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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
M06-2X/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8829 |
-0.0036 |
0.0036 |
|
0.8829 |
0.0085 |
0.0059 |
| C2 |
-0.0282 |
1.2037 |
0.1772 |
|
-0.0452 |
1.2036 |
0.1745 |
| C3 |
-1.3959 |
0.6650 |
-0.2322 |
|
-1.4043 |
0.6453 |
-0.2372 |
| C4 |
-1.2598 |
-0.8165 |
0.1361 |
|
-1.2488 |
-0.8334 |
0.1346 |
| O5 |
0.1240 |
-1.1282 |
-0.0483 |
|
0.1396 |
-1.1265 |
-0.0456 |
| O6 |
2.0762 |
-0.0287 |
-0.0741 |
|
2.0766 |
-0.0004 |
-0.0686 |
| H7 |
0.3434 |
2.0414 |
-0.4121 |
|
0.3164 |
2.0450 |
-0.4155 |
| H8 |
-0.0007 |
1.4921 |
1.2337 |
|
-0.0245 |
1.4945 |
1.2305 |
| H9 |
-1.5376 |
0.7706 |
-1.3111 |
|
-1.5446 |
0.7466 |
-1.3168 |
| H10 |
-2.2342 |
1.1446 |
0.2746 |
|
-2.2504 |
1.1143 |
0.2664 |
| H11 |
-1.8424 |
-1.4855 |
-0.4984 |
|
-1.8205 |
-1.5116 |
-0.5001 |
| H12 |
-1.5237 |
-0.9993 |
1.1841 |
|
-1.5129 |
-1.0177 |
1.1823 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5225 |
2.3866 |
2.2956 |
1.3578 |
1.1960 |
2.1554 |
2.1286 |
2.8613 |
3.3329 |
3.1425 |
2.8595 |
| C2 |
1.5225 |
|
1.5258 |
2.3664 |
2.3478 |
2.4517 |
1.0895 |
1.0955 |
2.1635 |
2.2089 |
3.3135 |
2.8467 |
| C3 |
2.3866 |
1.5258 |
|
1.5327 |
2.3579 |
3.5443 |
2.2253 |
2.1862 |
1.0933 |
1.0907 |
2.2124 |
2.1892 |
| C4 |
2.2956 |
2.3664 |
1.5327 |
|
1.4304 |
3.4342 |
3.3224 |
2.8495 |
2.1657 |
2.1941 |
1.0907 |
1.0961 |
| O5 |
1.3578 |
2.3478 |
2.3579 |
1.4304 |
| 2.2407 |
3.1980 |
2.9198 |
2.8215 |
3.2910 |
2.0486 |
2.0616 |
| O6 |
1.1960 |
2.4517 |
3.5443 |
3.4342 |
2.2407 |
| 2.7207 |
2.8874 |
3.9024 |
4.4808 |
4.2020 |
3.9350 |
| H7 |
2.1554 |
1.0895 |
2.2253 |
3.3224 |
3.1980 |
2.7207 |
| 1.7688 |
2.4416 |
2.8142 |
4.1501 |
3.9090 |
| H8 |
2.1286 |
1.0955 |
2.1862 |
2.8495 |
2.9198 |
2.8874 |
1.7688 |
| 3.0592 |
2.4554 |
3.9061 |
2.9205 |
| H9 |
2.8613 |
2.1635 |
1.0933 |
2.1657 |
2.8215 |
3.9024 |
2.4416 |
3.0592 |
| 1.7719 |
2.4172 |
3.0592 |
| H10 |
3.3329 |
2.2089 |
1.0907 |
2.1941 |
3.2910 |
4.4808 |
2.8142 |
2.4554 |
1.7719 |
| 2.7691 |
2.4348 |
| H11 |
3.1425 |
3.3135 |
2.2124 |
1.0907 |
2.0486 |
4.2020 |
4.1501 |
3.9061 |
2.4172 |
2.7691 |
| 1.7801 |
| H12 |
2.8595 |
2.8467 |
2.1892 |
1.0961 |
2.0616 |
3.9350 |
3.9090 |
2.9205 |
3.0592 |
2.4348 |
1.7801 |
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Maximum atom distance is 4.4808Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.055 |
|
C1 |
O5 |
C4 |
110.812 |
|
C2 |
C1 |
O5 |
109.065 |
|
C2 |
C1 |
O6 |
128.402 |
|
C2 |
C3 |
C4 |
101.375 |
|
C3 |
C4 |
O5 |
105.401 |
|
O5 |
C1 |
O6 |
122.531 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.113 |
|
C1 |
C2 |
H8 |
107.676 |
|
C2 |
C3 |
H9 |
110.294 |
|
C2 |
C3 |
H10 |
114.145 |
|
C3 |
C2 |
H7 |
115.602 |
|
C3 |
C2 |
H8 |
111.972 |
|
C3 |
C4 |
H11 |
113.932 |
|
C3 |
C4 |
H12 |
111.694 |
|
C4 |
C3 |
H9 |
109.996 |
|
C4 |
C3 |
H10 |
112.430 |
|
O5 |
C4 |
H11 |
107.938 |
|
O5 |
C4 |
H12 |
108.652 |
|
H7 |
C2 |
H8 |
108.098 |
|
H9 |
C3 |
H10 |
108.453 |
|
H11 |
C4 |
H12 |
108.992 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.