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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CID/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9003 |
-0.0016 |
0.0050 |
|
0.9003 |
0.0099 |
0.0073 |
| C2 |
-0.0204 |
1.2145 |
0.1868 |
|
-0.0364 |
1.2145 |
0.1847 |
| C3 |
-1.4015 |
0.6803 |
-0.2434 |
|
-1.4094 |
0.6620 |
-0.2481 |
| C4 |
-1.3000 |
-0.8190 |
0.1391 |
|
-1.2899 |
-0.8353 |
0.1372 |
| O5 |
0.1207 |
-1.1519 |
-0.0448 |
|
0.1355 |
-1.1503 |
-0.0425 |
| O6 |
2.1043 |
-0.0347 |
-0.0769 |
|
2.1048 |
-0.0080 |
-0.0715 |
| H7 |
0.3447 |
2.0497 |
-0.4040 |
|
0.3196 |
2.0532 |
-0.4066 |
| H8 |
-0.0162 |
1.4970 |
1.2418 |
|
-0.0385 |
1.4988 |
1.2392 |
| H9 |
-1.5170 |
0.7781 |
-1.3224 |
|
-1.5234 |
0.7564 |
-1.3275 |
| H10 |
-2.2328 |
1.1746 |
0.2528 |
|
-2.2482 |
1.1465 |
0.2451 |
| H11 |
-1.8802 |
-1.4735 |
-0.5025 |
|
-1.8600 |
-1.4983 |
-0.5047 |
| H12 |
-1.5693 |
-0.9789 |
1.1824 |
|
-1.5597 |
-0.9968 |
1.1801 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5362 |
2.4135 |
2.3512 |
1.3905 |
1.2072 |
2.1641 |
2.1484 |
2.8659 |
3.3558 |
3.1868 |
2.9053 |
| C2 |
1.5362 |
|
1.5420 |
2.4031 |
2.3819 |
2.4788 |
1.0862 |
1.0922 |
2.1698 |
2.2137 |
3.3406 |
2.8638 |
| C3 |
2.4135 |
1.5420 |
|
1.5507 |
2.3903 |
3.5819 |
2.2249 |
2.1890 |
1.0895 |
1.0870 |
2.2216 |
2.1941 |
| C4 |
2.3512 |
2.4031 |
1.5507 |
|
1.4708 |
3.5002 |
3.3510 |
2.8685 |
2.1757 |
2.2040 |
1.0847 |
1.0892 |
| O5 |
1.3905 |
2.3819 |
2.3903 |
1.4708 |
| 2.2768 |
3.2294 |
2.9480 |
2.8353 |
3.3226 |
2.0776 |
2.0957 |
| O6 |
1.2072 |
2.4788 |
3.5819 |
3.5002 |
2.2768 |
| 2.7473 |
2.9295 |
3.9148 |
4.5146 |
4.2577 |
3.9966 |
| H7 |
2.1641 |
1.0862 |
2.2249 |
3.3510 |
3.2294 |
2.7473 |
| 1.7732 |
2.4345 |
2.8001 |
4.1681 |
3.9182 |
| H8 |
2.1484 |
1.0922 |
2.1890 |
2.8685 |
2.9480 |
2.9295 |
1.7732 |
| 3.0568 |
2.4485 |
3.9168 |
2.9233 |
| H9 |
2.8659 |
2.1698 |
1.0895 |
2.1757 |
2.8353 |
3.9148 |
2.4345 |
3.0568 |
| 1.7750 |
2.4236 |
3.0599 |
| H10 |
3.3558 |
2.2137 |
1.0870 |
2.2040 |
3.3226 |
4.5146 |
2.8001 |
2.4485 |
1.7750 |
| 2.7762 |
2.4376 |
| H11 |
3.1868 |
3.3406 |
2.2216 |
1.0847 |
2.0776 |
4.2577 |
4.1681 |
3.9168 |
2.4236 |
2.7762 |
| 1.7833 |
| H12 |
2.9053 |
2.8638 |
2.1941 |
1.0892 |
2.0957 |
3.9966 |
3.9182 |
2.9233 |
3.0599 |
2.4376 |
1.7833 |
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Maximum atom distance is 4.5146Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.272 |
|
C1 |
O5 |
C4 |
110.484 |
|
C2 |
C1 |
O5 |
108.848 |
|
C2 |
C1 |
O6 |
128.867 |
|
C2 |
C3 |
C4 |
101.978 |
|
C3 |
C4 |
O5 |
104.547 |
|
O5 |
C1 |
O6 |
122.282 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.048 |
|
C1 |
C2 |
H8 |
108.470 |
|
C2 |
C3 |
H9 |
109.888 |
|
C2 |
C3 |
H10 |
113.582 |
|
C3 |
C2 |
H7 |
114.563 |
|
C3 |
C2 |
H8 |
111.255 |
|
C3 |
C4 |
H11 |
113.738 |
|
C3 |
C4 |
H12 |
111.222 |
|
C4 |
C3 |
H9 |
109.752 |
|
C4 |
C3 |
H10 |
112.154 |
|
O5 |
C4 |
H11 |
107.827 |
|
O5 |
C4 |
H12 |
108.985 |
|
H7 |
C2 |
H8 |
108.980 |
|
H9 |
C3 |
H10 |
109.279 |
|
H11 |
C4 |
H12 |
110.226 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.