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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
Maximum atom distance is 4.4811Å between atoms O6 and H10.
picture of γ–Butyrolactone
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.