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	hartrees
Energy at 0K	-286.545966
Energy at 298.15K	-286.555472
Nuclear repulsion energy	237.520453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3522	25.38
2	A	3145	3025	22.70
3	A	3133	3014	18.88
4	A	3097	2979	44.69
5	A	3077	2960	15.96
6	A	3067	2950	13.68
7	A	3027	2912	64.17
8	A	1750	1684	374.11
9	A	1575	1515	3.94
10	A	1545	1486	6.04
11	A	1520	1463	5.11
12	A	1466	1411	23.29
13	A	1397	1344	7.70
14	A	1359	1308	2.55
15	A	1334	1284	0.83
16	A	1298	1249	119.65
17	A	1263	1215	20.71
18	A	1235	1188	0.55
19	A	1212	1166	4.82
20	A	1126	1083	1.16
21	A	1086	1044	14.92
22	A	1016	977	16.25
23	A	937	902	1.94
24	A	925	890	2.92
25	A	896	862	2.60
26	A	829	797	5.54
27	A	700	674	4.90
28	A	667	642	99.27
29	A	614	591	51.59
30	A	516	497	32.04
31	A	464	446	10.18
32	A	197	190	0.69
33	A	142	137	1.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.104	-0.030
C2	0.905	-0.001	-0.001
C3	0.001	1.227	0.140
C4	-1.418	0.707	-0.181
C5	-1.349	-0.820	0.106
O6	2.147	-0.018	-0.056
H7	0.469	-2.035	-0.063
H8	0.083	1.600	1.169
H9	0.341	2.025	-0.523
H10	-2.200	1.195	0.407
H11	-1.646	0.870	-1.240
H12	-1.707	-1.058	1.118
H13	-1.940	-1.403	-0.607

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3749	2.3382	2.3577	1.4665	2.3318	1.0087	2.9582	3.1778	3.2696	2.8901	2.1275	2.1254
C2	1.3749		1.5308	2.4352	2.3998	1.2440	2.0813	2.1467	2.1670	3.3516	2.9666	3.0310	3.2286
C3	2.3382	1.5308		1.5457	2.4524	2.4885	3.3018	1.0977	1.0923	2.2174	2.1785	3.0156	3.3533
C4	2.3577	2.4352	1.5457		1.5558	3.6408	3.3313	2.2080	2.2249	1.0928	1.0953	2.2104	2.2154
C5	1.4665	2.3998	2.4524	1.5558		3.5903	2.1929	3.0065	3.3686	2.2085	2.1814	1.0993	1.0947
O6	2.3318	1.2440	2.4885	3.6408	3.5903		2.6241	2.8950	2.7667	4.5367	4.0719	4.1608	4.3504
H7	1.0087	2.0813	3.3018	3.3313	2.1929	2.6241		3.8584	4.0883	4.2166	3.7816	2.6618	2.5489
H8	2.9582	2.1467	1.0977	2.2080	3.0065	2.8950	3.8584		1.7642	2.4403	3.0539	3.2050	4.0335
H9	3.1778	2.1670	1.0923	2.2249	3.3686	2.7667	4.0883	1.7642		2.8302	2.4073	4.0488	4.1186
H10	3.2696	3.3516	2.2174	1.0928	2.2085	4.5367	4.2166	2.4403	2.8302		1.7677	2.4135	2.8016
H11	2.8901	2.9666	2.1785	1.0953	2.1814	4.0719	3.7816	3.0539	2.4073	1.7677		3.0465	2.3783
H12	2.1275	3.0310	3.0156	2.2104	1.0993	4.1608	2.6618	3.2050	4.0488	2.4135	3.0465		1.7747
H13	2.1254	3.2286	3.3533	2.2154	1.0947	4.3504	2.5489	4.0335	4.1186	2.8016	2.3783	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.042	N1	C2	O6	125.765
N1	C5	C4	102.501	N1	C5	H12	111.228
N1	C5	H13	111.341	C2	N1	C5	115.219
C2	N1	H7	120.890	C2	C3	C4	104.663
C2	C3	H8	108.384	C2	C3	H9	110.285
C3	C2	O6	127.182	C3	C4	C5	104.505
C3	C4	H10	113.243	C3	C4	H11	109.981
C4	C3	H8	112.179	C4	C3	H9	113.894
C4	C5	H12	111.560	C4	C5	H13	112.237
C5	N1	H7	123.686	C5	C4	H10	111.793
C5	C4	H11	109.512	H8	C3	H9	107.332
H10	C4	H11	107.770	H12	C5	H13	107.977

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)

using model chemistry: B3LYP/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.630
2	C	0.518
3	C	-0.335
4	C	-0.283
5	C	-0.071
6	O	-0.461
7	H	0.321
8	H	0.170
9	H	0.172
10	H	0.144
11	H	0.155
12	H	0.149
13	H	0.151

	x	y	z	Total
	-4.305	-0.662	0.256	4.363
CHELPG
AIM
ESP

	x	y	z
x	8.698	-0.210	0.502
y	-0.210	6.885	0.070
z	0.502	0.070	5.674

<r²>	142.961
(<r²>)^1/2	11.957

All results from a given calculation for C4H7NO (2-Pyrrolidinone)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)