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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8888 |
-0.0021 |
0.0027 |
|
-0.8886 |
-0.0171 |
0.0004 |
| C2 |
-0.0226 |
1.2057 |
0.1592 |
|
0.0019 |
1.2063 |
0.1562 |
| C3 |
-1.4058 |
0.6695 |
-0.2074 |
|
1.3948 |
0.6926 |
-0.2053 |
| C4 |
-1.2706 |
-0.8211 |
0.1232 |
|
1.2839 |
-0.7992 |
0.1287 |
| O5 |
0.1286 |
-1.1314 |
-0.0449 |
|
-0.1094 |
-1.1335 |
-0.0424 |
| O6 |
2.0826 |
-0.0302 |
-0.0670 |
|
-2.0816 |
-0.0655 |
-0.0724 |
| H7 |
0.3331 |
2.0255 |
-0.4589 |
|
-0.3660 |
2.0185 |
-0.4649 |
| H8 |
0.0332 |
1.5293 |
1.2011 |
|
-0.0622 |
1.5316 |
1.1971 |
| H9 |
-1.5954 |
0.8023 |
-1.2725 |
|
1.5851 |
0.8260 |
-1.2703 |
| H10 |
-2.2196 |
1.1388 |
0.3413 |
|
2.1992 |
1.1769 |
0.3443 |
| H11 |
-1.8332 |
-1.4742 |
-0.5391 |
|
1.8593 |
-1.4444 |
-0.5305 |
| H12 |
-1.5459 |
-1.0411 |
1.1566 |
|
1.5601 |
-1.0120 |
1.1634 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5211 |
2.4000 |
2.3126 |
1.3622 |
1.1962 |
2.1524 |
2.1244 |
2.9059 |
3.3284 |
3.1416 |
2.8877 |
| C2 |
1.5211 |
|
1.5280 |
2.3805 |
2.3509 |
2.4517 |
1.0866 |
1.0924 |
2.1647 |
2.2056 |
3.3087 |
2.8919 |
| C3 |
2.4000 |
1.5280 |
|
1.5328 |
2.3715 |
3.5606 |
2.2194 |
2.1894 |
1.0900 |
1.0879 |
2.2109 |
2.1923 |
| C4 |
2.3126 |
2.3805 |
1.5328 |
|
1.4430 |
3.4504 |
3.3187 |
2.8959 |
2.1654 |
2.1884 |
1.0871 |
1.0919 |
| O5 |
1.3622 |
2.3509 |
2.3715 |
1.4430 |
| 2.2430 |
3.1905 |
2.9396 |
2.8668 |
3.2889 |
2.0519 |
2.0629 |
| O6 |
1.1962 |
2.4517 |
3.5606 |
3.4504 |
2.2430 |
| 2.7277 |
2.8706 |
3.9591 |
4.4769 |
4.2002 |
3.9604 |
| H7 |
2.1524 |
1.0866 |
2.2194 |
3.3187 |
3.1905 |
2.7277 |
| 1.7583 |
2.4243 |
2.8184 |
4.1167 |
3.9427 |
| H8 |
2.1244 |
1.0924 |
2.1894 |
2.8959 |
2.9396 |
2.8706 |
1.7583 |
| 3.0495 |
2.4428 |
3.9412 |
3.0170 |
| H9 |
2.9059 |
2.1647 |
1.0900 |
2.1654 |
2.8668 |
3.9591 |
2.4243 |
3.0495 |
| 1.7627 |
2.4035 |
3.0498 |
| H10 |
3.3284 |
2.2056 |
1.0879 |
2.1884 |
3.2889 |
4.4769 |
2.8184 |
2.4428 |
1.7627 |
| 2.7842 |
2.4229 |
| H11 |
3.1416 |
3.3087 |
2.2109 |
1.0871 |
2.0519 |
4.2002 |
4.1167 |
3.9412 |
2.4035 |
2.7842 |
| 1.7736 |
| H12 |
2.8877 |
2.8919 |
2.1923 |
1.0919 |
2.0629 |
3.9604 |
3.9427 |
3.0170 |
3.0498 |
2.4229 |
1.7736 |
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Maximum atom distance is 4.4769Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.831 |
|
C1 |
O5 |
C4 |
111.024 |
|
C2 |
C1 |
O5 |
109.117 |
|
C2 |
C1 |
O6 |
128.511 |
|
C2 |
C3 |
C4 |
102.104 |
|
C3 |
C4 |
O5 |
105.635 |
|
O5 |
C1 |
O6 |
122.371 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.144 |
|
C1 |
C2 |
H8 |
107.620 |
|
C2 |
C3 |
H9 |
110.434 |
|
C2 |
C3 |
H10 |
113.880 |
|
C3 |
C2 |
H7 |
115.129 |
|
C3 |
C2 |
H8 |
112.271 |
|
C3 |
C4 |
H11 |
114.028 |
|
C3 |
C4 |
H12 |
112.198 |
|
C4 |
C3 |
H9 |
110.157 |
|
C4 |
C3 |
H10 |
112.128 |
|
O5 |
C4 |
H11 |
107.558 |
|
O5 |
C4 |
H12 |
108.146 |
|
H7 |
C2 |
H8 |
107.594 |
|
H9 |
C3 |
H10 |
108.063 |
|
H11 |
C4 |
H12 |
108.973 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.