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	hartrees
Energy at 0K	-286.306064
Energy at 298.15K	-286.315335
Nuclear repulsion energy	237.952693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3519	26.92
2	A	3074	3039	12.86
3	A	3063	3028	17.38
4	A	3022	2987	41.14
5	A	3005	2971	15.96
6	A	2995	2961	12.43
7	A	2937	2904	67.89
8	A	1747	1727	480.93
9	A	1486	1469	3.04
10	A	1451	1435	9.19
11	A	1422	1405	3.90
12	A	1398	1382	34.31
13	A	1321	1306	7.85
14	A	1293	1278	12.35
15	A	1257	1242	31.32
16	A	1227	1213	63.85
17	A	1205	1191	11.79
18	A	1170	1157	1.87
19	A	1147	1134	3.68
20	A	1060	1048	8.80
21	A	1049	1037	7.56
22	A	984	973	12.24
23	A	904	894	0.35
24	A	883	873	0.95
25	A	869	859	4.38
26	A	792	783	4.70
27	A	673	665	6.33
28	A	613	606	16.58
29	A	548	541	40.21
30	A	475	470	64.20
31	A	451	445	8.75
32	A	191	189	4.07
33	A	141	140	0.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.100	-0.078
C2	0.907	0.003	-0.007
C3	-0.010	1.226	0.140
C4	-1.417	0.696	-0.192
C5	-1.333	-0.817	0.136
O6	2.138	-0.013	-0.040
H7	0.483	-2.035	-0.029
H8	0.070	1.578	1.185
H9	0.335	2.045	-0.508
H10	-2.224	1.194	0.368
H11	-1.623	0.824	-1.268
H12	-1.632	-1.021	1.184
H13	-1.970	-1.428	-0.525

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3790	2.3382	2.3423	1.4597	2.3256	1.0180	2.9607	3.1840	3.2832	2.8329	2.1305	2.1261
C2	1.3790		1.5356	2.4321	2.3898	1.2321	2.0817	2.1449	2.1785	3.3702	2.9429	2.9855	3.2547
C3	2.3382	1.5356		1.5399	2.4339	2.4871	3.3022	1.1053	1.0999	2.2252	2.1780	2.9613	3.3658
C4	2.3423	2.4321	1.5399		1.5498	3.6288	3.3303	2.2105	2.2339	1.1007	1.1029	2.2107	2.2198
C5	1.4597	2.3898	2.4339	1.5498		3.5678	2.1929	2.9671	3.3744	2.2112	2.1789	1.1089	1.1029
O6	2.3256	1.2321	2.4871	3.6288	3.5678		2.6128	2.8829	2.7763	4.5444	4.0439	4.0901	4.3721
H7	1.0180	2.0817	3.3022	3.3303	2.1929	2.6128		3.8331	4.1101	4.2316	3.7605	2.6401	2.5749
H8	2.9607	2.1449	1.1053	2.2105	2.9671	2.8829	3.8331		1.7765	2.4651	3.0740	3.1065	4.0153
H9	3.1840	2.1785	1.0999	2.2339	3.3744	2.7763	4.1101	1.7765		2.8349	2.4285	4.0165	4.1682
H10	3.2832	3.3702	2.2252	1.1007	2.2112	4.5444	4.2316	2.4651	2.8349		1.7812	2.4340	2.7816
H11	2.8329	2.9429	2.1780	1.1029	2.1789	4.0439	3.7605	3.0740	2.4285	1.7812		3.0690	2.3972
H12	2.1305	2.9855	2.9613	2.2107	1.1089	4.0901	2.6401	3.1065	4.0165	2.4340	3.0690		1.7895
H13	2.1261	3.2547	3.3658	2.2198	1.1029	4.3721	2.5749	4.0153	4.1682	2.7816	2.3972	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.562	N1	C2	O6	125.821
N1	C5	C4	102.169	N1	C5	H12	111.347
N1	C5	H13	111.368	C2	N1	C5	114.646
C2	N1	H7	119.806	C2	C3	C4	104.514
C2	C3	H8	107.496	C2	C3	H9	110.403
C3	C2	O6	127.611	C3	C4	C5	103.949
C3	C4	H10	113.811	C3	C4	H11	109.893
C4	C3	H8	112.327	C4	C3	H9	114.576
C4	C5	H12	111.425	C4	C5	H13	112.517
C5	N1	H7	123.530	C5	C4	H10	111.963
C5	C4	H11	109.290	H8	C3	H9	107.329
H10	C4	H11	107.859	H12	C5	H13	108.010

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

using model chemistry: PBEPBE/6-31+G**

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	-0.292
2	C	0.163
3	C	-0.160
4	C	-0.331
5	C	-0.286
6	O	-0.495
7	H	0.309
8	H	0.198
9	H	0.196
10	H	0.174
11	H	0.188
12	H	0.169
13	H	0.168

	x	y	z	Total
	-4.234	-0.641	0.366	4.297
CHELPG
AIM
ESP

	x	y	z
x	10.242	0.463	-0.100
y	0.463	8.842	0.078
z	-0.100	0.078	6.666

<r²>	148.258
(<r²>)^1/2	12.176

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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