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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
B3LYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4492 |
0.0043 |
-0.3430 |
|
0.4593 |
0.0096 |
-0.3292 |
| C2 |
-0.7886 |
-0.6826 |
0.2530 |
|
-0.7795 |
-0.6974 |
0.2406 |
| C3 |
1.7122 |
-0.7917 |
0.0189 |
|
1.7293 |
-0.7491 |
0.0849 |
| C4 |
0.5678 |
1.4675 |
0.1083 |
|
0.5288 |
1.4826 |
0.1001 |
| O5 |
-2.0303 |
-0.1111 |
-0.1620 |
|
-2.0210 |
-0.1635 |
-0.2220 |
| H6 |
0.3272 |
-0.0103 |
-1.4352 |
|
0.3716 |
-0.0262 |
-1.4241 |
| H7 |
1.6472 |
-1.8285 |
-0.3303 |
|
1.7000 |
-1.7929 |
-0.2481 |
| H8 |
2.6028 |
-0.3426 |
-0.4334 |
|
2.6225 |
-0.2859 |
-0.3477 |
| H9 |
1.8688 |
-0.8135 |
1.1050 |
|
1.8527 |
-0.7491 |
1.1755 |
| H10 |
-0.3014 |
2.0623 |
-0.1955 |
|
-0.3445 |
2.0508 |
-0.2404 |
| H11 |
0.6658 |
1.5363 |
1.2000 |
|
0.5913 |
1.5719 |
1.1929 |
| H12 |
1.4501 |
1.9438 |
-0.3329 |
|
1.4127 |
1.9729 |
-0.3221 |
| H13 |
-0.8299 |
-1.7245 |
-0.0799 |
|
-0.7855 |
-1.7454 |
-0.0753 |
| H14 |
-0.7159 |
-0.6896 |
1.3532 |
|
-0.7407 |
-0.6843 |
1.3425 |
| H15 |
-2.1158 |
0.7703 |
0.2221 |
|
-2.1395 |
0.7218 |
0.1440 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5360 |
1.5362 |
1.5358 |
2.4887 |
1.0990 |
2.1897 |
2.1833 |
2.1866 |
2.1956 |
2.1851 |
2.1825 |
2.1666 |
2.1716 |
2.7359 |
| C2 |
1.5360 |
| 2.5141 |
2.5464 |
1.4285 |
2.1323 |
2.7544 |
3.4769 |
2.7937 |
2.8237 |
2.8171 |
3.5005 |
1.0945 |
1.1026 |
1.9681 |
| C3 |
1.5362 |
2.5141 |
| 2.5341 |
3.8081 |
2.1548 |
1.0960 |
1.0952 |
1.0976 |
3.4994 |
2.8124 |
2.7705 |
2.7096 |
2.7724 |
4.1394 |
| C4 |
1.5358 |
2.5464 |
2.5341 |
| 3.0521 |
2.1504 |
3.4960 |
2.7769 |
2.8088 |
1.0961 |
1.0983 |
1.0954 |
3.4897 |
2.8019 |
2.7750 |
| O5 |
2.4887 |
1.4285 |
3.8081 |
3.0521 |
| 2.6811 |
4.0622 |
4.6468 |
4.1595 |
2.7774 |
3.4406 |
4.0453 |
2.0126 |
2.0876 |
0.9653 |
| H6 |
1.0990 |
2.1323 |
2.1548 |
2.1504 |
2.6811 |
| 2.5038 |
2.5085 |
3.0780 |
2.4956 |
3.0742 |
2.5089 |
2.4726 |
3.0536 |
3.0535 |
| H7 |
2.1897 |
2.7544 |
1.0960 |
3.4960 |
4.0622 |
2.5038 |
| 1.7697 |
1.7719 |
4.3536 |
3.8246 |
3.7775 |
2.4920 |
3.1170 |
4.6065 |
| H8 |
2.1833 |
3.4769 |
1.0952 |
2.7769 |
4.6468 |
2.5085 |
1.7697 |
| 1.7684 |
3.7782 |
3.1544 |
2.5625 |
3.7173 |
3.7850 |
4.8922 |
| H9 |
2.1866 |
2.7937 |
1.0976 |
2.8088 |
4.1595 |
3.0780 |
1.7719 |
1.7684 |
| 3.8304 |
2.6416 |
3.1378 |
3.0850 |
2.5995 |
4.3778 |
| H10 |
2.1956 |
2.8237 |
3.4994 |
1.0961 |
2.7774 |
2.4956 |
4.3536 |
3.7782 |
3.8304 |
| 1.7775 |
1.7608 |
3.8253 |
3.1849 |
2.2662 |
| H11 |
2.1851 |
2.8171 |
2.8124 |
1.0983 |
3.4406 |
3.0742 |
3.8246 |
3.1544 |
2.6416 |
1.7775 |
| 1.7694 |
3.8089 |
2.6243 |
3.0463 |
| H12 |
2.1825 |
3.5005 |
2.7705 |
1.0954 |
4.0453 |
2.5089 |
3.7775 |
2.5625 |
3.1378 |
1.7608 |
1.7694 |
| 4.3265 |
3.8038 |
3.7948 |
| H13 |
2.1666 |
1.0945 |
2.7096 |
3.4897 |
2.0126 |
2.4726 |
2.4920 |
3.7173 |
3.0850 |
3.8253 |
3.8089 |
4.3265 |
| 1.7714 |
2.8229 |
| H14 |
2.1716 |
1.1026 |
2.7724 |
2.8019 |
2.0876 |
3.0536 |
3.1170 |
3.7850 |
2.5995 |
3.1849 |
2.6243 |
3.8038 |
1.7714 |
| 2.3174 |
| H15 |
2.7359 |
1.9681 |
4.1394 |
2.7750 |
0.9653 |
3.0535 |
4.6065 |
4.8922 |
4.3778 |
2.2662 |
3.0463 |
3.7948 |
2.8229 |
2.3174 |
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Maximum atom distance is 4.8922Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
114.129 |
|
C2 |
C1 |
C3 |
109.840 |
|
C2 |
C1 |
C4 |
111.981 |
|
C3 |
C1 |
C4 |
111.159 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.760 |
|
C1 |
C2 |
H14 |
109.684 |
|
C1 |
C3 |
H7 |
111.494 |
|
C1 |
C3 |
H8 |
111.026 |
|
C1 |
C3 |
H9 |
111.148 |
|
C1 |
C4 |
H10 |
111.982 |
|
C1 |
C4 |
H11 |
111.018 |
|
C1 |
C4 |
H12 |
110.982 |
|
C2 |
C1 |
H6 |
106.869 |
|
C2 |
O5 |
H15 |
109.068 |
|
C3 |
C1 |
H6 |
108.571 |
|
C4 |
C1 |
H6 |
108.257 |
|
O5 |
C2 |
H13 |
105.050 |
|
O5 |
C2 |
H14 |
110.474 |
|
H7 |
C3 |
H8 |
107.730 |
|
H7 |
C3 |
H9 |
107.756 |
|
H8 |
C3 |
H9 |
107.505 |
|
H10 |
C4 |
H11 |
108.195 |
|
H10 |
C4 |
H12 |
106.925 |
|
H11 |
C4 |
H12 |
107.533 |
|
H13 |
C2 |
H14 |
107.456 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.