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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 C3H8O2 (1,3-Propanediol)
1A C1
1910171554
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0421 |
1.1503 |
-0.3417 |
|
0.0757 |
1.1426 |
-0.3611 |
| C2 |
1.2753 |
0.4977 |
0.2213 |
|
-1.2618 |
0.5368 |
0.2068 |
| C3 |
-1.3093 |
0.3947 |
0.2623 |
|
1.3187 |
0.3624 |
0.2617 |
| H4 |
-0.0450 |
1.0701 |
-1.4504 |
|
0.0811 |
1.0434 |
-1.4682 |
| H5 |
-0.0550 |
2.2290 |
-0.0689 |
|
0.1177 |
2.2251 |
-0.1066 |
| O6 |
1.2436 |
-0.9601 |
-0.1762 |
|
-1.2692 |
-0.9278 |
-0.1657 |
| O7 |
-1.3575 |
-1.0328 |
-0.1036 |
|
1.3285 |
-1.0720 |
-0.0796 |
| H8 |
1.8130 |
-1.4060 |
0.5728 |
|
-1.8541 |
-1.3448 |
0.5881 |
| H9 |
-0.3130 |
-1.2473 |
-0.0730 |
|
0.2783 |
-1.2566 |
-0.0503 |
| H10 |
2.1928 |
0.9889 |
-0.2003 |
|
-2.1633 |
1.0462 |
-0.2275 |
| H11 |
1.3039 |
0.6046 |
1.3364 |
|
-1.2921 |
0.6637 |
1.3197 |
| H12 |
-1.2838 |
0.5612 |
1.3821 |
|
1.2931 |
0.5488 |
1.3784 |
| H13 |
-2.2446 |
0.8864 |
-0.1112 |
|
2.2690 |
0.8213 |
-0.1157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5743 |
1.5942 |
1.1116 |
1.1128 |
2.4767 |
2.5599 |
3.2882 |
2.4277 |
2.2451 |
2.2193 |
2.2046 |
2.2302 |
| C2 |
1.5743 |
| 2.5869 |
2.2057 |
2.2026 |
1.5113 |
3.0626 |
2.0091 |
2.3778 |
1.1229 |
1.1205 |
2.8107 |
3.5568 |
| C3 |
1.5942 |
2.5869 |
| 2.2334 |
2.2467 |
2.9231 |
1.4744 |
3.6177 |
1.9496 |
3.5821 |
2.8331 |
1.1324 |
1.1207 |
| H4 |
1.1116 |
2.2057 |
2.2334 |
| 1.8033 |
2.7213 |
2.8212 |
3.6982 |
2.7091 |
2.5645 |
3.1308 |
3.1331 |
2.5818 |
| H5 |
1.1128 |
2.2026 |
2.2467 |
1.8033 |
| 3.4450 |
3.5125 |
4.1369 |
3.4858 |
2.5705 |
2.5416 |
2.5292 |
2.5688 |
| O6 |
2.4767 |
1.5113 |
2.9231 |
2.7213 |
3.4450 |
| 2.6031 |
1.0412 |
1.5862 |
2.1680 |
2.1771 |
3.3362 |
3.9473 |
| O7 |
2.5599 |
3.0626 |
1.4744 |
2.8212 |
3.5125 |
2.6031 |
| 3.2633 |
1.0667 |
4.0867 |
3.4406 |
2.1803 |
2.1143 |
| H8 |
3.2882 |
2.0091 |
3.6177 |
3.6982 |
4.1369 |
1.0412 |
3.2633 |
| 2.2276 |
2.5451 |
2.2101 |
3.7570 |
4.7103 |
| H9 |
2.4277 |
2.3778 |
1.9496 |
2.7091 |
3.4858 |
1.5862 |
1.0667 |
2.2276 |
| 3.3609 |
2.8338 |
2.5160 |
2.8783 |
| H10 |
2.2451 |
1.1229 |
3.5821 |
2.5645 |
2.5705 |
2.1680 |
4.0867 |
2.5451 |
3.3609 |
| 1.8164 |
3.8436 |
4.4395 |
| H11 |
2.2193 |
1.1205 |
2.8331 |
3.1308 |
2.5416 |
2.1771 |
3.4406 |
2.2101 |
2.8338 |
1.8164 |
| 2.5885 |
3.8427 |
| H12 |
2.2046 |
2.8107 |
1.1324 |
3.1331 |
2.5292 |
3.3362 |
2.1803 |
3.7570 |
2.5160 |
3.8436 |
2.5885 |
| 1.8052 |
| H13 |
2.2302 |
3.5568 |
1.1207 |
2.5818 |
2.5688 |
3.9473 |
2.1143 |
4.7103 |
2.8783 |
4.4395 |
3.8427 |
1.8052 |
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Maximum atom distance is 4.7103Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
106.751 |
|
C1 |
C3 |
O7 |
113.009 |
|
C2 |
C1 |
C3 |
109.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
111.597 |
|
C1 |
C2 |
H11 |
109.738 |
|
C1 |
C3 |
H12 |
106.682 |
|
C1 |
C3 |
H13 |
109.220 |
|
C2 |
C1 |
H4 |
109.208 |
|
C2 |
C1 |
H5 |
108.899 |
|
C2 |
O6 |
H8 |
102.261 |
|
C3 |
C1 |
H4 |
109.975 |
|
C3 |
C1 |
H5 |
110.936 |
|
C3 |
O7 |
H9 |
98.944 |
|
H4 |
C1 |
H5 |
108.329 |
|
O6 |
C2 |
H10 |
109.897 |
|
O6 |
C2 |
H11 |
110.755 |
|
O7 |
C3 |
H12 |
112.861 |
|
O7 |
C3 |
H13 |
108.346 |
|
H10 |
C2 |
H11 |
108.122 |
|
H12 |
C3 |
H13 |
106.486 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.