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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 (2,4-Hexadiene, (Z,Z)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9734 |
2.4768 |
0.0000 |
|
2.4190 |
-1.1092 |
0.0000 |
| C2 |
-1.1082 |
1.4551 |
0.0000 |
|
1.3915 |
-1.1872 |
0.0000 |
| H3 |
0.8962 |
1.1745 |
0.0000 |
|
1.2223 |
0.8298 |
0.0000 |
| C4 |
0.0000 |
0.6830 |
0.0000 |
|
0.6819 |
-0.0378 |
0.0000 |
| H5 |
-0.8963 |
-1.1745 |
0.0000 |
|
-1.2224 |
-0.8298 |
0.0000 |
| C6 |
-0.0001 |
-0.6831 |
0.0000 |
|
-0.6820 |
0.0378 |
0.0000 |
| H7 |
0.9732 |
-2.4769 |
0.0000 |
|
-2.4192 |
1.1090 |
0.0000 |
| C8 |
1.1081 |
-1.4553 |
0.0000 |
|
-1.3916 |
1.1871 |
0.0000 |
| H9 |
2.5086 |
0.1191 |
0.0000 |
|
0.2579 |
2.4982 |
0.0000 |
| H10 |
3.0024 |
-1.3269 |
0.8837 |
|
-1.1584 |
3.0713 |
0.8837 |
| H11 |
3.0024 |
-1.3269 |
-0.8837 |
|
-1.1584 |
3.0713 |
-0.8837 |
| C12 |
2.4784 |
-0.9674 |
0.0000 |
|
-0.8286 |
2.5282 |
0.0000 |
| H13 |
-2.5089 |
-0.1192 |
0.0000 |
|
-0.2581 |
-2.4984 |
0.0000 |
| H14 |
-3.0009 |
1.3284 |
0.8859 |
|
1.1600 |
-3.0699 |
0.8859 |
| H15 |
-3.0009 |
1.3284 |
-0.8859 |
|
1.1600 |
-3.0699 |
-0.8859 |
| C16 |
-2.4786 |
0.9672 |
0.0000 |
|
0.8284 |
-2.5284 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0305 |
2.2785 |
2.0409 |
3.6521 |
3.3063 |
5.3225 |
4.4490 |
4.2052 |
5.5727 |
5.5727 |
4.8762 |
3.0161 |
2.4929 |
2.4929 |
2.1318 |
| C2 |
1.0305 |
| 2.0240 |
1.3507 |
2.6382 |
2.4083 |
4.4490 |
3.6582 |
3.8557 |
5.0416 |
5.0416 |
4.3281 |
2.1072 |
2.0936 |
2.0936 |
1.4546 |
| H3 |
2.2785 |
2.0240 |
|
1.0221 |
2.9548 |
2.0625 |
3.6522 |
2.6382 |
1.9271 |
3.3873 |
3.3873 |
2.6629 |
3.6426 |
3.9995 |
3.9995 |
3.3812 |
| C4 |
2.0409 |
1.3507 |
1.0221 |
| 2.0625 |
1.3660 |
3.3064 |
2.4083 |
2.5712 |
3.7195 |
3.7195 |
2.9776 |
2.6340 |
3.1948 |
3.1948 |
2.4948 |
| H5 |
3.6521 |
2.6382 |
2.9548 |
2.0625 |
|
1.0222 |
2.2784 |
2.0240 |
3.6424 |
4.0005 |
4.0005 |
3.3811 |
1.9272 |
3.3880 |
3.3880 |
2.6629 |
| C6 |
3.3063 |
2.4083 |
2.0625 |
1.3660 |
1.0222 |
| 2.0409 |
1.3507 |
2.6338 |
3.1953 |
3.1953 |
2.4947 |
2.5714 |
3.7196 |
3.7196 |
2.9777 |
| H7 |
5.3225 |
4.4490 |
3.6522 |
3.3064 |
2.2784 |
2.0409 |
|
1.0305 |
3.0161 |
2.4942 |
2.4942 |
2.1317 |
4.2052 |
5.5730 |
5.5730 |
4.8762 |
| C8 |
4.4490 |
3.6582 |
2.6382 |
2.4083 |
2.0240 |
1.3507 |
1.0305 |
| 2.1071 |
2.0942 |
2.0942 |
1.4545 |
3.8558 |
5.0416 |
5.0416 |
4.3282 |
| H9 |
4.2052 |
3.8557 |
1.9271 |
2.5712 |
3.6424 |
2.6338 |
3.0161 |
2.1071 |
| 1.7651 |
1.7651 |
1.0869 |
5.0232 |
5.7099 |
5.7099 |
5.0588 |
| H10 |
5.5727 |
5.0416 |
3.3873 |
3.7195 |
4.0005 |
3.1953 |
2.4942 |
2.0942 |
1.7651 |
| 1.7674 |
1.0884 |
5.7108 |
6.5643 |
6.7986 |
6.0071 |
| H11 |
5.5727 |
5.0416 |
3.3873 |
3.7195 |
4.0005 |
3.1953 |
2.4942 |
2.0942 |
1.7651 |
1.7674 |
|
1.0884 |
5.7108 |
6.7986 |
6.5643 |
6.0071 |
| C12 |
4.8762 |
4.3281 |
2.6629 |
2.9776 |
3.3811 |
2.4947 |
2.1317 |
1.4545 |
1.0869 |
1.0884 |
1.0884 |
| 5.0589 |
6.0066 |
6.0066 |
5.3212 |
| H13 |
3.0161 |
2.1072 |
3.6426 |
2.6340 |
1.9272 |
2.5714 |
4.2052 |
3.8558 |
5.0232 |
5.7108 |
5.7108 |
5.0589 |
| 1.7671 |
1.7671 |
1.0869 |
| H14 |
2.4929 |
2.0936 |
3.9995 |
3.1948 |
3.3880 |
3.7196 |
5.5730 |
5.0416 |
5.7099 |
6.5643 |
6.7986 |
6.0066 |
1.7671 |
| 1.7718 |
1.0900 |
| H15 |
2.4929 |
2.0936 |
3.9995 |
3.1948 |
3.3880 |
3.7196 |
5.5730 |
5.0416 |
5.7099 |
6.7986 |
6.5643 |
6.0066 |
1.7671 |
1.7718 |
|
1.0900 |
| C16 |
2.1318 |
1.4546 |
3.3812 |
2.4948 |
2.6629 |
2.9777 |
4.8762 |
4.3282 |
5.0588 |
6.0071 |
6.0071 |
5.3212 |
1.0869 |
1.0900 |
1.0900 |
|
Maximum atom distance is 6.7986Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
124.863 |
|
C4 |
C2 |
C16 |
125.537 |
|
C4 |
C6 |
C8 |
124.866 |
|
C6 |
C8 |
C12 |
125.535 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.347 |
|
H1 |
C2 |
C16 |
117.115 |
|
C2 |
C4 |
H3 |
116.393 |
|
C2 |
C16 |
H13 |
111.193 |
|
C2 |
C16 |
H14 |
109.897 |
|
C2 |
C16 |
H15 |
109.897 |
|
H3 |
C4 |
C6 |
118.744 |
|
C4 |
C6 |
H5 |
118.743 |
|
H5 |
C6 |
C8 |
116.390 |
|
C6 |
C8 |
H7 |
117.347 |
|
H7 |
C8 |
C12 |
117.118 |
|
C8 |
C12 |
H9 |
111.189 |
|
C8 |
C12 |
H10 |
110.045 |
|
C8 |
C12 |
H11 |
110.045 |
|
H9 |
C12 |
H10 |
108.465 |
|
H9 |
C12 |
H11 |
108.465 |
|
H10 |
C12 |
H11 |
108.568 |
|
H13 |
C16 |
H14 |
108.532 |
|
H13 |
C16 |
H15 |
108.532 |
|
H14 |
C16 |
H15 |
108.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.