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	hartrees
Energy at 0K	-286.737776
Energy at 298.15K	-286.747192
Nuclear repulsion energy	239.789090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3507	32.46
2	A	3111	3009	15.20
3	A	3098	2996	19.48
4	A	3065	2964	42.73
5	A	3049	2948	13.58
6	A	3040	2940	11.23
7	A	2990	2892	61.28
8	A	1788	1729	519.04
9	A	1540	1490	3.31
10	A	1503	1454	6.97
11	A	1474	1425	4.07
12	A	1446	1399	32.04
13	A	1368	1323	6.39
14	A	1334	1290	10.81
15	A	1302	1259	15.28
16	A	1269	1227	86.50
17	A	1245	1204	28.72
18	A	1210	1170	0.80
19	A	1190	1150	3.93
20	A	1094	1058	0.57
21	A	1073	1037	16.96
22	A	1001	968	10.97
23	A	918	888	1.12
24	A	906	876	1.69
25	A	885	856	5.69
26	A	812	785	4.59
27	A	694	671	5.59
28	A	638	617	18.76
29	A	570	551	36.03
30	A	487	471	60.50
31	A	469	453	13.16
32	A	189	183	3.74
33	A	142	137	0.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.094	-0.073
C2	0.903	0.001	-0.007
C3	-0.006	1.221	0.135
C4	-1.412	0.693	-0.183
C5	-1.324	-0.815	0.130
O6	2.115	-0.011	-0.040
H7	0.485	-2.019	-0.031
H8	0.080	1.577	1.165
H9	0.332	2.024	-0.516
H10	-2.200	1.182	0.386
H11	-1.631	0.831	-1.242
H12	-1.630	-1.029	1.160
H13	-1.947	-1.415	-0.535

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3667	2.3264	2.3362	1.4542	2.2983	1.0072	2.9441	3.1589	3.2603	2.8335	2.1158	2.1112
C2	1.3667		1.5281	2.4228	2.3765	1.2122	2.0632	2.1293	2.1630	3.3438	2.9387	2.9729	3.2256
C3	2.3264	1.5281		1.5350	2.4259	2.4589	3.2811	1.0927	1.0876	2.2089	2.1653	2.9578	3.3408
C4	2.3362	2.4228	1.5350		1.5433	3.5993	3.3132	2.1960	2.2184	1.0882	1.0903	2.1949	2.2029
C5	1.4542	2.3765	2.4259	1.5433		3.5363	2.1787	2.9608	3.3499	2.1961	2.1651	1.0955	1.0901
O6	2.2983	1.2122	2.4589	3.5993	3.5363		2.5868	2.8482	2.7474	4.4972	4.0232	4.0618	4.3258
H7	1.0072	2.0632	3.2811	3.3132	2.1787	2.5868		3.8110	4.0751	4.1987	3.7507	2.6205	2.5557
H8	2.9441	2.1293	1.0927	2.1960	2.9608	2.8482	3.8110		1.7571	2.4416	3.0455	3.1167	3.9931
H9	3.1589	2.1630	1.0876	2.2184	3.3499	2.7474	4.0751	1.7571		2.8164	2.4085	3.9970	4.1248
H10	3.2603	3.3438	2.2089	1.0882	2.1961	4.4972	4.1987	2.4416	2.8164		1.7601	2.4112	2.7667
H11	2.8335	2.9387	2.1653	1.0903	2.1651	4.0232	3.7507	3.0455	2.4085	1.7601		3.0382	2.3755
H12	2.1158	2.9729	2.9578	2.1949	1.0955	4.0618	2.6205	3.1167	3.9970	2.4112	3.0382		1.7671
H13	2.1112	3.2256	3.3408	2.2029	1.0901	4.3258	2.5557	3.9931	4.1248	2.7667	2.3755	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.824	N1	C2	O6	125.935
N1	C5	C4	102.366	N1	C5	H12	111.389
N1	C5	H13	111.348	C2	N1	C5	114.762
C2	N1	H7	119.951	C2	C3	C4	104.556
C2	C3	H8	107.514	C2	C3	H9	110.441
C3	C2	O6	127.235	C3	C4	C5	104.008
C3	C4	H10	113.627	C3	C4	H11	109.985
C4	C3	H8	112.292	C4	C3	H9	114.455
C4	C5	H12	111.436	C4	C5	H13	112.407
C5	N1	H7	123.524	C5	C4	H10	111.973
C5	C4	H11	109.389	H8	C3	H9	107.393
H10	C4	H11	107.798	H12	C5	H13	107.903

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.789
2	C	0.948
3	C	-0.290
4	C	-0.251
5	C	0.068
6	O	-0.795
7	H	0.192
8	H	0.169
9	H	0.154
10	H	0.145
11	H	0.158
12	H	0.143
13	H	0.148

	x	y	z	Total
	-4.224	-0.605	0.340	4.281
CHELPG
AIM
ESP

	x	y	z
x	10.062	0.366	-0.067
y	0.366	8.814	0.052
z	-0.067	0.052	6.719

<r²>	146.405
(<r²>)^1/2	12.100

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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