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	hartrees
Energy at 0K	-286.348569
Energy at 298.15K	-286.357879
Nuclear repulsion energy	238.494557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3509	13.51
2	A	3058	3026	22.89
3	A	3045	3014	22.88
4	A	3006	2974	56.52
5	A	2991	2960	13.68
6	A	2982	2951	17.48
7	A	2920	2890	76.36
8	A	1769	1750	407.27
9	A	1498	1482	2.56
10	A	1461	1446	9.24
11	A	1435	1420	4.06
12	A	1405	1391	27.10
13	A	1330	1316	8.12
14	A	1303	1289	7.61
15	A	1260	1247	17.90
16	A	1231	1218	57.45
17	A	1211	1199	34.85
18	A	1177	1165	1.94
19	A	1157	1144	4.08
20	A	1067	1056	5.99
21	A	1054	1043	10.46
22	A	987	977	13.52
23	A	908	899	0.26
24	A	888	879	1.21
25	A	869	860	4.08
26	A	793	784	6.28
27	A	677	670	8.37
28	A	621	614	23.98
29	A	558	552	42.29
30	A	484	479	60.37
31	A	453	448	8.30
32	A	194	192	4.11
33	A	142	140	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.097	-0.079
C2	0.911	0.003	-0.008
C3	-0.012	1.223	0.142
C4	-1.414	0.693	-0.194
C5	-1.330	-0.815	0.138
O6	2.132	-0.013	-0.040
H7	0.479	-2.031	-0.031
H8	0.064	1.573	1.186
H9	0.333	2.045	-0.500
H10	-2.224	1.192	0.357
H11	-1.614	0.818	-1.270
H12	-1.630	-1.016	1.185
H13	-1.969	-1.427	-0.519

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3787	2.3319	2.3356	1.4560	2.3194	1.0162	2.9539	3.1794	3.2783	2.8213	2.1292	2.1232
C2	1.3787		1.5370	2.4322	2.3895	1.2221	2.0793	2.1464	2.1783	3.3725	2.9377	2.9857	3.2551
C3	2.3319	1.5370		1.5359	2.4266	2.4817	3.2952	1.1039	1.0984	2.2224	2.1734	2.9525	3.3594
C4	2.3356	2.4322	1.5359		1.5463	3.6192	3.3212	2.2054	2.2298	1.0993	1.1013	2.2069	2.2152
C5	1.4560	2.3895	2.4266	1.5463		3.5583	2.1862	2.9566	3.3687	2.2082	2.1743	1.1078	1.1016
O6	2.3194	1.2221	2.4817	3.6192	3.5583		2.6089	2.8802	2.7718	4.5372	4.0293	4.0816	4.3642
H7	1.0162	2.0793	3.2952	3.3212	2.1862	2.6089		3.8262	4.1051	4.2245	3.7455	2.6373	2.5678
H8	2.9539	2.1464	1.1039	2.2054	2.9566	2.8802	3.8262		1.7715	2.4633	3.0690	3.0935	4.0044
H9	3.1794	2.1783	1.0984	2.2298	3.3687	2.7718	4.1051	1.7715		2.8279	2.4266	4.0074	4.1652
H10	3.2783	3.3725	2.2224	1.0993	2.2082	4.5372	4.2245	2.4633	2.8279		1.7773	2.4326	2.7734
H11	2.8213	2.9377	2.1734	1.1013	2.1743	4.0293	3.7455	3.0690	2.4266	1.7773		3.0644	2.3933
H12	2.1292	2.9857	2.9525	2.2069	1.1078	4.0816	2.6373	3.0935	4.0074	2.4326	3.0644		1.7851
H13	2.1232	3.2551	3.3594	2.2152	1.1016	4.3642	2.5678	4.0044	4.1652	2.7734	2.3933	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.093	N1	C2	O6	126.098
N1	C5	C4	102.102	N1	C5	H12	111.577
N1	C5	H13	111.475	C2	N1	C5	114.885
C2	N1	H7	119.741	C2	C3	C4	104.649
C2	C3	H8	107.595	C2	C3	H9	110.385
C3	C2	O6	127.801	C3	C4	C5	103.867
C3	C4	H10	113.961	C3	C4	H11	109.904
C4	C3	H8	112.291	C4	C3	H9	114.635
C4	C5	H12	111.439	C4	C5	H13	112.476
C5	N1	H7	123.356	C5	C4	H10	112.051
C5	C4	H11	109.259	H8	C3	H9	107.103
H10	C4	H11	107.724	H12	C5	H13	107.789

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

using model chemistry: PBEPBE/6-311G*

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	-0.534
2	C	0.422
3	C	-0.555
4	C	-0.458
5	C	-0.259
6	O	-0.330
7	H	0.333
8	H	0.238
9	H	0.244
10	H	0.226
11	H	0.231
12	H	0.217
13	H	0.225

	x	y	z	Total
	-3.743	-0.760	0.343	3.835
CHELPG
AIM
ESP

	x	y	z
x	9.205	0.433	-0.091
y	0.433	8.208	0.050
z	-0.091	0.050	5.974

<r²>	147.305
(<r²>)^1/2	12.137

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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