|
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 C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9071 |
0.0001 |
0.0047 |
|
-0.9070 |
-0.0149 |
0.0022 |
| C2 |
-0.0158 |
1.2251 |
0.1645 |
|
-0.0049 |
1.2256 |
0.1613 |
| C3 |
-1.4226 |
0.6905 |
-0.2152 |
|
1.4116 |
0.7134 |
-0.2131 |
| C4 |
-1.3239 |
-0.8235 |
0.1282 |
|
1.3370 |
-0.8011 |
0.1340 |
| O5 |
0.1168 |
-1.1668 |
-0.0470 |
|
-0.0973 |
-1.1687 |
-0.0443 |
| O6 |
2.1425 |
-0.0393 |
-0.0671 |
|
-2.1413 |
-0.0750 |
-0.0729 |
| H7 |
0.3430 |
2.0464 |
-0.4612 |
|
-0.3755 |
2.0392 |
-0.4675 |
| H8 |
0.0323 |
1.5566 |
1.2112 |
|
-0.0614 |
1.5591 |
1.2070 |
| H9 |
-1.6016 |
0.8234 |
-1.2889 |
|
1.5914 |
0.8464 |
-1.2867 |
| H10 |
-2.2338 |
1.1834 |
0.3303 |
|
2.2130 |
1.2210 |
0.3333 |
| H11 |
-1.8886 |
-1.4763 |
-0.5409 |
|
1.9143 |
-1.4463 |
-0.5318 |
| H12 |
-1.5937 |
-1.0378 |
1.1698 |
|
1.6074 |
-1.0083 |
1.1770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5421 |
2.4398 |
2.3814 |
1.4103 |
1.2381 |
2.1731 |
2.1549 |
2.9402 |
3.3722 |
3.2084 |
2.9477 |
| C2 |
1.5421 |
|
1.5521 |
2.4309 |
2.4049 |
2.5121 |
1.0930 |
1.0990 |
2.1882 |
2.2246 |
3.3620 |
2.9362 |
| C3 |
2.4398 |
1.5521 |
|
1.5556 |
2.4182 |
3.6420 |
2.2397 |
2.2139 |
1.0966 |
1.0948 |
2.2402 |
2.2214 |
| C4 |
2.3814 |
2.4309 |
1.5556 |
|
1.4914 |
3.5593 |
3.3708 |
2.9457 |
2.1903 |
2.2127 |
1.0921 |
1.0972 |
| O5 |
1.4103 |
2.4049 |
2.4182 |
1.4914 |
| 2.3184 |
3.2477 |
3.0012 |
2.9079 |
3.3453 |
2.0884 |
2.1031 |
| O6 |
1.2381 |
2.5121 |
3.6420 |
3.5593 |
2.3184 |
| 2.7827 |
2.9384 |
4.0318 |
4.5612 |
4.3057 |
4.0603 |
| H7 |
2.1731 |
1.0930 |
2.2397 |
3.3708 |
3.2477 |
2.7827 |
| 1.7701 |
2.4418 |
2.8304 |
4.1709 |
3.9904 |
| H8 |
2.1549 |
1.0990 |
2.2139 |
2.9457 |
3.0012 |
2.9384 |
1.7701 |
| 3.0753 |
2.4598 |
3.9948 |
3.0622 |
| H9 |
2.9402 |
2.1882 |
1.0966 |
2.1903 |
2.9079 |
4.0318 |
2.4418 |
3.0753 |
| 1.7751 |
2.4353 |
3.0838 |
| H10 |
3.3722 |
2.2246 |
1.0948 |
2.2127 |
3.3453 |
4.5612 |
2.8304 |
2.4598 |
1.7751 |
| 2.8199 |
2.4593 |
| H11 |
3.2084 |
3.3620 |
2.2402 |
1.0921 |
2.0884 |
4.3057 |
4.1709 |
3.9948 |
2.4353 |
2.8199 |
| 1.7905 |
| H12 |
2.9477 |
2.9362 |
2.2214 |
1.0972 |
2.1031 |
4.0603 |
3.9904 |
3.0622 |
3.0838 |
2.4593 |
1.7905 |
|
Maximum atom distance is 4.5612Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.092 |
|
C1 |
O5 |
C4 |
110.278 |
|
C2 |
C1 |
O5 |
109.009 |
|
C2 |
C1 |
O6 |
128.938 |
|
C2 |
C3 |
C4 |
102.930 |
|
C3 |
C4 |
O5 |
105.033 |
|
O5 |
C1 |
O6 |
122.052 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.944 |
|
C1 |
C2 |
H8 |
108.187 |
|
C2 |
C3 |
H9 |
110.228 |
|
C2 |
C3 |
H10 |
113.245 |
|
C3 |
C2 |
H7 |
114.605 |
|
C3 |
C2 |
H8 |
112.121 |
|
C3 |
C4 |
H11 |
114.442 |
|
C3 |
C4 |
H12 |
112.588 |
|
C4 |
C3 |
H9 |
110.147 |
|
C4 |
C3 |
H10 |
112.034 |
|
O5 |
C4 |
H11 |
106.854 |
|
O5 |
C4 |
H12 |
107.703 |
|
H7 |
C2 |
H8 |
107.706 |
|
H9 |
C3 |
H10 |
108.199 |
|
H11 |
C4 |
H12 |
109.739 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.