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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/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4445 |
0.0039 |
-0.3439 |
|
0.4416 |
-0.0057 |
-0.3475 |
C2 |
-0.7875 |
-0.6839 |
0.2404 |
|
-0.8009 |
-0.6661 |
0.2458 |
C3 |
1.7016 |
-0.7834 |
0.0261 |
|
1.6834 |
-0.8223 |
0.0107 |
C4 |
0.5576 |
1.4607 |
0.1065 |
|
0.5918 |
1.4474 |
0.1042 |
O5 |
-2.0034 |
-0.1056 |
-0.1579 |
|
-2.0065 |
-0.0593 |
-0.1414 |
H6 |
0.3351 |
-0.0095 |
-1.4251 |
|
0.3230 |
-0.0146 |
-1.4278 |
H7 |
1.6407 |
-1.8102 |
-0.3197 |
|
1.5960 |
-1.8468 |
-0.3363 |
H8 |
2.5841 |
-0.3369 |
-0.4187 |
|
2.5721 |
-0.3952 |
-0.4406 |
H9 |
1.8499 |
-0.8032 |
1.1025 |
|
1.8400 |
-0.8474 |
1.0858 |
H10 |
-0.2934 |
2.0503 |
-0.2177 |
|
-0.2481 |
2.0569 |
-0.2119 |
H11 |
0.6272 |
1.5309 |
1.1895 |
|
0.6719 |
1.5139 |
1.1867 |
H12 |
1.4443 |
1.9259 |
-0.3101 |
|
1.4854 |
1.8928 |
-0.3190 |
H13 |
-0.8238 |
-1.7103 |
-0.1006 |
|
-0.8637 |
-1.6908 |
-0.0965 |
H14 |
-0.7149 |
-0.7052 |
1.3275 |
|
-0.7199 |
-0.6910 |
1.3322 |
H15 |
-2.1189 |
0.7290 |
0.2605 |
|
-2.0994 |
0.7769 |
0.2792 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.5271 |
1.5288 |
1.5290 |
2.4574 |
1.0868 |
2.1731 |
2.1679 |
2.1722 |
2.1790 |
2.1716 |
2.1667 |
2.1462 |
2.1542 |
2.7317 |
C2 |
1.5271 |
| 2.5003 |
2.5350 |
1.4041 |
2.1187 |
2.7346 |
3.4529 |
2.7772 |
2.8160 |
2.7941 |
3.4777 |
1.0822 |
1.0897 |
1.9415 |
C3 |
1.5288 |
2.5003 |
| 2.5203 |
3.7710 |
2.1383 |
1.0852 |
1.0845 |
1.0867 |
3.4742 |
2.8042 |
2.7422 |
2.6932 |
2.7458 |
4.1157 |
C4 |
1.5290 |
2.5350 |
2.5203 |
| 3.0136 |
2.1347 |
3.4719 |
2.7593 |
2.7906 |
1.0849 |
1.0875 |
1.0845 |
3.4650 |
2.7931 |
2.7790 |
O5 |
2.4574 |
1.4041 |
3.7710 |
3.0136 |
| 2.6615 |
4.0263 |
4.6007 |
4.1138 |
2.7523 |
3.3783 |
4.0045 |
1.9924 |
2.0558 |
0.9407 |
H6 |
1.0868 |
2.1187 |
2.1383 |
2.1347 |
2.6615 |
| 2.4838 |
2.4856 |
3.0518 |
2.4690 |
3.0486 |
2.4939 |
2.4475 |
3.0271 |
3.0674 |
H7 |
2.1731 |
2.7346 |
1.0852 |
3.4719 |
4.0263 |
2.4838 |
| 1.7523 |
1.7551 |
4.3191 |
3.8037 |
3.7413 |
2.4763 |
3.0795 |
4.5737 |
H8 |
2.1679 |
3.4529 |
1.0845 |
2.7593 |
4.6007 |
2.4856 |
1.7523 |
| 1.7523 |
3.7442 |
3.1471 |
2.5359 |
3.6880 |
3.7508 |
4.8699 |
H9 |
2.1722 |
2.7772 |
1.0867 |
2.7906 |
4.1138 |
3.0518 |
1.7551 |
1.7523 |
| 3.8052 |
2.6364 |
3.0997 |
3.0690 |
2.5765 |
4.3368 |
H10 |
2.1790 |
2.8160 |
3.4742 |
1.0849 |
2.7523 |
2.4690 |
4.3191 |
3.7442 |
3.8052 |
| 1.7600 |
1.7446 |
3.7996 |
3.1872 |
2.3037 |
H11 |
2.1716 |
2.7941 |
2.8042 |
1.0875 |
3.3783 |
3.0486 |
3.8037 |
3.1471 |
2.6364 |
1.7600 |
| 1.7528 |
3.7782 |
2.6115 |
3.0078 |
H12 |
2.1667 |
3.4777 |
2.7422 |
1.0845 |
4.0045 |
2.4939 |
3.7413 |
2.5359 |
3.0997 |
1.7446 |
1.7528 |
| 4.2907 |
3.7771 |
3.8019 |
H13 |
2.1462 |
1.0822 |
2.6932 |
3.4650 |
1.9924 |
2.4475 |
2.4763 |
3.6880 |
3.0690 |
3.7996 |
3.7782 |
4.2907 |
| 1.7497 |
2.7853 |
H14 |
2.1542 |
1.0897 |
2.7458 |
2.7931 |
2.0558 |
3.0271 |
3.0795 |
3.7508 |
2.5765 |
3.1872 |
2.6115 |
3.7771 |
1.7497 |
| 2.2730 |
H15 |
2.7317 |
1.9415 |
4.1157 |
2.7790 |
0.9407 |
3.0674 |
4.5737 |
4.8699 |
4.3368 |
2.3037 |
3.0078 |
3.8019 |
2.7853 |
2.2730 |
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Maximum atom distance is 4.8699Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O5 |
113.862 |
|
C2 |
C1 |
C3 |
109.804 |
C2 |
C1 |
C4 |
112.091 |
|
C3 |
C1 |
C4 |
111.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H13 |
109.496 |
|
C1 |
C2 |
H14 |
109.681 |
C1 |
C3 |
H7 |
111.346 |
|
C1 |
C3 |
H8 |
110.965 |
C1 |
C3 |
H9 |
111.180 |
|
C1 |
C4 |
H10 |
111.824 |
C1 |
C4 |
H11 |
111.069 |
|
C1 |
C4 |
H12 |
110.852 |
C2 |
C1 |
H6 |
107.088 |
|
C2 |
O5 |
H15 |
110.220 |
C3 |
C1 |
H6 |
108.493 |
|
C4 |
C1 |
H6 |
108.195 |
O5 |
C2 |
H13 |
105.793 |
|
O5 |
C2 |
H14 |
110.406 |
H7 |
C3 |
H8 |
107.736 |
|
H7 |
C3 |
H9 |
107.824 |
H8 |
C3 |
H9 |
107.623 |
|
H10 |
C4 |
H11 |
108.227 |
H10 |
C4 |
H12 |
107.065 |
|
H11 |
C4 |
H12 |
107.613 |
H13 |
C2 |
H14 |
107.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.