|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H10O (2-Pentanone)
1A' CS
1910171554
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 INChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4111 |
1.3463 |
0.0000 |
|
2.7505 |
-0.2463 |
0.0000 |
| C2 |
-1.4640 |
0.1520 |
0.0000 |
|
1.3988 |
0.4581 |
0.0000 |
| C3 |
0.0000 |
0.5688 |
0.0000 |
|
0.2319 |
-0.5194 |
0.0000 |
| C4 |
0.9881 |
-0.5801 |
0.0000 |
|
-1.1388 |
0.1269 |
0.0000 |
| C5 |
2.4496 |
-0.1948 |
0.0000 |
|
-2.3161 |
-0.8208 |
0.0000 |
| O6 |
0.6272 |
-1.7385 |
0.0000 |
|
-1.2815 |
1.3318 |
0.0000 |
| H7 |
-3.4545 |
1.0321 |
0.0000 |
|
3.5752 |
0.4659 |
0.0000 |
| H8 |
-2.2592 |
1.9746 |
0.8789 |
|
2.8680 |
-0.8820 |
0.8789 |
| H9 |
-2.2592 |
1.9746 |
-0.8789 |
|
2.8680 |
-0.8820 |
-0.8789 |
| H10 |
-1.6544 |
-0.4807 |
0.8675 |
|
1.3147 |
1.1134 |
0.8675 |
| H11 |
-1.6544 |
-0.4807 |
-0.8675 |
|
1.3147 |
1.1134 |
-0.8675 |
| H12 |
0.2208 |
1.1969 |
-0.8688 |
|
0.2864 |
-1.1829 |
-0.8688 |
| H13 |
0.2208 |
1.1969 |
0.8688 |
|
0.2864 |
-1.1829 |
0.8688 |
| H14 |
3.0805 |
-1.0793 |
0.0000 |
|
-3.2529 |
-0.2704 |
0.0000 |
| H15 |
2.6833 |
0.4105 |
-0.8771 |
|
-2.2828 |
-1.4688 |
-0.8771 |
| H16 |
2.6833 |
0.4105 |
0.8771 |
|
-2.2828 |
-1.4688 |
0.8771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5242 |
2.5333 |
3.9071 |
5.0991 |
4.3298 |
1.0897 |
1.0911 |
1.0911 |
2.1594 |
2.1594 |
2.7756 |
2.7756 |
6.0034 |
5.2533 |
5.2533 |
| C2 |
1.5242 |
|
1.5222 |
2.5591 |
3.9289 |
2.8191 |
2.1764 |
2.1741 |
2.1741 |
1.0904 |
1.0904 |
2.1645 |
2.1645 |
4.7083 |
4.2469 |
4.2469 |
| C3 |
2.5333 |
1.5222 |
|
1.5154 |
2.5658 |
2.3911 |
3.4855 |
2.8023 |
2.8023 |
2.1426 |
2.1426 |
1.0946 |
1.0946 |
3.4936 |
2.8274 |
2.8274 |
| C4 |
3.9071 |
2.5591 |
1.5154 |
|
1.5114 |
1.2133 |
4.7261 |
4.2242 |
4.2242 |
2.7830 |
2.7830 |
2.1217 |
2.1217 |
2.1511 |
2.1504 |
2.1504 |
| C5 |
5.0991 |
3.9289 |
2.5658 |
1.5114 |
| 2.3883 |
6.0302 |
5.2584 |
5.2584 |
4.2043 |
4.2043 |
2.7675 |
2.7675 |
1.0865 |
1.0910 |
1.0910 |
| O6 |
4.3298 |
2.8191 |
2.3911 |
1.2133 |
2.3883 |
| 4.9333 |
4.7845 |
4.7845 |
2.7460 |
2.7460 |
3.0882 |
3.0882 |
2.5403 |
3.1008 |
3.1008 |
| H7 |
1.0897 |
2.1764 |
3.4855 |
4.7261 |
6.0302 |
4.9333 |
| 1.7578 |
1.7578 |
2.5064 |
2.5064 |
3.7802 |
3.7802 |
6.8676 |
6.2312 |
6.2312 |
| H8 |
1.0911 |
2.1741 |
2.8023 |
4.2242 |
5.2584 |
4.7845 |
1.7578 |
| 1.7579 |
2.5288 |
3.0732 |
3.1320 |
2.5991 |
6.2138 |
5.4734 |
5.1840 |
| H9 |
1.0911 |
2.1741 |
2.8023 |
4.2242 |
5.2584 |
4.7845 |
1.7578 |
1.7579 |
| 3.0732 |
2.5288 |
2.5991 |
3.1320 |
6.2138 |
5.1840 |
5.4734 |
| H10 |
2.1594 |
1.0904 |
2.1426 |
2.7830 |
4.2043 |
2.7460 |
2.5064 |
2.5288 |
3.0732 |
| 1.7349 |
3.0570 |
2.5161 |
4.8507 |
4.7595 |
4.4282 |
| H11 |
2.1594 |
1.0904 |
2.1426 |
2.7830 |
4.2043 |
2.7460 |
2.5064 |
3.0732 |
2.5288 |
1.7349 |
| 2.5161 |
3.0570 |
4.8507 |
4.4282 |
4.7595 |
| H12 |
2.7756 |
2.1645 |
1.0946 |
2.1217 |
2.7675 |
3.0882 |
3.7802 |
3.1320 |
2.5991 |
3.0570 |
2.5161 |
| 1.7375 |
3.7568 |
2.5850 |
3.1193 |
| H13 |
2.7756 |
2.1645 |
1.0946 |
2.1217 |
2.7675 |
3.0882 |
3.7802 |
2.5991 |
3.1320 |
2.5161 |
3.0570 |
1.7375 |
| 3.7568 |
3.1193 |
2.5850 |
| H14 |
6.0034 |
4.7083 |
3.4936 |
2.1511 |
1.0865 |
2.5403 |
6.8676 |
6.2138 |
6.2138 |
4.8507 |
4.8507 |
3.7568 |
3.7568 |
| 1.7738 |
1.7738 |
| H15 |
5.2533 |
4.2469 |
2.8274 |
2.1504 |
1.0910 |
3.1008 |
6.2312 |
5.4734 |
5.1840 |
4.7595 |
4.4282 |
2.5850 |
3.1193 |
1.7738 |
| 1.7541 |
| H16 |
5.2533 |
4.2469 |
2.8274 |
2.1504 |
1.0910 |
3.1008 |
6.2312 |
5.1840 |
5.4734 |
4.4282 |
4.7595 |
3.1193 |
2.5850 |
1.7738 |
1.7541 |
|
Maximum atom distance is 6.8676Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.523 |
|
C2 |
C3 |
C4 |
114.805 |
|
C3 |
C4 |
C5 |
115.924 |
|
C3 |
C4 |
O6 |
122.003 |
|
C5 |
C4 |
O6 |
122.073 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.253 |
|
C1 |
C2 |
H11 |
110.253 |
|
C2 |
C1 |
H7 |
111.659 |
|
C2 |
C1 |
H8 |
111.392 |
|
C2 |
C1 |
H9 |
111.392 |
|
C2 |
C3 |
H12 |
110.556 |
|
C2 |
C3 |
H13 |
110.556 |
|
C3 |
C2 |
H10 |
109.072 |
|
C3 |
C2 |
H11 |
109.072 |
|
C4 |
C3 |
H12 |
107.673 |
|
C4 |
C3 |
H13 |
107.673 |
|
C4 |
C5 |
H14 |
110.729 |
|
C4 |
C5 |
H15 |
110.401 |
|
C4 |
C5 |
H16 |
110.401 |
|
H7 |
C1 |
H8 |
107.417 |
|
H7 |
C1 |
H9 |
107.417 |
|
H8 |
C1 |
H9 |
107.331 |
|
H10 |
C2 |
H11 |
105.412 |
|
H12 |
C3 |
H13 |
105.068 |
|
H14 |
C5 |
H15 |
109.103 |
|
H14 |
C5 |
H16 |
109.103 |
|
H15 |
C5 |
H16 |
107.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.