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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 C3H7OH (1-Propanol)
1A C1
1910171554
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5371 |
-0.5129 |
0.1284 |
|
1.5513 |
-0.4566 |
0.1654 |
| C2 |
-0.6316 |
0.6418 |
-0.2854 |
|
0.6140 |
0.6533 |
-0.2975 |
| C3 |
0.7711 |
0.5408 |
0.2891 |
|
-0.7927 |
0.5234 |
0.2612 |
| O4 |
1.3757 |
-0.6357 |
-0.2211 |
|
-1.3505 |
-0.6883 |
-0.2189 |
| H5 |
-2.5273 |
-0.4377 |
-0.3472 |
|
2.5452 |
-0.3633 |
-0.2991 |
| H6 |
-1.6909 |
-0.5285 |
1.2207 |
|
1.6897 |
-0.4323 |
1.2596 |
| H7 |
-1.0885 |
-1.4750 |
-0.1597 |
|
1.1391 |
-1.4419 |
-0.0975 |
| H8 |
-0.5487 |
0.6795 |
-1.3857 |
|
0.5458 |
0.6532 |
-1.3994 |
| H9 |
-1.0666 |
1.6063 |
0.0301 |
|
1.0121 |
1.6414 |
-0.0074 |
| H10 |
0.7164 |
0.5162 |
1.3980 |
|
-0.7533 |
0.5360 |
1.3710 |
| H11 |
1.3524 |
1.4434 |
0.0104 |
|
-1.3996 |
1.3967 |
-0.0542 |
| H12 |
2.2337 |
-0.7367 |
0.2091 |
|
-2.2108 |
-0.8044 |
0.2028 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5247 |
2.5425 |
2.9363 |
1.1011 |
1.1031 |
1.1000 |
2.1660 |
2.1730 |
2.7838 |
3.4915 |
3.7784 |
| C2 |
1.5247 |
|
1.5192 |
2.3802 |
2.1825 |
2.1818 |
2.1693 |
1.1041 |
1.1040 |
2.1603 |
2.1602 |
3.2179 |
| C3 |
2.5425 |
1.5192 |
|
1.4177 |
3.4989 |
2.8412 |
2.7790 |
2.1369 |
2.1399 |
1.1105 |
1.1092 |
1.9436 |
| O4 |
2.9363 |
2.3802 |
1.4177 |
| 3.9101 |
3.3902 |
2.6039 |
2.6056 |
3.3247 |
2.0936 |
2.0921 |
0.9651 |
| H5 |
1.1011 |
2.1825 |
3.4989 |
3.9101 |
| 1.7794 |
1.7836 |
2.4983 |
2.5405 |
3.8050 |
4.3266 |
4.8028 |
| H6 |
1.1031 |
2.1818 |
2.8412 |
3.3902 |
1.7794 |
| 1.7788 |
3.0915 |
2.5228 |
2.6302 |
3.8229 |
4.0582 |
| H7 |
1.1000 |
2.1693 |
2.7790 |
2.6039 |
1.7836 |
1.7788 |
| 2.5370 |
3.0872 |
3.1064 |
3.8085 |
3.4232 |
| H8 |
2.1660 |
1.1041 |
2.1369 |
2.6056 |
2.4983 |
3.0915 |
2.5370 |
| 1.7697 |
3.0621 |
2.4794 |
3.5058 |
| H9 |
2.1730 |
1.1040 |
2.1399 |
3.3247 |
2.5405 |
2.5228 |
3.0872 |
1.7697 |
| 2.4977 |
2.4245 |
4.0513 |
| H10 |
2.7838 |
2.1603 |
1.1105 |
2.0936 |
3.8050 |
2.6302 |
3.1064 |
3.0621 |
2.4977 |
| 1.7859 |
2.2990 |
| H11 |
3.4915 |
2.1602 |
1.1092 |
2.0921 |
4.3266 |
3.8229 |
3.8085 |
2.4794 |
2.4245 |
1.7859 |
| 2.3598 |
| H12 |
3.7784 |
3.2179 |
1.9436 |
0.9651 |
4.8028 |
4.0582 |
3.4232 |
3.5058 |
4.0513 |
2.2990 |
2.3598 |
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Maximum atom distance is 4.8028Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.286 |
|
C2 |
C3 |
O4 |
108.231 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.932 |
|
C1 |
C2 |
H9 |
110.489 |
|
C2 |
C1 |
H5 |
111.415 |
|
C2 |
C1 |
H6 |
111.235 |
|
C2 |
C1 |
H7 |
110.433 |
|
C2 |
C3 |
H10 |
109.493 |
|
C2 |
C3 |
H11 |
109.557 |
|
C3 |
C2 |
H8 |
108.051 |
|
C3 |
C2 |
H9 |
108.287 |
|
C3 |
O4 |
H12 |
107.791 |
|
O4 |
C3 |
H10 |
111.223 |
|
O4 |
C3 |
H11 |
111.183 |
|
H5 |
C1 |
H6 |
107.660 |
|
H5 |
C1 |
H7 |
108.262 |
|
H6 |
C1 |
H7 |
107.688 |
|
H8 |
C2 |
H9 |
106.539 |
|
H10 |
C3 |
H11 |
107.138 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.