return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0830 -1.0881 -0.0830   -0.0788 -1.0886 -0.0799
C2 0.8969 -0.0001 -0.0079   -0.8968 -0.0035 -0.0094
C3 -0.0053 1.2116 0.1458   0.0006 1.2121 0.1423
C4 -1.3988 0.6882 -0.1995   1.3966 0.6928 -0.1993
C5 -1.3186 -0.8054 0.1421   1.3214 -0.8001 0.1466
O6 2.1041 -0.0124 -0.0413   -2.1040 -0.0203 -0.0447
H7 0.4804 -2.0072 -0.0244   -0.4729 -2.0090 -0.0192
H8 0.0613 1.5428 1.1824   -0.0689 1.5460 1.1778
H9 0.3405 2.0270 -0.4817   -0.3472 2.0243 -0.4882
H10 -2.1980 1.1913 0.3374   2.1930 1.2004 0.3374
H11 -1.5854 0.8044 -1.2651   1.5845 0.8065 -1.2649
H12 -1.6063 -0.9941 1.1789   1.6080 -0.9846 1.1844
H13 -1.9513 -1.4143 -0.4990   1.9574 -1.4085 -0.4917
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.3608 2.3127 2.3161 1.4474 2.2900 1.0030 2.9194 3.1510 3.2519 2.7861 2.1106 2.1019
C2 1.3608 1.5185 2.4043 2.3621 1.2078 2.0499 2.1203 2.1548 3.3342 2.8964 2.9431 3.2177
C3 2.3127 1.5185 1.5281 2.4070 2.4460 3.2597 1.0902 1.0854 2.2012 2.1571 2.9147 3.3314
C4 2.3161 2.4043 1.5281 1.5343 3.5758 3.2905 2.1844 2.2129 1.0863 1.0880 2.1848 2.1945
C5 1.4474 2.3621 2.4070 1.5343 3.5182 2.1699 2.9155 3.3413 2.1905 2.1547 1.0923 1.0873
O6 2.2900 1.2078 2.4460 3.5758 3.5182 2.5722 2.8442 2.7319 4.4834 3.9721 4.0274 4.3153
H7 1.0030 2.0499 3.2597 3.2905 2.1699 2.5722 3.7728 4.0624 4.1874 3.7029 2.6131 2.5475
H8 2.9194 2.1203 1.0902 2.1844 2.9155 2.8442 3.7728 1.7555 2.4376 3.0409 3.0358 3.9525
H9 3.1510 2.1548 1.0854 2.2129 3.3413 2.7319 4.0624 1.7555 2.7952 2.4120 3.9591 4.1347
H10 3.2519 3.3342 2.2012 1.0863 2.1905 4.4834 4.1874 2.4376 2.7952 1.7587 2.4154 2.7476
H11 2.7861 2.8964 2.1571 1.0880 2.1547 3.9721 3.7029 3.0409 2.4120 1.7587 3.0345 2.3756
H12 2.1106 2.9431 2.9147 2.1848 1.0923 4.0274 2.6131 3.0358 3.9591 2.4154 3.0345 1.7638
H13 2.1019 3.2177 3.3314 2.1945 1.0873 4.3153 2.5475 3.9525 4.1347 2.7476 2.3756 1.7638
Maximum atom distance is 4.4834Å 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 106.753 N1 C2 O6 126.030
N1 C5 C4 101.892 C2 N1 C5 114.487
C2 C3 C4 104.216 C3 C2 O6 127.210
C3 C4 C5 103.619
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H12 111.644 N1 C5 H13 111.251
C2 N1 H7 119.501 C2 C3 H8 107.601
C2 C3 H9 110.589 C3 C4 H10 113.617
C3 C4 H11 109.947 C4 C3 H8 111.998
C4 C3 H9 114.655 C4 C5 H12 111.450
C4 C5 H13 112.547 C5 N1 H7 123.605
C5 C4 H10 112.283 C5 C4 H11 109.327
H8 C3 H9 107.582 H10 C4 H11 107.967
H12 C5 H13 108.046

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