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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 C5H12O (1-Pentanol)
1A' CS
1910171554
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N
HF/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3103 |
-2.7848 |
0.0000 |
|
-1.7300 |
2.5453 |
0.0000 |
| H2 |
2.1650 |
-3.1720 |
0.0000 |
|
-1.6283 |
3.4781 |
0.0000 |
| C3 |
1.4055 |
-1.3859 |
0.0000 |
|
-0.4775 |
1.9152 |
0.0000 |
| H4 |
1.9493 |
-1.0435 |
0.8780 |
|
0.0940 |
2.2090 |
0.8780 |
| H5 |
1.9493 |
-1.0435 |
-0.8780 |
|
0.0940 |
2.2090 |
-0.8780 |
| C6 |
0.0054 |
-0.8047 |
0.0000 |
|
-0.6899 |
0.4143 |
0.0000 |
| H7 |
-0.5233 |
-1.1792 |
-0.8710 |
|
-1.2814 |
0.1498 |
-0.8710 |
| H8 |
-0.5233 |
-1.1792 |
0.8710 |
|
-1.2814 |
0.1498 |
0.8710 |
| C9 |
0.0000 |
0.7213 |
0.0000 |
|
0.6209 |
-0.3672 |
0.0000 |
| H10 |
0.5405 |
1.0869 |
0.8704 |
|
1.2107 |
-0.0880 |
0.8704 |
| H11 |
0.5405 |
1.0869 |
-0.8704 |
|
1.2107 |
-0.0880 |
-0.8704 |
| C12 |
-1.4065 |
1.3152 |
0.0000 |
|
0.4161 |
-1.8801 |
0.0000 |
| H13 |
-1.9481 |
0.9525 |
0.8693 |
|
-0.1718 |
-2.1617 |
0.8693 |
| H14 |
-1.9481 |
0.9525 |
-0.8693 |
|
-0.1718 |
-2.1617 |
-0.8693 |
| C15 |
-1.4121 |
2.8406 |
0.0000 |
|
1.7263 |
-2.6613 |
0.0000 |
| H16 |
-0.9069 |
3.2342 |
0.8760 |
|
2.3222 |
-2.4269 |
0.8760 |
| H17 |
-0.9069 |
3.2342 |
-0.8760 |
|
2.3222 |
-2.4269 |
-0.8760 |
| H18 |
-2.4239 |
3.2296 |
0.0000 |
|
1.5461 |
-3.7303 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| O1 |
|
0.9383 |
1.4021 |
2.0521 |
2.0521 |
2.3713 |
2.5882 |
2.5882 |
3.7429 |
4.0423 |
4.0423 |
4.9184 |
5.0339 |
5.0339 |
6.2495 |
6.4739 |
6.4739 |
7.0793 |
| H2 |
0.9383 |
| 1.9409 |
2.3125 |
2.3125 |
3.2043 |
3.4578 |
3.4578 |
4.4547 |
4.6405 |
4.6405 |
5.7350 |
5.8893 |
5.8893 |
6.9962 |
7.1584 |
7.1584 |
7.8764 |
| C3 |
1.4021 |
1.9409 |
|
1.0880 |
1.0880 |
1.5159 |
2.1264 |
2.1264 |
2.5329 |
2.7605 |
2.7605 |
3.8991 |
4.1797 |
4.1797 |
5.0795 |
5.2402 |
5.2402 |
5.9972 |
| H4 |
2.0521 |
2.3125 |
1.0880 |
| 1.7560 |
2.1463 |
3.0317 |
2.4763 |
2.7722 |
2.5541 |
3.0952 |
4.1947 |
4.3788 |
4.7145 |
5.2111 |
5.1436 |
5.4344 |
6.1769 |
| H5 |
2.0521 |
2.3125 |
1.0880 |
1.7560 |
| 2.1463 |
2.4763 |
3.0317 |
2.7722 |
3.0952 |
2.5541 |
4.1947 |
4.7145 |
4.3788 |
5.2111 |
5.4344 |
5.1436 |
6.1769 |
| C6 |
2.3713 |
3.2043 |
1.5159 |
2.1463 |
2.1463 |
|
1.0856 |
1.0856 |
1.5261 |
2.1499 |
2.1499 |
2.5471 |
2.7677 |
2.7677 |
3.9112 |
4.2323 |
4.2323 |
4.7093 |
| H7 |
2.5882 |
3.4578 |
2.1264 |
3.0317 |
2.4763 |
1.0856 |
| 1.7420 |
2.1551 |
3.0495 |
2.5034 |
2.7858 |
3.0989 |
2.5640 |
4.2080 |
4.7621 |
4.4301 |
4.8794 |
| H8 |
2.5882 |
3.4578 |
2.1264 |
2.4763 |
3.0317 |
1.0856 |
1.7420 |
| 2.1551 |
2.5034 |
3.0495 |
2.7858 |
2.5640 |
3.0989 |
4.2080 |
4.4301 |
4.7621 |
4.8794 |
| C9 |
3.7429 |
4.4547 |
2.5329 |
2.7722 |
2.7722 |
1.5261 |
2.1551 |
2.1551 |
|
1.0878 |
1.0878 |
1.5268 |
2.1458 |
2.1458 |
2.5466 |
2.8115 |
2.8115 |
3.4881 |
| H10 |
4.0423 |
4.6405 |
2.7605 |
2.5541 |
3.0952 |
2.1499 |
3.0495 |
2.5034 |
1.0878 |
| 1.7408 |
2.1449 |
2.4923 |
3.0394 |
2.7651 |
2.5896 |
3.1235 |
3.7598 |
| H11 |
4.0423 |
4.6405 |
2.7605 |
3.0952 |
2.5541 |
2.1499 |
2.5034 |
3.0495 |
1.0878 |
1.7408 |
| 2.1449 |
3.0394 |
2.4923 |
2.7651 |
3.1235 |
2.5896 |
3.7598 |
| C12 |
4.9184 |
5.7350 |
3.8991 |
4.1947 |
4.1947 |
2.5471 |
2.7858 |
2.7858 |
1.5268 |
2.1449 |
2.1449 |
|
1.0866 |
1.0866 |
1.5254 |
2.1679 |
2.1679 |
2.1679 |
| H13 |
5.0339 |
5.8893 |
4.1797 |
4.3788 |
4.7145 |
2.7677 |
3.0989 |
2.5640 |
2.1458 |
2.4923 |
3.0394 |
1.0866 |
| 1.7387 |
2.1466 |
2.5080 |
3.0556 |
2.4834 |
| H14 |
5.0339 |
5.8893 |
4.1797 |
4.7145 |
4.3788 |
2.7677 |
2.5640 |
3.0989 |
2.1458 |
3.0394 |
2.4923 |
1.0866 |
1.7387 |
| 2.1466 |
3.0556 |
2.5080 |
2.4834 |
| C15 |
6.2495 |
6.9962 |
5.0795 |
5.2111 |
5.2111 |
3.9112 |
4.2080 |
4.2080 |
2.5466 |
2.7651 |
2.7651 |
1.5254 |
2.1466 |
2.1466 |
|
1.0851 |
1.0851 |
1.0840 |
| H16 |
6.4739 |
7.1584 |
5.2402 |
5.1436 |
5.4344 |
4.2323 |
4.7621 |
4.4301 |
2.8115 |
2.5896 |
3.1235 |
2.1679 |
2.5080 |
3.0556 |
1.0851 |
| 1.7521 |
1.7518 |
| H17 |
6.4739 |
7.1584 |
5.2402 |
5.4344 |
5.1436 |
4.2323 |
4.4301 |
4.7621 |
2.8115 |
3.1235 |
2.5896 |
2.1679 |
3.0556 |
2.5080 |
1.0851 |
1.7521 |
| 1.7518 |
| H18 |
7.0793 |
7.8764 |
5.9972 |
6.1769 |
6.1769 |
4.7093 |
4.8794 |
4.8794 |
3.4881 |
3.7598 |
3.7598 |
2.1679 |
2.4834 |
2.4834 |
1.0840 |
1.7518 |
1.7518 |
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Maximum atom distance is 7.8764Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
C6 |
108.651 |
|
C3 |
C6 |
C9 |
112.746 |
|
C6 |
C9 |
C12 |
113.094 |
|
C9 |
C12 |
C15 |
113.098 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
110.357 |
|
O1 |
C3 |
H5 |
110.357 |
|
H2 |
O1 |
C3 |
110.481 |
|
C3 |
C6 |
H7 |
108.518 |
|
C3 |
C6 |
H8 |
108.518 |
|
H4 |
C3 |
H5 |
107.598 |
|
H4 |
C3 |
C6 |
109.937 |
|
H5 |
C3 |
C6 |
109.937 |
|
C6 |
C9 |
H10 |
109.529 |
|
C6 |
C9 |
H11 |
109.529 |
|
H7 |
C6 |
H8 |
106.711 |
|
H7 |
C6 |
C9 |
110.074 |
|
H8 |
C6 |
C9 |
110.074 |
|
C9 |
C12 |
H13 |
109.229 |
|
C9 |
C12 |
H14 |
109.229 |
|
H10 |
C9 |
H11 |
106.283 |
|
H10 |
C9 |
C12 |
109.088 |
|
H11 |
C9 |
C12 |
109.088 |
|
C12 |
C15 |
H16 |
111.163 |
|
C12 |
C15 |
H17 |
111.163 |
|
C12 |
C15 |
H18 |
111.235 |
|
H13 |
C12 |
H14 |
106.277 |
|
H13 |
C12 |
C15 |
109.390 |
|
H14 |
C12 |
C15 |
109.390 |
|
H16 |
C15 |
H17 |
107.668 |
|
H16 |
C15 |
H18 |
107.720 |
|
H17 |
C15 |
H18 |
107.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.