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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8824 |
-0.0040 |
0.0033 |
|
0.8823 |
0.0081 |
0.0056 |
| C2 |
-0.0265 |
1.2042 |
0.1730 |
|
-0.0435 |
1.2041 |
0.1702 |
| C3 |
-1.3981 |
0.6658 |
-0.2277 |
|
-1.4065 |
0.6460 |
-0.2328 |
| C4 |
-1.2628 |
-0.8169 |
0.1360 |
|
-1.2518 |
-0.8339 |
0.1347 |
| O5 |
0.1244 |
-1.1278 |
-0.0509 |
|
0.1400 |
-1.1261 |
-0.0480 |
| O6 |
2.0781 |
-0.0295 |
-0.0713 |
|
2.0785 |
-0.0011 |
-0.0660 |
| H7 |
0.3438 |
2.0376 |
-0.4239 |
|
0.3169 |
2.0411 |
-0.4278 |
| H8 |
0.0085 |
1.4989 |
1.2280 |
|
-0.0153 |
1.5017 |
1.2245 |
| H9 |
-1.5497 |
0.7752 |
-1.3054 |
|
-1.5568 |
0.7508 |
-1.3111 |
| H10 |
-2.2312 |
1.1452 |
0.2887 |
|
-2.2475 |
1.1151 |
0.2804 |
| H11 |
-1.8410 |
-1.4862 |
-0.5017 |
|
-1.8191 |
-1.5125 |
-0.5029 |
| H12 |
-1.5201 |
-1.0059 |
1.1843 |
|
-1.5092 |
-1.0240 |
1.1827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5214 |
2.3880 |
2.2979 |
1.3566 |
1.1983 |
2.1542 |
2.1266 |
2.8696 |
3.3312 |
3.1414 |
2.8584 |
| C2 |
1.5214 |
|
1.5270 |
2.3695 |
2.3476 |
2.4518 |
1.0900 |
1.0959 |
2.1656 |
2.2085 |
3.3145 |
2.8527 |
| C3 |
2.3880 |
1.5270 |
|
1.5327 |
2.3593 |
3.5485 |
2.2259 |
2.1889 |
1.0938 |
1.0912 |
2.2141 |
2.1916 |
| C4 |
2.2979 |
2.3695 |
1.5327 |
|
1.4339 |
3.4387 |
3.3231 |
2.8586 |
2.1667 |
2.1935 |
1.0904 |
1.0958 |
| O5 |
1.3566 |
2.3476 |
2.3593 |
1.4339 |
| 2.2413 |
3.1948 |
2.9238 |
2.8280 |
3.2911 |
2.0480 |
2.0603 |
| O6 |
1.1983 |
2.4518 |
3.5485 |
3.4387 |
2.2413 |
| 2.7212 |
2.8823 |
3.9155 |
4.4811 |
4.2031 |
3.9341 |
| H7 |
2.1542 |
1.0900 |
2.2259 |
3.3231 |
3.1948 |
2.7212 |
| 1.7695 |
2.4405 |
2.8169 |
4.1469 |
3.9145 |
| H8 |
2.1266 |
1.0959 |
2.1889 |
2.8586 |
2.9238 |
2.8823 |
1.7695 |
| 3.0609 |
2.4543 |
3.9145 |
2.9347 |
| H9 |
2.8696 |
2.1656 |
1.0938 |
2.1667 |
2.8280 |
3.9155 |
2.4405 |
3.0609 |
| 1.7727 |
2.4175 |
3.0613 |
| H10 |
3.3312 |
2.2085 |
1.0912 |
2.1935 |
3.2911 |
4.4811 |
2.8169 |
2.4543 |
1.7727 |
| 2.7752 |
2.4362 |
| H11 |
3.1414 |
3.3145 |
2.2141 |
1.0904 |
2.0480 |
4.2031 |
4.1469 |
3.9145 |
2.4175 |
2.7752 |
| 1.7822 |
| H12 |
2.8584 |
2.8527 |
2.1916 |
1.0958 |
2.0603 |
3.9341 |
3.9145 |
2.9347 |
3.0613 |
2.4362 |
1.7822 |
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Maximum atom distance is 4.4811Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.140 |
|
C1 |
O5 |
C4 |
110.837 |
|
C2 |
C1 |
O5 |
109.181 |
|
C2 |
C1 |
O6 |
128.312 |
|
C2 |
C3 |
C4 |
101.509 |
|
C3 |
C4 |
O5 |
105.321 |
|
O5 |
C1 |
O6 |
122.507 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.068 |
|
C1 |
C2 |
H8 |
107.572 |
|
C2 |
C3 |
H9 |
110.352 |
|
C2 |
C3 |
H10 |
113.999 |
|
C3 |
C2 |
H7 |
115.535 |
|
C3 |
C2 |
H8 |
112.091 |
|
C3 |
C4 |
H11 |
114.093 |
|
C3 |
C4 |
H12 |
111.909 |
|
C4 |
C3 |
H9 |
110.044 |
|
C4 |
C3 |
H10 |
112.343 |
|
O5 |
C4 |
H11 |
107.678 |
|
O5 |
C4 |
H12 |
108.329 |
|
H7 |
C2 |
H8 |
108.103 |
|
H9 |
C3 |
H10 |
108.457 |
|
H11 |
C4 |
H12 |
109.215 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.