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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
MP2/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9050 |
-0.0019 |
0.0043 |
|
-0.9049 |
-0.0155 |
0.0019 |
| C2 |
-0.0097 |
1.2204 |
0.1700 |
|
-0.0091 |
1.2208 |
0.1673 |
| C3 |
-1.4128 |
0.6952 |
-0.2203 |
|
1.4028 |
0.7160 |
-0.2180 |
| C4 |
-1.3330 |
-0.8144 |
0.1284 |
|
1.3448 |
-0.7939 |
0.1338 |
| O5 |
0.1125 |
-1.1756 |
-0.0436 |
|
-0.0946 |
-1.1772 |
-0.0413 |
| O6 |
2.1423 |
-0.0405 |
-0.0692 |
|
-2.1412 |
-0.0729 |
-0.0749 |
| H7 |
0.3529 |
2.0429 |
-0.4562 |
|
-0.3824 |
2.0363 |
-0.4617 |
| H8 |
0.0279 |
1.5498 |
1.2195 |
|
-0.0546 |
1.5519 |
1.2159 |
| H9 |
-1.5808 |
0.8254 |
-1.2978 |
|
1.5718 |
0.8463 |
-1.2953 |
| H10 |
-2.2273 |
1.1967 |
0.3166 |
|
2.2081 |
1.2308 |
0.3200 |
| H11 |
-1.8990 |
-1.4632 |
-0.5446 |
|
1.9224 |
-1.4355 |
-0.5362 |
| H12 |
-1.6083 |
-1.0196 |
1.1705 |
|
1.6203 |
-0.9927 |
1.1771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5356 |
2.4307 |
2.3841 |
1.4170 |
1.2401 |
2.1675 |
2.1572 |
2.9256 |
3.3683 |
3.2092 |
2.9516 |
| C2 |
1.5356 |
|
1.5481 |
2.4275 |
2.4086 |
2.5056 |
1.0955 |
1.1006 |
2.1860 |
2.2225 |
3.3588 |
2.9281 |
| C3 |
2.4307 |
1.5481 |
|
1.5513 |
2.4202 |
3.6335 |
2.2337 |
2.2088 |
1.0983 |
1.0969 |
2.2361 |
2.2165 |
| C4 |
2.3841 |
2.4275 |
1.5513 |
|
1.4998 |
3.5659 |
3.3686 |
2.9380 |
2.1873 |
2.2090 |
1.0928 |
1.0972 |
| O5 |
1.4170 |
2.4086 |
2.4202 |
1.4998 |
| 2.3258 |
3.2537 |
3.0050 |
2.9059 |
3.3514 |
2.0928 |
2.1117 |
| O6 |
1.2401 |
2.5056 |
3.6335 |
3.5659 |
2.3258 |
| 2.7735 |
2.9428 |
4.0151 |
4.5577 |
4.3107 |
4.0697 |
| H7 |
2.1675 |
1.0955 |
2.2337 |
3.3686 |
3.2537 |
2.7735 |
| 1.7767 |
2.4351 |
2.8232 |
4.1679 |
3.9838 |
| H8 |
2.1572 |
1.1006 |
2.2088 |
2.9380 |
3.0050 |
2.9428 |
1.7767 |
| 3.0740 |
2.4547 |
3.9879 |
3.0465 |
| H9 |
2.9256 |
2.1860 |
1.0983 |
2.1873 |
2.9059 |
4.0151 |
2.4351 |
3.0740 |
| 1.7783 |
2.4302 |
3.0817 |
| H10 |
3.3683 |
2.2225 |
1.0969 |
2.2090 |
3.3514 |
4.5577 |
2.8232 |
2.4547 |
1.7783 |
| 2.8150 |
2.4544 |
| H11 |
3.2092 |
3.3588 |
2.2361 |
1.0928 |
2.0928 |
4.3107 |
4.1679 |
3.9879 |
2.4302 |
2.8150 |
| 1.7952 |
| H12 |
2.9516 |
2.9281 |
2.2165 |
1.0972 |
2.1117 |
4.0697 |
3.9838 |
3.0465 |
3.0817 |
2.4544 |
1.7952 |
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Maximum atom distance is 4.5577Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.043 |
|
C1 |
O5 |
C4 |
109.614 |
|
C2 |
C1 |
O5 |
109.253 |
|
C2 |
C1 |
O6 |
128.719 |
|
C2 |
C3 |
C4 |
103.111 |
|
C3 |
C4 |
O5 |
104.961 |
|
O5 |
C1 |
O6 |
122.024 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.802 |
|
C1 |
C2 |
H8 |
108.707 |
|
C2 |
C3 |
H9 |
110.228 |
|
C2 |
C3 |
H10 |
113.234 |
|
C3 |
C2 |
H7 |
114.243 |
|
C3 |
C2 |
H8 |
111.895 |
|
C3 |
C4 |
H11 |
114.373 |
|
C3 |
C4 |
H12 |
112.489 |
|
C4 |
C3 |
H9 |
110.101 |
|
C4 |
C3 |
H10 |
111.906 |
|
O5 |
C4 |
H11 |
106.595 |
|
O5 |
C4 |
H12 |
107.797 |
|
H7 |
C2 |
H8 |
107.998 |
|
H9 |
C3 |
H10 |
108.206 |
|
H11 |
C4 |
H12 |
110.115 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.