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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
HF/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4515 |
0.0040 |
-0.3511 |
|
-0.4546 |
0.0151 |
-0.3468 |
| C2 |
-0.7798 |
-0.6971 |
0.2570 |
|
0.7654 |
-0.7156 |
0.2491 |
| C3 |
1.7293 |
-0.7843 |
0.0216 |
|
-1.7471 |
-0.7431 |
0.0375 |
| C4 |
0.5609 |
1.4762 |
0.1100 |
|
-0.5247 |
1.4890 |
0.1164 |
| O5 |
-2.0331 |
-0.1099 |
-0.1692 |
|
2.0282 |
-0.1579 |
-0.1886 |
| H6 |
0.3314 |
-0.0122 |
-1.4344 |
|
-0.3452 |
-0.0030 |
-1.4312 |
| H7 |
1.6738 |
-1.8180 |
-0.3230 |
|
-1.7194 |
-1.7775 |
-0.3084 |
| H8 |
2.6109 |
-0.3299 |
-0.4305 |
|
-2.6220 |
-0.2675 |
-0.4059 |
| H9 |
1.8813 |
-0.7984 |
1.1034 |
|
-1.8891 |
-0.7546 |
1.1207 |
| H10 |
-0.3015 |
2.0644 |
-0.2063 |
|
0.3484 |
2.0568 |
-0.2076 |
| H11 |
0.6408 |
1.5405 |
1.1984 |
|
-0.5927 |
1.5541 |
1.2055 |
| H12 |
1.4468 |
1.9487 |
-0.3148 |
|
-1.4031 |
1.9827 |
-0.2996 |
| H13 |
-0.8305 |
-1.7269 |
-0.0797 |
|
0.7886 |
-1.7461 |
-0.0889 |
| H14 |
-0.7196 |
-0.6968 |
1.3481 |
|
0.7156 |
-0.7149 |
1.3407 |
| H15 |
-2.2402 |
0.7143 |
0.2679 |
|
2.2589 |
0.6607 |
0.2471 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5419 |
1.5469 |
1.5466 |
2.4939 |
1.0901 |
2.1942 |
2.1865 |
2.1918 |
2.1984 |
2.1903 |
2.1849 |
2.1711 |
2.1795 |
2.8518 |
| C2 |
1.5419 |
| 2.5216 |
2.5578 |
1.4482 |
2.1365 |
2.7591 |
3.4791 |
2.7943 |
2.8406 |
2.8126 |
3.5050 |
1.0847 |
1.0928 |
2.0310 |
| C3 |
1.5469 |
2.5216 |
| 2.5461 |
3.8271 |
2.1611 |
1.0911 |
1.0900 |
1.0926 |
3.5058 |
2.8238 |
2.7680 |
2.7298 |
2.7864 |
4.2500 |
| C4 |
1.5466 |
2.5578 |
2.5461 |
| 3.0533 |
2.1572 |
3.5040 |
2.7851 |
2.8115 |
1.0907 |
1.0933 |
1.0902 |
3.4975 |
2.8097 |
2.9071 |
| O5 |
2.4939 |
1.4482 |
3.8271 |
3.0533 |
| 2.6835 |
4.0844 |
4.6566 |
4.1733 |
2.7798 |
3.4270 |
4.0459 |
2.0172 |
2.0910 |
0.9556 |
| H6 |
1.0901 |
2.1365 |
2.1611 |
2.1572 |
2.6835 |
| 2.5096 |
2.5110 |
3.0759 |
2.4942 |
3.0722 |
2.5185 |
2.4750 |
3.0522 |
3.1684 |
| H7 |
2.1942 |
2.7591 |
1.0911 |
3.5040 |
4.0844 |
2.5096 |
| 1.7619 |
1.7656 |
4.3575 |
3.8289 |
3.7735 |
2.5178 |
3.1270 |
4.6990 |
| H8 |
2.1865 |
3.4791 |
1.0900 |
2.7851 |
4.6566 |
2.5110 |
1.7619 |
| 1.7621 |
3.7769 |
3.1675 |
2.5613 |
3.7308 |
3.7935 |
5.0111 |
| H9 |
2.1918 |
2.7943 |
1.0926 |
2.8115 |
4.1733 |
3.0759 |
1.7656 |
1.7621 |
| 3.8308 |
2.6492 |
3.1220 |
3.1010 |
2.6143 |
4.4691 |
| H10 |
2.1984 |
2.8406 |
3.5058 |
1.0907 |
2.7798 |
2.4942 |
4.3575 |
3.7769 |
3.8308 |
| 1.7707 |
1.7555 |
3.8301 |
3.1961 |
2.4096 |
| H11 |
2.1903 |
2.8126 |
2.8238 |
1.0933 |
3.4270 |
3.0722 |
3.8289 |
3.1675 |
2.6492 |
1.7707 |
| 1.7624 |
3.8045 |
2.6227 |
3.1383 |
| H12 |
2.1849 |
3.5050 |
2.7680 |
1.0902 |
4.0459 |
2.5185 |
3.7735 |
2.5613 |
3.1220 |
1.7555 |
1.7624 |
| 4.3304 |
3.8023 |
3.9316 |
| H13 |
2.1711 |
1.0847 |
2.7298 |
3.4975 |
2.0172 |
2.4750 |
2.5178 |
3.7308 |
3.1010 |
3.8301 |
3.8045 |
4.3304 |
| 1.7642 |
2.8403 |
| H14 |
2.1795 |
1.0928 |
2.7864 |
2.8097 |
2.0910 |
3.0522 |
3.1270 |
3.7935 |
2.6143 |
3.1961 |
2.6227 |
3.8023 |
1.7642 |
| 2.3389 |
| H15 |
2.8518 |
2.0310 |
4.2500 |
2.9071 |
0.9556 |
3.1684 |
4.6990 |
5.0111 |
4.4691 |
2.4096 |
3.1383 |
3.9316 |
2.8403 |
2.3389 |
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Maximum atom distance is 5.0111Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
112.996 |
|
C2 |
C1 |
C3 |
109.443 |
|
C2 |
C1 |
C4 |
111.822 |
|
C3 |
C1 |
C4 |
110.783 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.283 |
|
C1 |
C2 |
H14 |
110.468 |
|
C1 |
C3 |
H7 |
111.387 |
|
C1 |
C3 |
H8 |
110.838 |
|
C1 |
C3 |
H9 |
111.106 |
|
C1 |
C4 |
H10 |
111.774 |
|
C1 |
C4 |
H11 |
110.973 |
|
C1 |
C4 |
H12 |
110.722 |
|
C2 |
C1 |
H6 |
107.288 |
|
C2 |
O5 |
H15 |
113.739 |
|
C3 |
C1 |
H6 |
108.837 |
|
C4 |
C1 |
H6 |
108.558 |
|
O5 |
C2 |
H13 |
104.659 |
|
O5 |
C2 |
H14 |
109.963 |
|
H7 |
C3 |
H8 |
107.765 |
|
H7 |
C3 |
H9 |
107.913 |
|
H8 |
C3 |
H9 |
107.671 |
|
H10 |
C4 |
H11 |
108.348 |
|
H10 |
C4 |
H12 |
107.210 |
|
H11 |
C4 |
H12 |
107.639 |
|
H13 |
C2 |
H14 |
108.229 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.