|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H10 (2-Pentene, (E)-)
1A' CS
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+ INChIKey=QMMOXUPEWRXHJS-HWKANZROSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7660 |
-1.2468 |
0.0000 |
|
0.5864 |
1.3407 |
0.0000 |
| C2 |
-0.9979 |
-0.1645 |
0.0000 |
|
0.9656 |
0.3008 |
0.0000 |
| H3 |
-0.2559 |
1.8270 |
0.0000 |
|
0.5059 |
-1.7741 |
0.0000 |
| C4 |
0.0000 |
0.7478 |
0.0000 |
|
0.1033 |
-0.7406 |
0.0000 |
| H5 |
-3.0038 |
-0.2311 |
0.8952 |
|
2.9431 |
0.6439 |
0.8952 |
| H6 |
-3.0038 |
-0.2311 |
-0.8952 |
|
2.9431 |
0.6439 |
-0.8952 |
| H7 |
-2.6460 |
1.2905 |
0.0000 |
|
2.7989 |
-0.9126 |
0.0000 |
| C8 |
-2.4979 |
0.1924 |
0.0000 |
|
2.5006 |
0.1545 |
0.0000 |
| H9 |
1.9770 |
0.9496 |
-0.8909 |
|
-1.8268 |
-1.2136 |
-0.8909 |
| H10 |
1.9770 |
0.9496 |
0.8909 |
|
-1.8268 |
-1.2136 |
0.8909 |
| C11 |
1.5227 |
0.4549 |
0.0000 |
|
-1.4452 |
-0.6609 |
0.0000 |
| H12 |
3.0206 |
-1.1658 |
0.0000 |
|
-3.1527 |
0.7373 |
0.0000 |
| H13 |
1.5200 |
-1.5746 |
0.8992 |
|
-1.7229 |
1.3496 |
0.8992 |
| H14 |
1.5200 |
-1.5746 |
-0.8992 |
|
-1.7229 |
1.3496 |
-0.8992 |
| C15 |
1.9167 |
-1.0627 |
0.0000 |
|
-2.0451 |
0.7877 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
| H1 |
|
1.1069 |
3.1158 |
2.1366 |
2.6155 |
2.6155 |
3.1579 |
2.2519 |
3.6252 |
3.6252 |
2.8520 |
3.7875 |
2.4783 |
2.4783 |
2.6890 |
| C2 |
1.1069 |
| 2.1252 |
1.3521 |
2.1976 |
2.1976 |
2.1985 |
1.5419 |
3.2992 |
3.2992 |
2.5956 |
4.1414 |
3.0227 |
3.0227 |
3.0499 |
| H3 |
3.1158 |
2.1252 |
|
1.1091 |
3.5480 |
3.5480 |
2.4496 |
2.7746 |
2.5592 |
2.5592 |
2.2464 |
4.4376 |
3.9412 |
3.9412 |
3.6153 |
| C4 |
2.1366 |
1.3521 |
1.1091 |
| 3.2837 |
3.2837 |
2.7011 |
2.5589 |
2.1778 |
2.1778 |
1.5506 |
3.5757 |
2.9176 |
2.9176 |
2.6366 |
| H5 |
2.6155 |
2.1976 |
3.5480 |
3.2837 |
| 1.7904 |
1.8013 |
1.1121 |
5.4215 |
5.1188 |
4.6649 |
6.1619 |
4.7191 |
5.0487 |
5.0700 |
| H6 |
2.6155 |
2.1976 |
3.5480 |
3.2837 |
1.7904 |
| 1.8013 |
1.1121 |
5.1188 |
5.4215 |
4.6649 |
6.1619 |
5.0487 |
4.7191 |
5.0700 |
| H7 |
3.1579 |
2.1985 |
2.4496 |
2.7011 |
1.8013 |
1.8013 |
|
1.1080 |
4.7204 |
4.7204 |
4.2516 |
6.1761 |
5.1355 |
5.1355 |
5.1338 |
| C8 |
2.2519 |
1.5419 |
2.7746 |
2.5589 |
1.1121 |
1.1121 |
1.1080 |
| 4.6251 |
4.6251 |
4.0292 |
5.6833 |
4.4805 |
4.4805 |
4.5896 |
| H9 |
3.6252 |
3.2992 |
2.5592 |
2.1778 |
5.4215 |
5.1188 |
4.7204 |
4.6251 |
| 1.7817 |
1.1157 |
2.5214 |
3.1281 |
2.5653 |
2.2015 |
| H10 |
3.6252 |
3.2992 |
2.5592 |
2.1778 |
5.1188 |
5.4215 |
4.7204 |
4.6251 |
1.7817 |
|
1.1157 |
2.5214 |
2.5653 |
3.1281 |
2.2015 |
| C11 |
2.8520 |
2.5956 |
2.2464 |
1.5506 |
4.6649 |
4.6649 |
4.2516 |
4.0292 |
1.1157 |
1.1157 |
| 2.2069 |
2.2198 |
2.2198 |
1.5679 |
| H12 |
3.7875 |
4.1414 |
4.4376 |
3.5757 |
6.1619 |
6.1619 |
6.1761 |
5.6833 |
2.5214 |
2.5214 |
2.2069 |
| 1.7966 |
1.7966 |
1.1087 |
| H13 |
2.4783 |
3.0227 |
3.9412 |
2.9176 |
4.7191 |
5.0487 |
5.1355 |
4.4805 |
3.1281 |
2.5653 |
2.2198 |
1.7966 |
| 1.7984 |
1.1082 |
| H14 |
2.4783 |
3.0227 |
3.9412 |
2.9176 |
5.0487 |
4.7191 |
5.1355 |
4.4805 |
2.5653 |
3.1281 |
2.2198 |
1.7966 |
1.7984 |
|
1.1082 |
| C15 |
2.6890 |
3.0499 |
3.6153 |
2.6366 |
5.0700 |
5.0700 |
5.1338 |
4.5896 |
2.2015 |
2.2015 |
1.5679 |
1.1087 |
1.1082 |
1.1082 |
|
Maximum atom distance is 6.1761Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C11 |
126.676 |
|
C4 |
C2 |
C8 |
124.182 |
|
C4 |
C11 |
C15 |
115.446 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
120.339 |
|
H1 |
C2 |
C8 |
115.479 |
|
C2 |
C4 |
H3 |
119.092 |
|
C2 |
C8 |
H5 |
110.755 |
|
C2 |
C8 |
H6 |
110.755 |
|
C2 |
C8 |
H7 |
111.064 |
|
H3 |
C4 |
C11 |
114.231 |
|
C4 |
C11 |
H9 |
108.426 |
|
C4 |
C11 |
H10 |
108.426 |
|
H5 |
C8 |
H6 |
107.222 |
|
H5 |
C8 |
H7 |
108.459 |
|
H6 |
C8 |
H7 |
108.459 |
|
H9 |
C11 |
H10 |
105.969 |
|
H9 |
C11 |
C15 |
109.079 |
|
H10 |
C11 |
C15 |
109.079 |
|
C11 |
C15 |
H12 |
109.889 |
|
C11 |
C15 |
H13 |
110.926 |
|
C11 |
C15 |
H14 |
110.926 |
|
H12 |
C15 |
H13 |
108.272 |
|
H12 |
C15 |
H14 |
108.272 |
|
H13 |
C15 |
H14 |
108.472 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.