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Geometry for C4H7NO (2-Pyrrolidinone) 1A C1

1910171554
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) INChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0832 -1.0898 -0.0726   -0.0787 -1.0904 -0.0696
C2 0.9016 0.0006 -0.0072   -0.9016 -0.0030 -0.0089
C3 -0.0076 1.2140 0.1442   0.0024 1.2144 0.1407
C4 -1.4019 0.6902 -0.1954   1.3995 0.6953 -0.1947
C5 -1.3204 -0.8081 0.1352   1.3234 -0.8024 0.1400
O6 2.1093 -0.0125 -0.0437   -2.1091 -0.0211 -0.0476
H7 0.4777 -2.0145 -0.0354   -0.4695 -2.0165 -0.0305
H8 0.0667 1.5498 1.1832   -0.0751 1.5529 1.1786
H9 0.3391 2.0294 -0.4888   -0.3464 2.0266 -0.4953
H10 -2.2039 1.1883 0.3490   2.1985 1.1982 0.3497
H11 -1.5935 0.8136 -1.2634   1.5926 0.8164 -1.2627
H12 -1.6223 -1.0056 1.1719   1.6241 -0.9957 1.1778
H13 -1.9510 -1.4128 -0.5198   1.9576 -1.4065 -0.5120
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.3649 2.3157 2.3215 1.4466 2.2949 1.0060 2.9231 3.1572 3.2556 2.8022 2.1129 2.1076
C2 1.3649 1.5237 2.4118 2.3689 1.2083 2.0594 2.1246 2.1596 3.3439 2.9094 2.9619 3.2245
C3 2.3157 1.5237 1.5276 2.4109 2.4537 3.2696 1.0945 1.0889 2.2060 2.1580 2.9308 3.3343
C4 2.3215 2.4118 1.5276 1.5365 3.5840 3.2975 2.1899 2.2160 1.0898 1.0921 2.1894 2.1976
C5 1.4466 2.3689 2.4109 1.5365 3.5253 2.1721 2.9294 3.3458 2.1936 2.1588 1.0976 1.0919
O6 2.2949 1.2083 2.4537 3.5840 3.5253 2.5826 2.8493 2.7387 4.4944 3.9851 4.0483 4.3212
H7 1.0060 2.0594 3.2696 3.2975 2.1721 2.5826 3.7892 4.0715 4.1948 3.7143 2.6240 2.5485
H8 2.9231 2.1246 1.0945 2.1899 2.9294 2.8493 3.7892 1.7606 2.4458 3.0470 3.0631 3.9684
H9 3.1572 2.1596 1.0889 2.2160 3.3458 2.7387 4.0715 1.7606 2.8065 2.4111 3.9769 4.1345
H10 3.2556 3.3439 2.2060 1.0898 2.1936 4.4944 4.1948 2.4458 2.8065 1.7643 2.4142 2.7540
H11 2.8022 2.9094 2.1580 1.0921 2.1588 3.9851 3.7143 3.0470 2.4111 1.7643 3.0398 2.3744
H12 2.1129 2.9619 2.9308 2.1894 1.0976 4.0483 2.6240 3.0631 3.9769 2.4142 3.0398 1.7707
H13 2.1076 3.2245 3.3343 2.1976 1.0919 4.3212 2.5485 3.9684 4.1345 2.7540 2.3744 1.7707
Maximum atom distance is 4.4944Å between atoms O6 and H10.
picture of 2-Pyrrolidinone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 106.451 N1 C2 O6 126.095
N1 C5 C4 102.149 C2 N1 C5 114.788
C2 C3 C4 104.448 C3 C2 O6 127.446
C3 C4 C5 103.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H12 111.559 N1 C5 H13 111.485
C2 N1 H7 119.830 C2 C3 H8 107.349
C2 C3 H9 110.400 C3 C4 H10 113.828
C3 C4 H11 109.806 C4 C3 H8 112.216
C4 C3 H9 114.716 C4 C5 H12 111.351
C4 C5 H13 112.360 C5 N1 H7 123.656
C5 C4 H10 112.161 C5 C4 H11 109.260
H8 C3 H9 107.487 H10 C4 H11 107.923
H12 C5 H13 107.942

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