
-0.1499 |
-2.2869 |
| H13 |
2.1965 |
-1.1963 |
-3.1114 |
|
-0.1390 |
2.4860 |
3.1204 |
| H14 |
1.3673 |
-2.1643 |
-1.8579 |
|
0.8749 |
2.5532 |
1.6496 |
| H15 |
0.4175 |
-1.3188 |
-3.1050 |
|
-0.8692 |
2.8993 |
1.5470 |
| H16 |
-2.1965 |
1.1963 |
3.1114 |
|
0.1390 |
-2.4860 |
-3.1204 |
| H17 |
-1.3673 |
2.1643 |
1.8579 |
|
-0.8749 |
-2.5532 |
-1.6496 |
| H18 |
-0.4175 |
1.3188 |
3.1050 |
|
0.8692 |
-2.8993 |
-1.5470 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3450 |
1.5055 |
2.5356 |
2.5366 |
3.6117 |
1.1018 |
2.1076 |
2.1466 |
2.1464 |
3.2384 |
2.6597 |
3.4934 |
2.8211 |
2.7983 |
4.5358 |
3.5995 |
4.0228 |
| C2 |
1.3450 |
| 2.5356 |
1.5055 |
3.6117 |
2.5366 |
2.1076 |
1.1018 |
3.2384 |
2.6597 |
2.1466 |
2.1464 |
4.5358 |
3.5995 |
4.0228 |
3.4934 |
2.8211 |
2.7983 |
| C3 |
1.5055 |
2.5356 |
| 3.9475 |
1.5400 |
4.8984 |
2.2198 |
2.7596 |
1.1090 |
1.1059 |
4.5554 |
4.1647 |
2.1956 |
2.1911 |
2.1948 |
5.9028 |
4.7960 |
5.1072 |
| C4 |
2.5356 |
1.5055 |
3.9475 |
| 4.8984 |
1.5400 |
2.7596 |
2.2198 |
4.5554 |
4.1647 |
1.1090 |
1.1059 |
5.9028 |
4.7960 |
5.1072 |
2.1956 |
2.1911 |
2.1948 |
| C5 |
2.5366 |
3.6117 |
1.5400 |
4.8984 |
| 6.0949 |
2.8720 |
3.8829 |
2.1656 |
2.1797 |
5.2985 |
4.9598 |
1.1038 |
1.1033 |
1.1045 |
7.0163 |
6.1129 |
6.3611 |
| C6 |
3.6117 |
2.5366 |
4.8984 |
1.5400 |
6.0949 |
| 3.8829 |
2.8720 |
5.2985 |
4.9598 |
2.1656 |
2.1797 |
7.0163 |
6.1129 |
6.3611 |
1.1038 |
1.1033 |
1.1045 |
| H7 |
1.1018 |
2.1076 |
2.2198 |
2.7596 |
2.8720 |
3.8829 |
| 3.0827 |
2.5743 |
3.1126 |
3.5092 |
2.4164 |
3.8791 |
3.2377 |
2.6897 |
4.6451 |
3.7788 |
4.5416 |
| H8 |
2.1076 |
1.1018 |
2.7596 |
2.2198 |
3.8829 |
2.8720 |
3.0827 |
| 3.5092 |
2.4164 |
2.5743 |
3.1126 |
4.6451 |
3.7788 |
4.5416 |
3.8791 |
3.2377 |
2.6897 |
| H9 |
2.1466 |
3.2384 |
1.1090 |
4.5554 |
2.1656 |
5.2985 |
2.5743 |
3.5092 |
| 1.7730 |
5.3273 |
4.6715 |
2.4958 |
3.0921 |
2.5394 |
6.3114 |
4.9638 |
5.5544 |
| H10 |
2.1464 |
2.6597 |
1.1059 |
4.1647 |
2.1797 |
4.9598 |
3.1126 |
2.4164 |
1.7730 |
| 4.6715 |
4.6425 |
2.5318 |
2.5374 |
3.1047 |
6.0199 |
4.9344 |
4.9240 |
| H11 |
3.2384 |
2.1466 |
4.5554 |
1.1090 |
5.2985 |
2.1656 |
3.5092 |
2.5743 |
5.3273 |
4.6715 |
| 1.7730 |
6.3114 |
4.9638 |
5.5544 |
2.4958 |
3.0921 |
2.5394 |
| H12 |
2.6597 |
2.1464 |
4.1647 |
1.1059 |
4.9598 |
2.1797 |
2.4164 |
3.1126 |
4.6715 |
4.6425 |
1.7730 |
| 6.0199 |
4.9344 |
4.9240 |
2.5318 |
2.5374 |
3.1047 |
| H13 |
3.4934 |
4.5358 |
2.1956 |
5.9028 |
1.1038 |
7.0163 |
3.8791 |
4.6451 |
2.4958 |
2.5318 |
6.3114 |
6.0199 |
| 1.7877 |
1.7832 |
7.9841 |
6.9776 |
7.1974 |
| H14 |
2.8211 |
3.5995 |
2.1911 |
4.7960 |
1.1033 |
6.1129 |
3.2377 |
3.7788 |
3.0921 |
2.5374 |
4.9638 |
4.9344 |
1.7877 |
| 1.7811 |
6.9776 |
6.3262 |
6.3204 |
| H15 |
2.7983 |
4.0228 |
2.1948 |
5.1072 |
1.1045 |
6.3611 |
2.6897 |
4.5416 |
2.5394 |
3.1047 |
5.5544 |
4.9240 |
1.7832 |
1.7811 |
| 7.1974 |
6.3204 |
6.7984 |
| H16 |
4.5358 |
3.4934 |
5.9028 |
2.1956 |
7.0163 |
1.1038 |
4.6451 |
3.8791 |
6.3114 |
6.0199 |
2.4958 |
2.5318 |
7.9841 |
6.9776 |
7.1974 |
| 1.7877 |
1.7832 |
| H17 |
3.5995 |
2.8211 |
4.7960 |
2.1911 |
6.1129 |
1.1033 |
3.7788 |
3.2377 |
4.9638 |
4.9344 |
3.0921 |
2.5374 |
6.9776 |
6.3262 |
6.3204 |
1.7877 |
| 1.7811 |
| H18 |
4.0228 |
2.7983 |
5.1072 |
2.1948 |
6.3611 |
1.1045 |
4.5416 |
2.6897 |
5.5544 |
4.9240 |
2.5394 |
3.1047 |
7.1974 |
6.3204 |
6.7984 |
1.7832 |
1.7811 |
|
Maximum atom distance is 7.9841Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.534 |
|
C1 |
C3 |
C5 |
112.794 |
|
C2 |
C1 |
C3 |
125.534 |
|
C2 |
C4 |
C6 |
112.794 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.598 |
|
C1 |
C3 |
H9 |
109.440 |
|
C1 |
C3 |
H10 |
109.608 |
|
C2 |
C1 |
H7 |
118.598 |
|
C2 |
C4 |
H11 |
109.440 |
|
C2 |
C4 |
H12 |
109.608 |
|
C3 |
C1 |
H7 |
115.859 |
|
C3 |
C5 |
H13 |
111.224 |
|
C3 |
C5 |
H14 |
110.892 |
|
C3 |
C5 |
H15 |
111.122 |
|
C4 |
C2 |
H8 |
115.859 |
|
C4 |
C6 |
H16 |
111.224 |
|
C4 |
C6 |
H17 |
110.892 |
|
C4 |
C6 |
H18 |
111.122 |
|
C5 |
C3 |
H9 |
108.583 |
|
C5 |
C3 |
H10 |
109.851 |
|
C6 |
C4 |
H11 |
108.583 |
|
C6 |
C4 |
H12 |
109.851 |
|
H9 |
C3 |
H10 |
106.353 |
|
H11 |
C4 |
H12 |
106.353 |
|
H13 |
C5 |
H14 |
108.189 |
|
H13 |
C5 |
H15 |
107.706 |
|
H14 |
C5 |
H15 |
107.553 |
|
H16 |
C6 |
H17 |
108.189 |
|
H16 |
C6 |
H18 |
107.706 |
|
H17 |
C6 |
H18 |
107.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.