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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 C4H10O (1-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-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 |
0.4497 |
0.0036 |
-0.3417 |
|
-0.4523 |
0.0146 |
-0.3380 |
| C2 |
-0.7831 |
-0.6931 |
0.2414 |
|
0.7681 |
-0.7119 |
0.2346 |
| C3 |
1.7160 |
-0.7686 |
0.0233 |
|
-1.7338 |
-0.7269 |
0.0373 |
| C4 |
0.5355 |
1.4622 |
0.1065 |
|
-0.4991 |
1.4746 |
0.1114 |
| O5 |
-2.0114 |
-0.1164 |
-0.1573 |
|
2.0067 |
-0.1648 |
-0.1741 |
| H6 |
0.3304 |
-0.0102 |
-1.4409 |
|
-0.3425 |
-0.0015 |
-1.4381 |
| H7 |
1.6698 |
-1.8116 |
-0.3296 |
|
-1.7157 |
-1.7706 |
-0.3163 |
| H8 |
2.6099 |
-0.3050 |
-0.4227 |
|
-2.6199 |
-0.2418 |
-0.4011 |
| H9 |
1.8676 |
-0.7928 |
1.1164 |
|
-1.8769 |
-0.7481 |
1.1316 |
| H10 |
-0.3612 |
2.0318 |
-0.1881 |
|
0.4086 |
2.0226 |
-0.1905 |
| H11 |
0.6446 |
1.5373 |
1.2031 |
|
-0.5972 |
1.5518 |
1.2089 |
| H12 |
1.4006 |
1.9710 |
-0.3473 |
|
-1.3555 |
2.0044 |
-0.3350 |
| H13 |
-0.8164 |
-1.7365 |
-0.1120 |
|
0.7733 |
-1.7557 |
-0.1193 |
| H14 |
-0.6929 |
-0.7326 |
1.3485 |
|
0.6862 |
-0.7498 |
1.3424 |
| H15 |
-2.0691 |
0.7550 |
0.2547 |
|
2.0887 |
0.7047 |
0.2377 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5314 |
1.5274 |
1.5283 |
2.4709 |
1.1057 |
2.1872 |
2.1836 |
2.1842 |
2.1897 |
2.1856 |
2.1851 |
2.1642 |
2.1689 |
2.6953 |
| C2 |
1.5314 |
| 2.5097 |
2.5303 |
1.4143 |
2.1299 |
2.7557 |
3.4791 |
2.7932 |
2.7906 |
2.8174 |
3.4946 |
1.1021 |
1.1114 |
1.9367 |
| C3 |
1.5274 |
2.5097 |
| 2.5252 |
3.7883 |
2.1538 |
1.1021 |
1.1013 |
1.1038 |
3.4931 |
2.8030 |
2.7824 |
2.7144 |
2.7495 |
4.0867 |
| C4 |
1.5283 |
2.5303 |
2.5252 |
| 3.0081 |
2.1459 |
3.4921 |
2.7760 |
2.8070 |
1.1025 |
1.1045 |
1.1014 |
3.4795 |
2.8051 |
2.7029 |
| O5 |
2.4709 |
1.4143 |
3.7883 |
3.0081 |
| 2.6726 |
4.0564 |
4.6328 |
4.1385 |
2.7090 |
3.4117 |
4.0044 |
2.0137 |
2.0942 |
0.9657 |
| H6 |
1.1057 |
2.1299 |
2.1538 |
2.1459 |
2.6726 |
| 2.5048 |
2.5139 |
3.0847 |
2.4936 |
3.0797 |
2.5033 |
2.4620 |
3.0577 |
3.0362 |
| H7 |
2.1872 |
2.7557 |
1.1021 |
3.4921 |
4.0564 |
2.5048 |
| 1.7783 |
1.7799 |
4.3494 |
3.8230 |
3.7922 |
2.4968 |
3.0923 |
4.5725 |
| H8 |
2.1836 |
3.4791 |
1.1013 |
2.7760 |
4.6328 |
2.5139 |
1.7783 |
| 1.7770 |
3.7873 |
3.1464 |
2.5784 |
3.7263 |
3.7720 |
4.8451 |
| H9 |
2.1842 |
2.7932 |
1.1038 |
2.8070 |
4.1385 |
3.0847 |
1.7799 |
1.7770 |
| 3.8273 |
2.6331 |
3.1621 |
3.0989 |
2.5717 |
4.3169 |
| H10 |
2.1897 |
2.7906 |
3.4931 |
1.1025 |
2.7090 |
2.4936 |
4.3494 |
3.7873 |
3.8273 |
| 1.7865 |
1.7701 |
3.7965 |
3.1801 |
2.1778 |
| H11 |
2.1856 |
2.8174 |
2.8030 |
1.1045 |
3.4117 |
3.0797 |
3.8230 |
3.1464 |
2.6331 |
1.7865 |
| 1.7785 |
3.8186 |
2.6386 |
2.9791 |
| H12 |
2.1851 |
3.4946 |
2.7824 |
1.1014 |
4.0044 |
2.5033 |
3.7922 |
2.5784 |
3.1621 |
1.7701 |
1.7785 |
| 4.3262 |
3.8167 |
3.7255 |
| H13 |
2.1642 |
1.1021 |
2.7144 |
3.4795 |
2.0137 |
2.4620 |
2.4968 |
3.7263 |
3.0989 |
3.7965 |
3.8186 |
4.3262 |
| 1.7765 |
2.8127 |
| H14 |
2.1689 |
1.1114 |
2.7495 |
2.8051 |
2.0942 |
3.0577 |
3.0923 |
3.7720 |
2.5717 |
3.1801 |
2.6386 |
3.8167 |
1.7765 |
| 2.3028 |
| H15 |
2.6953 |
1.9367 |
4.0867 |
2.7029 |
0.9657 |
3.0362 |
4.5725 |
4.8451 |
4.3169 |
2.1778 |
2.9791 |
3.7255 |
2.8127 |
2.3028 |
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Maximum atom distance is 4.8451Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.970 |
|
C2 |
C1 |
C3 |
110.266 |
|
C2 |
C1 |
C4 |
111.574 |
|
C3 |
C1 |
C4 |
111.460 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.448 |
|
C1 |
C2 |
H14 |
109.272 |
|
C1 |
C3 |
H7 |
111.543 |
|
C1 |
C3 |
H8 |
111.308 |
|
C1 |
C3 |
H9 |
111.204 |
|
C1 |
C4 |
H10 |
111.657 |
|
C1 |
C4 |
H11 |
111.201 |
|
C1 |
C4 |
H12 |
111.351 |
|
C2 |
C1 |
H6 |
106.615 |
|
C2 |
O5 |
H15 |
107.428 |
|
C3 |
C1 |
H6 |
108.705 |
|
C4 |
C1 |
H6 |
108.034 |
|
O5 |
C2 |
H13 |
105.632 |
|
O5 |
C2 |
H14 |
111.457 |
|
H7 |
C3 |
H8 |
107.618 |
|
H7 |
C3 |
H9 |
107.580 |
|
H8 |
C3 |
H9 |
107.383 |
|
H10 |
C4 |
H11 |
108.088 |
|
H10 |
C4 |
H12 |
106.867 |
|
H11 |
C4 |
H12 |
107.460 |
|
H13 |
C2 |
H14 |
106.749 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.