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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 C3H7 (n-Propyl radical)
2A" C1
1910171554
InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 INChIKey=OCBFFGCSTGGPSQ-UHFFFAOYSA-N
CCSD(T)/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2995 |
-0.2942 |
-0.0383 |
|
-1.2978 |
-0.3029 |
-0.0263 |
C2 |
0.0766 |
0.5591 |
0.0641 |
|
-0.0798 |
0.5607 |
0.0426 |
C3 |
-1.2227 |
-0.2483 |
-0.0454 |
|
1.2241 |
-0.2428 |
-0.0364 |
H4 |
-2.0977 |
0.4029 |
0.0331 |
|
2.0954 |
0.4160 |
0.0165 |
H5 |
-1.2708 |
-0.7711 |
-1.0048 |
|
1.2750 |
-0.8018 |
-0.9751 |
H6 |
-1.2816 |
-0.9969 |
0.7506 |
|
1.2875 |
-0.9599 |
0.7878 |
H7 |
0.0768 |
1.1010 |
1.0242 |
|
-0.0828 |
1.1391 |
0.9811 |
H8 |
0.1015 |
1.3300 |
-0.7144 |
|
-0.1094 |
1.3010 |
-0.7650 |
H9 |
2.2420 |
0.1168 |
-0.3790 |
|
-2.2428 |
0.0892 |
-0.3821 |
H10 |
1.3089 |
-1.2825 |
0.4080 |
|
-1.3014 |
-1.2734 |
0.4577 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4947 |
2.5227 |
3.4688 |
2.7872 |
2.7890 |
2.1379 |
2.1285 |
1.0832 |
1.0845 |
C2 |
1.4947 |
|
1.5337 |
2.1802 |
2.1743 |
2.1765 |
1.1024 |
1.0959 |
2.2541 |
2.2424 |
C3 |
2.5227 |
1.5337 |
|
1.0936 |
1.0936 |
1.0943 |
2.1571 |
2.1662 |
3.4999 |
2.7721 |
H4 |
3.4688 |
2.1802 |
1.0936 |
| 1.7718 |
1.7722 |
2.4896 |
2.5010 |
4.3687 |
3.8193 |
H5 |
2.7872 |
2.1743 |
1.0936 |
1.7718 |
| 1.7700 |
3.0720 |
2.5263 |
3.6770 |
2.9855 |
H6 |
2.7890 |
2.1765 |
1.0943 |
1.7722 |
1.7700 |
| 2.5142 |
3.0780 |
3.8642 |
2.6286 |
H7 |
2.1379 |
1.1024 |
2.1571 |
2.4896 |
3.0720 |
2.5142 |
| 1.7538 |
2.7615 |
2.7530 |
H8 |
2.1285 |
1.0959 |
2.1662 |
2.5010 |
2.5263 |
3.0780 |
1.7538 |
| 2.4832 |
3.0892 |
H9 |
1.0832 |
2.2541 |
3.4999 |
4.3687 |
3.6770 |
3.8642 |
2.7615 |
2.4832 |
| 1.8569 |
H10 |
1.0845 |
2.2424 |
2.7721 |
3.8193 |
2.9855 |
2.6286 |
2.7530 |
3.0892 |
1.8569 |
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Maximum atom distance is 4.3687Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.888 |
|
C1 |
C2 |
H8 |
109.531 |
C2 |
C1 |
H9 |
121.121 |
|
C2 |
C1 |
H10 |
119.945 |
C2 |
C3 |
H4 |
111.053 |
|
C2 |
C3 |
H5 |
110.584 |
C2 |
C3 |
H6 |
110.718 |
|
C3 |
C2 |
H7 |
108.727 |
C3 |
C2 |
H8 |
109.805 |
|
H4 |
C3 |
H5 |
108.203 |
H4 |
C3 |
H6 |
108.188 |
|
H5 |
C3 |
H6 |
107.987 |
H7 |
C2 |
H8 |
105.837 |
|
H9 |
C1 |
H10 |
117.885 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.