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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 C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
CCSD=FULL/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8806 |
-0.0036 |
0.0043 |
|
-0.8805 |
-0.0181 |
0.0018 |
| C2 |
-0.0268 |
1.1993 |
0.1751 |
|
0.0065 |
1.2000 |
0.1718 |
| C3 |
-1.3932 |
0.6633 |
-0.2304 |
|
1.3827 |
0.6855 |
-0.2284 |
| C4 |
-1.2588 |
-0.8123 |
0.1361 |
|
1.2717 |
-0.7911 |
0.1418 |
| O5 |
0.1261 |
-1.1277 |
-0.0493 |
|
-0.1074 |
-1.1298 |
-0.0466 |
| O6 |
2.0693 |
-0.0265 |
-0.0730 |
|
-2.0684 |
-0.0608 |
-0.0786 |
| H7 |
0.3397 |
2.0309 |
-0.4144 |
|
-0.3720 |
2.0239 |
-0.4210 |
| H8 |
0.0013 |
1.4858 |
1.2256 |
|
-0.0292 |
1.4889 |
1.2215 |
| H9 |
-1.5370 |
0.7678 |
-1.3032 |
|
1.5278 |
0.7895 |
-1.3010 |
| H10 |
-2.2237 |
1.1403 |
0.2793 |
|
2.2038 |
1.1776 |
0.2823 |
| H11 |
-1.8358 |
-1.4767 |
-0.4965 |
|
1.8613 |
-1.4475 |
-0.4873 |
| H12 |
-1.5189 |
-0.9941 |
1.1777 |
|
1.5318 |
-0.9656 |
1.1847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5164 |
2.3812 |
2.2910 |
1.3549 |
1.1914 |
2.1464 |
2.1174 |
2.8547 |
3.3198 |
3.1304 |
2.8488 |
| C2 |
1.5164 |
|
1.5227 |
2.3592 |
2.3428 |
2.4409 |
1.0833 |
1.0893 |
2.1569 |
2.2002 |
3.2991 |
2.8359 |
| C3 |
2.3812 |
1.5227 |
|
1.5264 |
2.3556 |
3.5341 |
2.2152 |
2.1774 |
1.0874 |
1.0850 |
2.2014 |
2.1784 |
| C4 |
2.2910 |
2.3592 |
1.5264 |
|
1.4325 |
3.4261 |
3.3080 |
2.8384 |
2.1554 |
2.1827 |
1.0837 |
1.0889 |
| O5 |
1.3549 |
2.3428 |
2.3556 |
1.4325 |
| 2.2337 |
3.1868 |
2.9106 |
2.8162 |
3.2823 |
2.0423 |
2.0566 |
| O6 |
1.1914 |
2.4409 |
3.5341 |
3.4261 |
2.2337 |
| 2.7094 |
2.8723 |
3.8923 |
4.4627 |
4.1872 |
3.9212 |
| H7 |
2.1464 |
1.0833 |
2.2152 |
3.3080 |
3.1868 |
2.7094 |
| 1.7611 |
2.4305 |
2.8010 |
4.1283 |
3.8910 |
| H8 |
2.1174 |
1.0893 |
2.1774 |
2.8384 |
2.9106 |
2.8723 |
1.7611 |
| 3.0457 |
2.4424 |
3.8881 |
2.9091 |
| H9 |
2.8547 |
2.1569 |
1.0874 |
2.1554 |
2.8162 |
3.8923 |
2.4305 |
3.0457 |
| 1.7648 |
2.4037 |
3.0430 |
| H10 |
3.3198 |
2.2002 |
1.0850 |
2.1827 |
3.2823 |
4.4627 |
2.8010 |
2.4424 |
1.7648 |
| 2.7570 |
2.4206 |
| H11 |
3.1304 |
3.2991 |
2.2014 |
1.0837 |
2.0423 |
4.1872 |
4.1283 |
3.8881 |
2.4037 |
2.7570 |
| 1.7710 |
| H12 |
2.8488 |
2.8359 |
2.1784 |
1.0889 |
2.0566 |
3.9212 |
3.8910 |
2.9091 |
3.0430 |
2.4206 |
1.7710 |
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Maximum atom distance is 4.4627Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.165 |
|
C1 |
O5 |
C4 |
110.525 |
|
C2 |
C1 |
O5 |
109.229 |
|
C2 |
C1 |
O6 |
128.283 |
|
C2 |
C3 |
C4 |
101.384 |
|
C3 |
C4 |
O5 |
105.478 |
|
O5 |
C1 |
O6 |
122.487 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.197 |
|
C1 |
C2 |
H8 |
107.571 |
|
C2 |
C3 |
H9 |
110.337 |
|
C2 |
C3 |
H10 |
114.019 |
|
C3 |
C2 |
H7 |
115.400 |
|
C3 |
C2 |
H8 |
111.870 |
|
C3 |
C4 |
H11 |
113.931 |
|
C3 |
C4 |
H12 |
111.714 |
|
C4 |
C3 |
H9 |
109.966 |
|
C4 |
C3 |
H10 |
112.311 |
|
O5 |
C4 |
H11 |
107.711 |
|
O5 |
C4 |
H12 |
108.541 |
|
H7 |
C2 |
H8 |
108.309 |
|
H9 |
C3 |
H10 |
108.660 |
|
H11 |
C4 |
H12 |
109.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.