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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 (3-Pentanol)
1A C1
1910171554
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 INChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0087 |
0.0273 |
0.2087 |
|
0.0087 |
0.0188 |
0.2096 |
| C2 |
-1.2806 |
-0.6737 |
-0.2609 |
|
1.2839 |
-0.6558 |
-0.2886 |
| C3 |
1.2600 |
-0.7154 |
-0.2252 |
|
-1.2563 |
-0.7121 |
-0.2540 |
| C4 |
-2.5635 |
-0.0324 |
0.2670 |
|
2.5638 |
-0.0300 |
0.2648 |
| C5 |
2.5542 |
-0.0503 |
0.2446 |
|
-2.5538 |
-0.0736 |
0.2430 |
| O6 |
-0.0497 |
1.3619 |
-0.3286 |
|
0.0425 |
1.3745 |
-0.2725 |
| H7 |
-0.0238 |
0.0792 |
1.3181 |
|
0.0240 |
0.0252 |
1.3202 |
| H8 |
-1.2265 |
-1.7291 |
0.0501 |
|
1.2355 |
-1.7233 |
-0.0211 |
| H9 |
-1.2812 |
-0.6680 |
-1.3633 |
|
1.2840 |
-0.6049 |
-1.3899 |
| H10 |
1.2546 |
-0.7946 |
-1.3243 |
|
-1.2511 |
-0.7461 |
-1.3555 |
| H11 |
1.2093 |
-1.7432 |
0.1700 |
|
-1.2002 |
-1.7550 |
0.0987 |
| H12 |
-3.4540 |
-0.5480 |
-0.1183 |
|
3.4568 |
-0.5247 |
-0.1415 |
| H13 |
-2.6042 |
-0.0732 |
1.3660 |
|
2.6051 |
-0.1156 |
1.3612 |
| H14 |
-2.6212 |
1.0218 |
-0.0323 |
|
2.6158 |
1.0359 |
0.0090 |
| H15 |
3.4353 |
-0.6332 |
-0.0561 |
|
-3.4320 |
-0.6482 |
-0.0812 |
| H16 |
2.6754 |
0.9538 |
-0.1898 |
|
-2.6803 |
0.9469 |
-0.1499 |
| H17 |
2.5802 |
0.0471 |
1.3409 |
|
-2.5798 |
-0.0214 |
1.3424 |
| H18 |
0.6862 |
1.8585 |
0.0628 |
|
-0.6958 |
1.8508 |
0.1391 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5263 |
1.5328 |
2.5562 |
2.5643 |
1.4393 |
1.1107 |
2.1431 |
2.1387 |
2.1498 |
2.1494 |
3.5083 |
2.8436 |
2.8057 |
3.5168 |
2.8673 |
2.8258 |
1.9640 |
| C2 |
1.5263 |
| 2.5411 |
1.5284 |
3.9178 |
2.3798 |
2.1540 |
1.1016 |
1.1024 |
2.7518 |
2.7439 |
2.1818 |
2.1816 |
2.1736 |
4.7205 |
4.2782 |
4.2416 |
3.2226 |
| C3 |
1.5328 |
2.5411 |
| 3.9151 |
1.5291 |
2.4579 |
2.1590 |
2.6992 |
2.7848 |
1.1020 |
1.1024 |
4.7182 |
4.2280 |
4.2566 |
2.1834 |
2.1888 |
2.1857 |
2.6528 |
| C4 |
2.5562 |
1.5284 |
3.9151 |
| 5.1178 |
2.9357 |
2.7510 |
2.1710 |
2.1694 |
4.2061 |
4.1438 |
1.0987 |
1.1005 |
1.0974 |
6.0375 |
5.3505 |
5.2553 |
3.7653 |
| C5 |
2.5643 |
3.9178 |
1.5291 |
5.1178 |
| 3.0172 |
2.7955 |
4.1412 |
4.2044 |
2.1689 |
2.1634 |
6.0397 |
5.2789 |
5.2925 |
1.0985 |
1.1007 |
1.1010 |
2.6770 |
| O6 |
1.4393 |
2.3798 |
2.4579 |
2.9357 |
3.0172 |
| 2.0875 |
3.3290 |
2.5900 |
2.7098 |
3.3876 |
3.9091 |
3.3847 |
2.6107 |
4.0250 |
2.7590 |
3.3813 |
0.9702 |
| H7 |
1.1107 |
2.1540 |
2.1590 |
2.7510 |
2.7955 |
2.0875 |
| 2.5148 |
3.0544 |
3.0627 |
2.4819 |
3.7714 |
2.5853 |
3.0755 |
3.7896 |
3.2131 |
2.6043 |
2.2903 |
| H8 |
2.1431 |
1.1016 |
2.6992 |
2.1710 |
4.1412 |
3.3290 |
2.5148 |
| 1.7682 |
2.9863 |
2.4388 |
2.5269 |
2.5242 |
3.0853 |
4.7900 |
4.7413 |
4.3945 |
4.0656 |
| H9 |
2.1387 |
1.1024 |
2.7848 |
2.1694 |
4.2044 |
2.5900 |
3.0544 |
1.7682 |
| 2.5393 |
3.1160 |
2.5071 |
3.0908 |
2.5343 |
4.8944 |
4.4342 |
4.7681 |
3.5054 |
| H10 |
2.1498 |
2.7518 |
1.1020 |
4.2061 |
2.1689 |
2.7098 |
3.0627 |
2.9863 |
2.5393 |
| 1.7706 |
4.8669 |
4.7590 |
4.4711 |
2.5278 |
2.5224 |
3.0934 |
3.0473 |
| H11 |
2.1494 |
2.7439 |
1.1024 |
4.1438 |
2.1634 |
3.3876 |
2.4819 |
2.4388 |
3.1160 |
1.7706 |
| 4.8227 |
4.3315 |
4.7286 |
2.4976 |
3.0907 |
2.5408 |
3.6411 |
| H12 |
3.5083 |
2.1818 |
4.7182 |
1.0987 |
6.0397 |
3.9091 |
3.7714 |
2.5269 |
2.5071 |
4.8669 |
4.8227 |
| 1.7750 |
1.7791 |
6.8901 |
6.3111 |
6.2366 |
4.7922 |
| H13 |
2.8436 |
2.1816 |
4.2280 |
1.1005 |
5.2789 |
3.3847 |
2.5853 |
2.5242 |
3.0908 |
4.7590 |
4.3315 |
1.7750 |
| 1.7761 |
6.2299 |
5.5990 |
5.1858 |
4.0319 |
| H14 |
2.8057 |
2.1736 |
4.2566 |
1.0974 |
5.2925 |
2.6107 |
3.0755 |
3.0853 |
2.5343 |
4.4711 |
4.7286 |
1.7791 |
1.7761 |
| 6.2786 |
5.2993 |
5.4672 |
3.4129 |
| H15 |
3.5168 |
4.7205 |
2.1834 |
6.0375 |
1.0985 |
4.0250 |
3.7896 |
4.7900 |
4.8944 |
2.5278 |
2.4976 |
6.8901 |
6.2299 |
6.2786 |
| 1.7647 |
1.7736 |
3.7122 |
| H16 |
2.8673 |
4.2782 |
2.1888 |
5.3505 |
1.1007 |
2.7590 |
3.2131 |
4.7413 |
4.4342 |
2.5224 |
3.0907 |
6.3111 |
5.5990 |
5.2993 |
1.7647 |
| 1.7817 |
2.1998 |
| H17 |
2.8258 |
4.2416 |
2.1857 |
5.2553 |
1.1010 |
3.3813 |
2.6043 |
4.3945 |
4.7681 |
3.0934 |
2.5408 |
6.2366 |
5.1858 |
5.4672 |
1.7736 |
1.7817 |
| 2.9159 |
| H18 |
1.9640 |
3.2226 |
2.6528 |
3.7653 |
2.6770 |
0.9702 |
2.2903 |
4.0656 |
3.5054 |
3.0473 |
3.6411 |
4.7922 |
4.0319 |
3.4129 |
3.7122 |
2.1998 |
2.9159 |
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Maximum atom distance is 6.8901Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.609 |
|
C1 |
C3 |
C5 |
113.757 |
|
C2 |
C1 |
C3 |
112.339 |
|
C2 |
C1 |
O6 |
106.695 |
|
C3 |
C1 |
O6 |
111.544 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.195 |
|
C1 |
C2 |
H9 |
107.806 |
|
C1 |
C3 |
H10 |
108.248 |
|
C1 |
C3 |
H11 |
108.198 |
|
C1 |
O6 |
H18 |
107.599 |
|
C2 |
C1 |
H7 |
108.511 |
|
C2 |
C4 |
H12 |
111.241 |
|
C2 |
C4 |
H13 |
111.122 |
|
C2 |
C4 |
H14 |
110.669 |
|
C3 |
C1 |
H7 |
108.457 |
|
C3 |
C5 |
H15 |
111.348 |
|
C3 |
C5 |
H16 |
111.635 |
|
C3 |
C5 |
H17 |
111.374 |
|
C4 |
C2 |
H8 |
110.223 |
|
C4 |
C2 |
H9 |
110.046 |
|
C5 |
C3 |
H10 |
109.988 |
|
C5 |
C3 |
H11 |
109.529 |
|
O6 |
C1 |
H7 |
109.217 |
|
H8 |
C2 |
H9 |
106.696 |
|
H10 |
C3 |
H11 |
106.877 |
|
H12 |
C4 |
H13 |
107.631 |
|
H12 |
C4 |
H14 |
108.217 |
|
H13 |
C4 |
H14 |
107.819 |
|
H15 |
C5 |
H16 |
106.721 |
|
H15 |
C5 |
H17 |
107.492 |
|
H16 |
C5 |
H17 |
108.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.