|
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 C3H8O2 (1,3-Propanediol)
1A C1
1910171554
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N
HF/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0188 |
1.0300 |
-0.3453 |
|
1.0300 |
-0.3453 |
-0.0188 |
| C2 |
1.3080 |
0.4623 |
0.1564 |
|
0.4623 |
0.1564 |
1.3080 |
| C3 |
-1.2539 |
0.4051 |
0.3201 |
|
0.4051 |
0.3201 |
-1.2539 |
| H4 |
-0.0911 |
0.8952 |
-1.4218 |
|
0.8952 |
-1.4218 |
-0.0911 |
| H5 |
-0.0132 |
2.1018 |
-0.1486 |
|
2.1018 |
-0.1486 |
-0.0132 |
| O6 |
1.3208 |
-0.9433 |
-0.0630 |
|
-0.9433 |
-0.0630 |
1.3208 |
| O7 |
-1.5451 |
-0.8901 |
-0.1523 |
|
-0.8901 |
-0.1523 |
-1.5451 |
| H8 |
2.1290 |
-1.3124 |
0.2636 |
|
-1.3124 |
0.2636 |
2.1290 |
| H9 |
-0.7516 |
-1.4081 |
-0.1129 |
|
-1.4081 |
-0.1129 |
-0.7516 |
| H10 |
2.1383 |
0.9292 |
-0.3713 |
|
0.9292 |
-0.3713 |
2.1383 |
| H11 |
1.4238 |
0.6699 |
1.2205 |
|
0.6699 |
1.2205 |
1.4238 |
| H12 |
-1.1251 |
0.3983 |
1.4050 |
|
0.3983 |
1.4050 |
-1.1251 |
| H13 |
-2.1282 |
1.0090 |
0.1009 |
|
1.0090 |
0.1009 |
-2.1282 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5279 |
1.5358 |
1.0873 |
1.0898 |
2.4016 |
2.4604 |
3.2358 |
2.5564 |
2.1597 |
2.1593 |
2.1648 |
2.1562 |
| C2 |
1.5279 |
| 2.5677 |
2.1530 |
2.1276 |
1.4226 |
3.1724 |
1.9583 |
2.7951 |
1.0890 |
1.0904 |
2.7355 |
3.4799 |
| C3 |
1.5358 |
2.5677 |
| 2.1509 |
2.1536 |
2.9315 |
1.4091 |
3.7943 |
1.9306 |
3.5014 |
2.8374 |
1.0925 |
1.0850 |
| H4 |
1.0873 |
2.1530 |
2.1509 |
| 1.7559 |
2.6869 |
2.6293 |
3.5556 |
2.7303 |
2.4647 |
3.0541 |
3.0507 |
2.5458 |
| H5 |
1.0898 |
2.1276 |
2.1536 |
1.7559 |
| 3.3256 |
3.3613 |
4.0517 |
3.5869 |
2.4604 |
2.4474 |
2.5597 |
2.3937 |
| O6 |
2.4016 |
1.4226 |
2.9315 |
2.6869 |
3.3256 |
| 2.8678 |
0.9466 |
2.1245 |
2.0663 |
2.0641 |
3.1524 |
3.9666 |
| O7 |
2.4604 |
3.1724 |
1.4091 |
2.6293 |
3.3613 |
2.8678 |
| 3.7216 |
0.9484 |
4.1141 |
3.6239 |
2.0644 |
2.0026 |
| H8 |
3.2358 |
1.9583 |
3.7943 |
3.5556 |
4.0517 |
0.9466 |
3.7216 |
| 2.9067 |
2.3298 |
2.3115 |
3.8495 |
4.8517 |
| H9 |
2.5564 |
2.7951 |
1.9306 |
2.7303 |
3.5869 |
2.1245 |
0.9484 |
2.9067 |
| 3.7258 |
3.2906 |
2.3888 |
2.7897 |
| H10 |
2.1597 |
1.0890 |
3.5014 |
2.4647 |
2.4604 |
2.0663 |
4.1141 |
2.3298 |
3.7258 |
| 1.7640 |
3.7533 |
4.2933 |
| H11 |
2.1593 |
1.0904 |
2.8374 |
3.0541 |
2.4474 |
2.0641 |
3.6239 |
2.3115 |
3.2906 |
1.7640 |
| 2.5699 |
3.7397 |
| H12 |
2.1648 |
2.7355 |
1.0925 |
3.0507 |
2.5597 |
3.1524 |
2.0644 |
3.8495 |
2.3888 |
3.7533 |
2.5699 |
| 1.7550 |
| H13 |
2.1562 |
3.4799 |
1.0850 |
2.5458 |
2.3937 |
3.9666 |
2.0026 |
4.8517 |
2.7897 |
4.2933 |
3.7397 |
1.7550 |
|
Maximum atom distance is 4.8517Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
108.921 |
|
C1 |
C3 |
O7 |
113.262 |
|
C2 |
C1 |
C3 |
113.886 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.102 |
|
C1 |
C2 |
H11 |
109.993 |
|
C1 |
C3 |
H12 |
109.753 |
|
C1 |
C3 |
H13 |
109.515 |
|
C2 |
C1 |
H4 |
109.679 |
|
C2 |
C1 |
H5 |
107.559 |
|
C2 |
O6 |
H8 |
109.863 |
|
C3 |
C1 |
H4 |
108.971 |
|
C3 |
C1 |
H5 |
109.032 |
|
C3 |
O7 |
H9 |
108.371 |
|
H4 |
C1 |
H5 |
107.518 |
|
O6 |
C2 |
H10 |
110.000 |
|
O6 |
C2 |
H11 |
109.738 |
|
O7 |
C3 |
H12 |
110.583 |
|
O7 |
C3 |
H13 |
106.099 |
|
H10 |
C2 |
H11 |
108.079 |
|
H12 |
C3 |
H13 |
107.405 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.