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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H7 (n-Propyl radical)
2A" C1
1910171554
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N
LSDA/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3016 |
-0.2987 |
-0.0410 |
|
1.3032 |
-0.2929 |
-0.0302 |
| C2 |
0.0801 |
0.5621 |
0.0597 |
|
0.0770 |
0.5644 |
0.0378 |
| C3 |
-1.2270 |
-0.2494 |
-0.0425 |
|
-1.2256 |
-0.2576 |
-0.0320 |
| H4 |
-2.1030 |
0.4121 |
0.0350 |
|
-2.1052 |
0.4016 |
0.0204 |
| H5 |
-1.2769 |
-0.7807 |
-1.0045 |
|
-1.2730 |
-0.8261 |
-0.9727 |
| H6 |
-1.2789 |
-0.9948 |
0.7653 |
|
-1.2730 |
-0.9714 |
0.8041 |
| H7 |
0.0704 |
1.1174 |
1.0250 |
|
0.0647 |
1.1566 |
0.9808 |
| H8 |
0.1003 |
1.3364 |
-0.7306 |
|
0.0926 |
1.3076 |
-0.7819 |
| H9 |
2.2658 |
0.1354 |
-0.3288 |
|
2.2648 |
0.1350 |
-0.3354 |
| H10 |
1.2941 |
-1.3098 |
0.3818 |
|
1.3015 |
-1.2869 |
0.4314 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4977 |
2.5291 |
3.4788 |
2.7945 |
2.7917 |
2.1581 |
2.1429 |
1.0958 |
1.0960 |
| C2 |
1.4977 |
|
1.5419 |
2.1883 |
2.1856 |
2.1837 |
1.1137 |
1.1066 |
2.2606 |
2.2542 |
| C3 |
2.5291 |
1.5419 |
|
1.1004 |
1.1001 |
1.1004 |
2.1658 |
2.1794 |
3.5256 |
2.7678 |
| H4 |
3.4788 |
2.1883 |
1.1004 |
| 1.7849 |
1.7866 |
2.4902 |
2.5090 |
4.3926 |
3.8243 |
| H5 |
2.7945 |
2.1856 |
1.1001 |
1.7849 |
| 1.7827 |
3.0882 |
2.5405 |
3.7211 |
2.9685 |
| H6 |
2.7917 |
2.1837 |
1.1004 |
1.7866 |
1.7827 |
| 2.5197 |
3.0942 |
3.8780 |
2.6204 |
| H7 |
2.1581 |
1.1137 |
2.1658 |
2.4902 |
3.0882 |
2.5197 |
| 1.7694 |
2.7598 |
2.7933 |
| H8 |
2.1429 |
1.1066 |
2.1794 |
2.5090 |
2.5405 |
3.0942 |
1.7694 |
| 2.5086 |
3.1089 |
| H9 |
1.0958 |
2.2606 |
3.5256 |
4.3926 |
3.7211 |
3.8780 |
2.7598 |
2.5086 |
| 1.8809 |
| H10 |
1.0960 |
2.2542 |
2.7678 |
3.8243 |
2.9685 |
2.6204 |
2.7933 |
3.1089 |
1.8809 |
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Maximum atom distance is 4.3926Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.613 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.603 |
|
C1 |
C2 |
H8 |
109.832 |
|
C2 |
C1 |
H9 |
120.503 |
|
C2 |
C1 |
H10 |
119.914 |
|
C2 |
C3 |
H4 |
110.721 |
|
C2 |
C3 |
H5 |
110.523 |
|
C2 |
C3 |
H6 |
110.351 |
|
C3 |
C2 |
H7 |
108.209 |
|
C3 |
C2 |
H8 |
109.658 |
|
H4 |
C3 |
H5 |
108.413 |
|
H4 |
C3 |
H6 |
108.541 |
|
H5 |
C3 |
H6 |
108.216 |
|
H7 |
C2 |
H8 |
105.681 |
|
H9 |
C1 |
H10 |
118.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.