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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

MP2=FULL/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0753 -1.0879 -0.0865   -0.0717 -1.0885 -0.0809
C2 0.8938 0.0005 -0.0077   -0.8938 -0.0024 -0.0091
C3 -0.0105 1.2049 0.1590   0.0064 1.2057 0.1527
C4 -1.3887 0.6852 -0.2195   1.3869 0.6885 -0.2210
C5 -1.3183 -0.7947 0.1539   1.3206 -0.7897 0.1600
O6 2.1068 -0.0117 -0.0455   -2.1066 -0.0187 -0.0487
H7 0.4695 -2.0097 -0.0300   -0.4631 -2.0113 -0.0202
H8 0.0356 1.4983 1.2055   -0.0422 1.5044 1.1976
H9 0.3435 2.0349 -0.4377   -0.3493 2.0315 -0.4489
H10 -2.2053 1.1968 0.2743   2.2011 1.2052 0.2714
H11 -1.5282 0.7693 -1.2924   1.5277 0.7674 -1.2941
H12 -1.5887 -0.9478 1.1987   1.5898 -0.9364 1.2060
H13 -1.9657 -1.4082 -0.4620   1.9708 -1.4044 -0.4517
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.3641 2.3074 2.3032 1.4442 2.2993 1.0042 2.8912 3.1539 3.2482 2.7340 2.1072 2.0998
C2 1.3641 1.5152 2.3924 2.3562 1.2136 2.0546 2.1099 2.1509 3.3339 2.8474 2.9184 3.2199
C3 2.3074 1.5152 1.5208 2.3893 2.4504 3.2557 1.0879 1.0818 2.1979 2.1447 2.8645 3.3222
C4 2.3032 2.3924 1.5208 1.5280 3.5685 3.2790 2.1727 2.2068 1.0828 1.0852 2.1721 2.1850
C5 1.4442 2.3562 2.3893 1.5280 3.5191 2.1694 2.8630 3.3344 2.1835 2.1406 1.0900 1.0839
O6 2.2993 1.2136 2.4504 3.5685 3.5191 2.5832 2.8522 2.7298 4.4896 3.9215 4.0100 4.3253
H7 1.0042 2.0546 3.2557 3.2790 2.1694 2.5832 3.7445 4.0671 4.1868 3.6480 2.6217 2.5454
H8 2.8912 2.1099 1.0879 2.1727 2.8630 2.8522 3.7445 1.7559 2.4453 3.0359 2.9362 3.9030
H9 3.1539 2.1509 1.0818 2.2068 3.3344 2.7298 4.0671 1.7559 2.7759 2.4157 3.9125 4.1458
H10 3.2482 3.3339 2.1979 1.0828 2.1835 4.4896 4.1868 2.4453 2.7759 1.7595 2.4153 2.7177
H11 2.7340 2.8474 2.1447 1.0852 2.1406 3.9215 3.6480 3.0359 2.4157 1.7595 3.0262 2.3712
H12 2.1072 2.9184 2.8645 2.1721 1.0900 4.0100 2.6217 2.9362 3.9125 2.4153 3.0262 1.7641
H13 2.0998 3.2199 3.3222 2.1850 1.0839 4.3253 2.5454 3.9030 4.1458 2.7177 2.3712 1.7641
Maximum atom distance is 4.4896Å 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 106.407 N1 C2 O6 126.147
N1 C5 C4 101.559 C2 N1 C5 114.044
C2 C3 C4 103.997 C3 C2 O6 127.438
C3 C4 C5 103.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H12 111.742 N1 C5 H13 111.525
C2 N1 H7 119.580 C2 C3 H8 107.153
C2 C3 H9 110.726 C3 C4 H10 114.112
C3 C4 H11 109.638 C4 C3 H8 111.711
C4 C3 H9 114.926 C4 C5 H12 111.026
C4 C5 H13 112.446 C5 N1 H7 123.763
C5 C4 H10 112.392 C5 C4 H11 108.821
H8 C3 H9 108.049 H10 C4 H11 108.501
H12 C5 H13 108.483

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