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	hartrees
Energy at 0K	-286.546425
Energy at 298.15K	-286.555862
Nuclear repulsion energy	239.650813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3510	33.01
2	A	3142	3032	13.54
3	A	3130	3021	17.72
4	A	3087	2979	44.98
5	A	3069	2962	13.24
6	A	3061	2954	13.30
7	A	2998	2893	69.83
8	A	1845	1780	433.93
9	A	1509	1456	4.65
10	A	1471	1419	18.71
11	A	1446	1395	28.33
12	A	1433	1383	15.23
13	A	1363	1315	12.51
14	A	1332	1286	22.04
15	A	1299	1253	44.66
16	A	1257	1213	43.17
17	A	1236	1193	4.48
18	A	1205	1163	1.64
19	A	1173	1132	3.93
20	A	1092	1054	13.20
21	A	1077	1040	2.18
22	A	1012	976	10.91
23	A	935	902	0.29
24	A	906	874	1.79
25	A	896	865	3.07
26	A	817	789	5.66
27	A	694	670	7.91
28	A	637	615	18.01
29	A	565	545	35.32
30	A	491	474	60.06
31	A	469	452	10.82
32	A	201	194	3.91
33	A	143	138	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.092	-0.082
C2	0.903	0.003	-0.008
C3	-0.011	1.218	0.144
C4	-1.405	0.689	-0.197
C5	-1.321	-0.810	0.140
O6	2.118	-0.013	-0.041
H7	0.481	-2.022	-0.023
H8	0.063	1.555	1.193
H9	0.337	2.045	-0.489
H10	-2.219	1.192	0.344
H11	-1.596	0.808	-1.275
H12	-1.618	-1.006	1.189
H13	-1.965	-1.424	-0.509

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3710	2.3233	2.3238	1.4481	2.3043	1.0129	2.9384	3.1742	3.2703	2.8019	2.1244	2.1176
C2	1.3710		1.5278	2.4156	2.3724	1.2153	2.0683	2.1343	2.1731	3.3594	2.9152	2.9678	3.2426
C3	2.3233	1.5278		1.5300	2.4142	2.4660	3.2809	1.1037	1.0982	2.2176	2.1671	2.9363	3.3503
C4	2.3238	2.4156	1.5300		1.5390	3.5959	3.3072	2.1995	2.2268	1.0989	1.1015	2.2002	2.2078
C5	1.4481	2.3724	2.4142	1.5390		3.5342	2.1772	2.9354	3.3608	2.2036	2.1672	1.1076	1.1013
O6	2.3043	1.2153	2.4660	3.5959	3.5342		2.5909	2.8640	2.7588	4.5178	3.9987	4.0566	4.3451
H7	1.0129	2.0683	3.2809	3.3072	2.1772	2.5909		3.8004	4.0961	4.2132	3.7268	2.6276	2.5650
H8	2.9384	2.1343	1.1037	2.1995	2.9354	2.8640	3.8004		1.7726	2.4622	3.0664	3.0640	3.9852
H9	3.1742	2.1731	1.0982	2.2268	3.3608	2.7588	4.0961	1.7726		2.8205	2.4259	3.9935	4.1633
H10	3.2703	3.3594	2.2176	1.0989	2.2036	4.5178	4.2132	2.4622	2.8205		1.7773	2.4302	2.7624
H11	2.8019	2.9152	2.1671	1.1015	2.1672	3.9987	3.7268	3.0664	2.4259	1.7773		3.0600	2.3882
H12	2.1244	2.9678	2.9363	2.2002	1.1076	4.0566	2.6276	3.0640	3.9935	2.4302	3.0600		1.7820
H13	2.1176	3.2426	3.3503	2.2078	1.1013	4.3451	2.5650	3.9852	4.1633	2.7624	2.3882	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.415	N1	C2	O6	125.888
N1	C5	C4	102.106	N1	C5	H12	111.765
N1	C5	H13	111.609	C2	N1	C5	114.579
C2	N1	H7	119.610	C2	C3	C4	104.372
C2	C3	H8	107.297	C2	C3	H9	110.629
C3	C2	O6	127.690	C3	C4	C5	103.746
C3	C4	H10	114.029	C3	C4	H11	109.809
C4	C3	H8	112.251	C4	C3	H9	114.846
C4	C5	H12	111.423	C4	C5	H13	112.424
C5	N1	H7	123.460	C5	C4	H10	112.228
C5	C4	H11	109.195	H8	C3	H9	107.229
H10	C4	H11	107.745	H12	C5	H13	107.555

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

using model chemistry: B3PW91/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	-0.185
2	C	0.141
3	C	-0.077
4	C	-0.082
5	C	0.063
6	O	-0.274
7	H	0.101
8	H	0.068
9	H	0.061
10	H	0.040
11	H	0.054
12	H	0.045
13	H	0.045

	x	y	z	Total
	-3.726	-0.695	0.344	3.806
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	144.381
(<r²>)^1/2	12.016

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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