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	hartrees
Energy at 0K	-284.711975
Energy at 298.15K	-284.721341
Nuclear repulsion energy	236.336659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3462	18.89
2	A	3090	3062	13.23
3	A	3079	3051	13.90
4	A	3030	3003	39.87
5	A	3016	2989	8.89
6	A	3001	2974	10.57
7	A	2945	2918	59.04
8	A	1738	1722	264.95
9	A	1528	1514	2.87
10	A	1497	1484	7.16
11	A	1472	1459	6.72
12	A	1399	1386	13.05
13	A	1337	1325	2.49
14	A	1323	1311	7.83
15	A	1285	1274	0.95
16	A	1246	1234	15.53
17	A	1195	1184	69.49
18	A	1186	1175	46.19
19	A	1168	1157	2.51
20	A	1080	1070	1.59
21	A	1042	1033	12.18
22	A	979	970	18.12
23	A	905	897	0.33
24	A	893	885	2.41
25	A	869	862	3.55
26	A	783	776	8.27
27	A	668	661	9.10
28	A	640	635	52.06
29	A	570	564	51.39
30	A	497	493	49.50
31	A	443	439	6.27
32	A	205	203	2.12
33	A	150	148	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.106	-0.033
C2	0.919	0.003	-0.000
C3	-0.020	1.228	0.178
C4	-1.416	0.701	-0.232
C5	-1.354	-0.818	0.131
O6	2.161	-0.011	-0.070
H7	0.466	-2.052	-0.065
H8	0.002	1.521	1.245
H9	0.338	2.073	-0.428
H10	-2.247	1.211	0.278
H11	-1.540	0.802	-1.324
H12	-1.689	-0.987	1.174
H13	-1.971	-1.430	-0.549

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3891	2.3453	2.3556	1.4742	2.3488	1.0221	2.9222	3.2128	3.3003	2.8175	2.1475	2.1419
C2	1.3891		1.5535	2.4476	2.4199	1.2438	2.1060	2.1668	2.1915	3.4000	2.9046	3.0269	3.2717
C3	2.3453	1.5535		1.5470	2.4423	2.5203	3.3251	1.1066	1.0998	2.2294	2.1789	2.9469	3.3758
C4	2.3556	2.4476	1.5470		1.5628	3.6501	3.3394	2.2053	2.2350	1.1007	1.1034	2.2142	2.2246
C5	1.4742	2.4199	2.4423	1.5628		3.6113	2.2079	2.9237	3.3954	2.2215	2.1851	1.1088	1.1032
O6	2.3488	1.2438	2.5203	3.6501	3.6113		2.6531	2.9557	2.7913	4.5873	3.9911	4.1619	4.3943
H7	1.0221	2.1060	3.3251	3.3394	2.2079	2.6531		3.8341	4.1432	4.2579	3.7094	2.7045	2.5614
H8	2.9222	2.1668	1.1066	2.2053	2.9237	2.9557	3.8341		1.7934	2.4678	3.0811	3.0259	3.9768
H9	3.2128	2.1915	1.0998	2.2350	3.3954	2.7913	4.1432	1.7934		2.8152	2.4382	4.0050	4.1968
H10	3.3003	3.4000	2.2294	1.1007	2.2215	4.5873	4.2579	2.4678	2.8152		1.7979	2.4385	2.7807
H11	2.8175	2.9046	2.1789	1.1034	2.1851	3.9911	3.7094	3.0811	2.4382	1.7979		3.0763	2.4016
H12	2.1475	3.0269	2.9469	2.2142	1.1088	4.1619	2.7045	3.0259	4.0050	2.4385	3.0763		1.8006
H13	2.1419	3.2717	3.3758	2.2246	1.1032	4.3943	2.5614	3.9768	4.1968	2.7807	2.4016	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.555	N1	C2	O6	126.188
N1	C5	C4	101.683	N1	C5	H12	111.700
N1	C5	H13	111.597	C2	N1	C5	115.339
C2	N1	H7	120.965	C2	C3	C4	104.262
C2	C3	H8	107.913	C2	C3	H9	110.202
C3	C2	O6	128.238	C3	C4	C5	103.507
C3	C4	H10	113.639	C3	C4	H11	109.451
C4	C3	H8	111.333	C4	C3	H9	114.157
C4	C5	H12	110.806	C4	C5	H13	111.961
C5	N1	H7	123.352	C5	C4	H10	111.863
C5	C4	H11	108.859	H8	C3	H9	108.751
H10	C4	H11	109.318	H12	C5	H13	108.983

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

using model chemistry: PBEPBE/3-21G

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	-0.639
2	C	0.600
3	C	-0.500
4	C	-0.429
5	C	-0.227
6	O	-0.472
7	H	0.317
8	H	0.237
9	H	0.236
10	H	0.214
11	H	0.228
12	H	0.214
13	H	0.221

	x	y	z	Total
	-3.593	-0.837	0.268	3.699
CHELPG
AIM
ESP

	x	y	z
x	8.250	0.472	-0.173
y	0.472	7.055	0.082
z	-0.173	0.082	5.034

<r²>	149.115
(<r²>)^1/2	12.211

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

using model chemistry: PBEPBE/3-21G

States and conformations

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