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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 C3H7OH (1-Propanol)
1A' CS
1910171554
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4434 |
1.2280 |
0.0000 |
|
1.8916 |
0.1153 |
0.0000 |
| C2 |
0.0000 |
0.7373 |
0.0000 |
|
0.5110 |
-0.5314 |
0.0000 |
| C3 |
0.0944 |
-0.7761 |
0.0000 |
|
-0.6060 |
0.4940 |
0.0000 |
| O4 |
1.4721 |
-1.1234 |
0.0000 |
|
-1.8398 |
-0.2105 |
0.0000 |
| H5 |
-1.4848 |
2.3150 |
0.0000 |
|
2.6748 |
-0.6396 |
0.0000 |
| H6 |
-1.9788 |
0.8739 |
0.8805 |
|
2.0321 |
0.7416 |
0.8805 |
| H7 |
-1.9788 |
0.8739 |
-0.8805 |
|
2.0321 |
0.7416 |
-0.8805 |
| H8 |
0.5293 |
1.1133 |
0.8755 |
|
0.3901 |
-1.1694 |
0.8755 |
| H9 |
0.5293 |
1.1133 |
-0.8755 |
|
0.3901 |
-1.1694 |
-0.8755 |
| H10 |
-0.4156 |
-1.1779 |
0.8828 |
|
-0.5168 |
1.1371 |
0.8828 |
| H11 |
-0.4156 |
-1.1779 |
-0.8828 |
|
-0.5168 |
1.1371 |
-0.8828 |
| H12 |
1.5324 |
-2.0809 |
0.0000 |
|
-2.5469 |
0.4379 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5245 |
2.5261 |
3.7455 |
1.0878 |
1.0896 |
1.0896 |
2.1613 |
2.1613 |
2.7611 |
2.7611 |
4.4502 |
| C2 |
1.5245 |
|
1.5163 |
2.3726 |
2.1665 |
2.1702 |
2.1702 |
1.0900 |
1.0900 |
2.1493 |
2.1493 |
3.2078 |
| C3 |
2.5261 |
1.5163 |
|
1.4207 |
3.4711 |
2.7921 |
2.7921 |
2.1273 |
2.1273 |
1.0958 |
1.0958 |
1.9417 |
| O4 |
3.7455 |
2.3726 |
1.4207 |
| 4.5349 |
4.0833 |
4.0833 |
2.5804 |
2.5804 |
2.0846 |
2.0846 |
0.9594 |
| H5 |
1.0878 |
2.1665 |
3.4711 |
4.5349 |
| 1.7595 |
1.7595 |
2.5034 |
2.5034 |
3.7579 |
3.7579 |
5.3317 |
| H6 |
1.0896 |
2.1702 |
2.7921 |
4.0833 |
1.7595 |
| 1.7609 |
2.5195 |
3.0711 |
2.5794 |
3.1245 |
4.6727 |
| H7 |
1.0896 |
2.1702 |
2.7921 |
4.0833 |
1.7595 |
1.7609 |
| 3.0711 |
2.5195 |
3.1245 |
2.5794 |
4.6727 |
| H8 |
2.1613 |
1.0900 |
2.1273 |
2.5804 |
2.5034 |
2.5195 |
3.0711 |
| 1.7510 |
2.4784 |
3.0387 |
3.4606 |
| H9 |
2.1613 |
1.0900 |
2.1273 |
2.5804 |
2.5034 |
3.0711 |
2.5195 |
1.7510 |
| 3.0387 |
2.4784 |
3.4606 |
| H10 |
2.7611 |
2.1493 |
1.0958 |
2.0846 |
3.7579 |
2.5794 |
3.1245 |
2.4784 |
3.0387 |
| 1.7655 |
2.3215 |
| H11 |
2.7611 |
2.1493 |
1.0958 |
2.0846 |
3.7579 |
3.1245 |
2.5794 |
3.0387 |
2.4784 |
1.7655 |
| 2.3215 |
| H12 |
4.4502 |
3.2078 |
1.9417 |
0.9594 |
5.3317 |
4.6727 |
4.6727 |
3.4606 |
3.4606 |
2.3215 |
2.3215 |
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Maximum atom distance is 5.3317Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.348 |
|
C2 |
C3 |
O4 |
107.722 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.409 |
|
C1 |
C2 |
H9 |
110.409 |
|
C2 |
C1 |
H5 |
110.957 |
|
C2 |
C1 |
H6 |
111.138 |
|
C2 |
C1 |
H7 |
111.138 |
|
C2 |
C3 |
H10 |
109.689 |
|
C2 |
C3 |
H11 |
109.689 |
|
C3 |
C2 |
H8 |
108.307 |
|
C3 |
C2 |
H9 |
108.307 |
|
C3 |
O4 |
H12 |
107.755 |
|
O4 |
C3 |
H10 |
111.205 |
|
O4 |
C3 |
H11 |
111.205 |
|
H5 |
C1 |
H6 |
107.821 |
|
H5 |
C1 |
H7 |
107.821 |
|
H6 |
C1 |
H7 |
107.812 |
|
H8 |
C2 |
H9 |
106.873 |
|
H10 |
C3 |
H11 |
107.331 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.