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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
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8947 |
-0.0010 |
0.0035 |
|
0.8947 |
0.0111 |
0.0057 |
| C2 |
-0.0297 |
1.2186 |
0.1696 |
|
-0.0465 |
1.2184 |
0.1668 |
| C3 |
-1.4171 |
0.6722 |
-0.2225 |
|
-1.4255 |
0.6526 |
-0.2275 |
| C4 |
-1.2780 |
-0.8275 |
0.1327 |
|
-1.2671 |
-0.8444 |
0.1314 |
| O5 |
0.1304 |
-1.1446 |
-0.0492 |
|
0.1459 |
-1.1428 |
-0.0463 |
| O6 |
2.1022 |
-0.0263 |
-0.0701 |
|
2.1026 |
0.0018 |
-0.0648 |
| H7 |
0.3349 |
2.0499 |
-0.4397 |
|
0.3084 |
2.0533 |
-0.4435 |
| H8 |
0.0117 |
1.5301 |
1.2227 |
|
-0.0120 |
1.5328 |
1.2192 |
| H9 |
-1.5834 |
0.7913 |
-1.3001 |
|
-1.5906 |
0.7671 |
-1.3058 |
| H10 |
-2.2487 |
1.1483 |
0.3077 |
|
-2.2647 |
1.1187 |
0.2995 |
| H11 |
-1.8515 |
-1.4966 |
-0.5158 |
|
-1.8299 |
-1.5225 |
-0.5171 |
| H12 |
-1.5433 |
-1.0294 |
1.1799 |
|
-1.5323 |
-1.0474 |
1.1784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5393 |
2.4184 |
2.3283 |
1.3766 |
1.2100 |
2.1716 |
2.1472 |
2.9101 |
3.3608 |
3.1700 |
2.8958 |
| C2 |
1.5393 |
|
1.5418 |
2.3971 |
2.3787 |
2.4804 |
1.0933 |
1.0990 |
2.1809 |
2.2244 |
3.3408 |
2.8923 |
| C3 |
2.4184 |
1.5418 |
|
1.5475 |
2.3928 |
3.5912 |
2.2394 |
2.2059 |
1.0969 |
1.0952 |
2.2313 |
2.2086 |
| C4 |
2.3283 |
2.3971 |
1.5475 |
|
1.4550 |
3.4798 |
3.3480 |
2.9000 |
2.1833 |
2.2084 |
1.0942 |
1.0990 |
| O5 |
1.3766 |
2.3787 |
2.3928 |
1.4550 |
| 2.2670 |
3.2248 |
2.9641 |
2.8722 |
3.3234 |
2.0663 |
2.0797 |
| O6 |
1.2100 |
2.4804 |
3.5912 |
3.4798 |
2.2670 |
| 2.7515 |
2.9093 |
3.9706 |
4.5225 |
4.2418 |
3.9823 |
| H7 |
2.1716 |
1.0933 |
2.2394 |
3.3480 |
3.2248 |
2.7515 |
| 1.7715 |
2.4504 |
2.8367 |
4.1670 |
3.9539 |
| H8 |
2.1472 |
1.0990 |
2.2059 |
2.9000 |
2.9641 |
2.9093 |
1.7715 |
| 3.0748 |
2.4683 |
3.9566 |
2.9951 |
| H9 |
2.9101 |
2.1809 |
1.0969 |
2.1833 |
2.8722 |
3.9706 |
2.4504 |
3.0748 |
| 1.7763 |
2.4334 |
3.0769 |
| H10 |
3.3608 |
2.2244 |
1.0952 |
2.2084 |
3.3234 |
4.5225 |
2.8367 |
2.4683 |
1.7763 |
| 2.7985 |
2.4497 |
| H11 |
3.1700 |
3.3408 |
2.2313 |
1.0942 |
2.0663 |
4.2418 |
4.1670 |
3.9566 |
2.4334 |
2.7985 |
| 1.7857 |
| H12 |
2.8958 |
2.8923 |
2.2086 |
1.0990 |
2.0797 |
3.9823 |
3.9539 |
2.9951 |
3.0769 |
2.4497 |
1.7857 |
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Maximum atom distance is 4.5225Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.429 |
|
C1 |
O5 |
C4 |
110.589 |
|
C2 |
C1 |
O5 |
109.199 |
|
C2 |
C1 |
O6 |
128.497 |
|
C2 |
C3 |
C4 |
101.782 |
|
C3 |
C4 |
O5 |
105.634 |
|
O5 |
C1 |
O6 |
122.303 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.001 |
|
C1 |
C2 |
H8 |
107.781 |
|
C2 |
C3 |
H9 |
110.351 |
|
C2 |
C3 |
H10 |
113.965 |
|
C3 |
C2 |
H7 |
115.333 |
|
C3 |
C2 |
H8 |
112.210 |
|
C3 |
C4 |
H11 |
114.172 |
|
C3 |
C4 |
H12 |
112.024 |
|
C4 |
C3 |
H9 |
110.143 |
|
C4 |
C3 |
H10 |
112.241 |
|
O5 |
C4 |
H11 |
107.459 |
|
O5 |
C4 |
H12 |
108.226 |
|
H7 |
C2 |
H8 |
107.810 |
|
H9 |
C3 |
H10 |
108.254 |
|
H11 |
C4 |
H12 |
109.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.