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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0804 -1.0979 -0.0857   -0.0761 -1.0984 -0.0826
C2 0.9096 0.0053 -0.0083   -0.9096 0.0018 -0.0099
C3 -0.0152 1.2243 0.1471   0.0103 1.2248 0.1435
C4 -1.4130 0.6914 -0.2019   1.4107 0.6961 -0.2015
C5 -1.3279 -0.8137 0.1437   1.3308 -0.8082 0.1485
O6 2.1355 -0.0133 -0.0413   -2.1353 -0.0216 -0.0449
H7 0.4822 -2.0346 -0.0204   -0.4744 -2.0365 -0.0152
H8 0.0549 1.5598 1.2048   -0.0630 1.5631 1.2000
H9 0.3349 2.0613 -0.4851   -0.3419 2.0586 -0.4918
H10 -2.2380 1.1966 0.3355   2.2328 1.2061 0.3358
H11 -1.5971 0.8045 -1.2899   1.5963 0.8067 -1.2895
H12 -1.6228 -1.0048 1.2035   1.6245 -0.9950 1.2093
H13 -1.9820 -1.4349 -0.5021   1.9883 -1.4289 -0.4944
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.3822 2.3358 2.3335 1.4550 2.3241 1.0213 2.9545 3.1945 3.2889 2.8077 2.1382 2.1309
C2 1.3822 1.5381 2.4295 2.3876 1.2265 2.0842 2.1491 2.1875 3.3830 2.9265 2.9836 3.2679
C3 2.3358 1.5381 1.5361 2.4242 2.4885 3.3009 1.1118 1.1058 2.2309 2.1779 2.9444 3.3707
C4 2.3335 2.4295 1.5361 1.5466 3.6213 3.3250 2.2108 2.2388 1.1066 1.1092 2.2127 2.2215
C5 1.4550 2.3876 2.4242 1.5466 3.5595 2.1896 2.9448 3.3803 2.2150 2.1786 1.1165 1.1094
O6 2.3241 1.2265 2.4885 3.6213 3.5595 2.6114 2.8907 2.7827 4.5534 4.0199 4.0813 4.3803
H7 1.0213 2.0842 3.3009 3.3250 2.1896 2.6114 3.8214 4.1249 4.2387 3.7410 2.6438 2.5815
H8 2.9545 2.1491 1.1118 2.2108 2.9448 2.8907 3.8214 1.7848 2.4789 3.0859 3.0646 4.0038
H9 3.1945 2.1875 1.1058 2.2388 3.3803 2.7827 4.1249 1.7848 2.8357 2.4413 4.0106 4.1943
H10 3.2889 3.3830 2.2309 1.1066 2.2150 4.5534 4.2387 2.4789 2.8357 1.7906 2.4450 2.7734
H11 2.8077 2.9265 2.1779 1.1092 2.1786 4.0199 3.7410 3.0859 2.4413 1.7906 3.0808 2.4049
H12 2.1382 2.9836 2.9444 2.2127 1.1165 4.0813 2.6438 3.0646 4.0106 2.4450 3.0808 1.7954
H13 2.1309 3.2679 3.3707 2.2215 1.1094 4.3803 2.5815 4.0038 4.1943 2.7734 2.4049 1.7954
Maximum atom distance is 4.5534Å 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 106.113 N1 C2 O6 125.874
N1 C5 C4 102.007 C2 N1 C5 114.581
C2 C3 C4 104.429 C3 C2 O6 128.006
C3 C4 C5 103.700
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H12 111.832 N1 C5 H13 111.684
C2 N1 H7 119.500 C2 C3 H8 107.297
C2 C3 H9 110.597 C3 C4 H10 114.182
C3 C4 H11 109.785 C4 C3 H8 112.225
C4 C3 H9 114.888 C4 C5 H12 111.356
C4 C5 H13 112.481 C5 N1 H7 123.354
C5 C4 H10 112.131 C5 C4 H11 109.122
H8 C3 H9 107.188 H10 C4 H11 107.819
H12 C5 H13 107.524

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