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	hartrees
Energy at 0K	-286.298892
Energy at 298.15K	-286.308182
Nuclear repulsion energy	238.093108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3508	20.94
2	A	3065	3047	13.99
3	A	3054	3037	17.03
4	A	3006	2989	48.16
5	A	2992	2975	11.00
6	A	2983	2966	13.66
7	A	2910	2894	72.21
8	A	1780	1770	373.82
9	A	1457	1448	4.19
10	A	1419	1411	12.53
11	A	1392	1384	15.90
12	A	1383	1375	19.51
13	A	1313	1306	10.70
14	A	1284	1277	15.82
15	A	1246	1238	39.36
16	A	1212	1205	42.27
17	A	1194	1187	7.04
18	A	1161	1154	2.22
19	A	1133	1126	3.43
20	A	1058	1052	12.14
21	A	1040	1034	2.13
22	A	983	977	10.78
23	A	910	904	0.26
24	A	878	873	1.72
25	A	867	862	2.88
26	A	789	785	5.62
27	A	673	669	7.09
28	A	614	610	14.98
29	A	545	542	32.62
30	A	478	475	54.60
31	A	452	449	8.73
32	A	200	198	3.50
33	A	140	139	1.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	-1.098	-0.086
C2	0.910	0.005	-0.008
C3	-0.015	1.224	0.147
C4	-1.413	0.691	-0.202
C5	-1.328	-0.814	0.144
O6	2.135	-0.013	-0.041
H7	0.482	-2.035	-0.020
H8	0.055	1.560	1.205
H9	0.335	2.061	-0.485
H10	-2.238	1.197	0.335
H11	-1.597	0.804	-1.290
H12	-1.623	-1.005	1.204
H13	-1.982	-1.435	-0.502

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.113	N1	C2	O6	125.874
N1	C5	C4	102.007	N1	C5	H12	111.832
N1	C5	H13	111.684	C2	N1	C5	114.581
C2	N1	H7	119.500	C2	C3	C4	104.429
C2	C3	H8	107.297	C2	C3	H9	110.597
C3	C2	O6	128.006	C3	C4	C5	103.700
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

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.127
2	C	0.085
3	C	-0.049
4	C	-0.053
5	C	0.063
6	O	-0.235
7	H	0.085
8	H	0.054
9	H	0.044
10	H	0.025
11	H	0.041
12	H	0.033
13	H	0.033

	x	y	z	Total
	-3.535	-0.747	0.325	3.628
CHELPG
AIM
ESP

	x	y	z
x	9.075	0.429	-0.098
y	0.429	8.091	0.029
z	-0.098	0.029	5.873

<r²>	147.357
(<r²>)^1/2	12.139

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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