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	hartrees
Energy at 0K	-52.706272
Energy at 298.15K	-52.715560
Nuclear repulsion energy	128.486642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3490	25.15
2	A	3140	3032	44.66
3	A	3123	3016	26.83
4	A	3089	2983	54.34
5	A	3073	2968	21.41
6	A	3067	2961	22.90
7	A	3015	2912	83.10
8	A	1794	1733	477.47
9	A	1532	1479	3.11
10	A	1497	1446	7.72
11	A	1470	1420	4.35
12	A	1432	1383	38.25
13	A	1357	1310	8.36
14	A	1333	1287	19.43
15	A	1302	1257	41.54
16	A	1254	1211	66.93
17	A	1233	1190	14.90
18	A	1206	1165	0.96
19	A	1173	1133	3.26
20	A	1075	1039	1.29
21	A	1068	1031	13.62
22	A	994	960	13.98
23	A	914	882	0.38
24	A	892	862	1.60
25	A	877	847	2.97
26	A	803	776	6.60
27	A	677	654	8.56
28	A	618	596	19.38
29	A	550	531	39.88
30	A	484	467	79.13
31	A	455	440	12.50
32	A	190	184	6.28
33	A	135	130	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.107	-1.107	-0.110
C2	0.932	0.002	-0.014
C3	0.010	1.236	0.135
C4	-1.408	0.697	-0.194
C5	-1.313	-0.823	0.147
O6	2.165	-0.012	-0.032
H7	0.513	-2.038	-0.025
H8	0.092	1.588	1.179
H9	0.353	2.049	-0.522
H10	-2.211	1.196	0.370
H11	-1.615	0.817	-1.270
H12	-1.581	-1.017	1.205
H13	-1.965	-1.440	-0.493

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3864	2.3586	2.3577	1.4713	2.3329	1.0191	2.9879	3.1924	3.3033	2.8308	2.1416	2.1337
C2	1.3864		1.5478	2.4477	2.3976	1.2332	2.0832	2.1550	2.1865	3.3843	2.9542	2.9733	3.2720
C3	2.3586	1.5478		1.5520	2.4473	2.4963	3.3169	1.1042	1.0997	2.2337	2.1884	2.9582	3.3849
C4	2.3577	2.4477	1.5520		1.5604	3.6463	3.3469	2.2193	2.2436	1.1011	1.1023	2.2191	2.2286
C5	1.4713	2.3976	2.4473	1.5604		3.5761	2.2008	2.9745	3.3863	2.2207	2.1881	1.1081	1.1029
O6	2.3329	1.2332	2.4963	3.6463	3.5761		2.6144	2.8855	2.7876	4.5578	4.0628	4.0710	4.3948
H7	1.0191	2.0832	3.3169	3.3469	2.2008	2.6144		3.8441	4.1201	4.2474	3.7723	2.6347	2.5926
H8	2.9879	2.1550	1.1042	2.2193	2.9745	2.8855	3.8441		1.7811	2.4717	3.0824	3.0956	4.0240
H9	3.1924	2.1865	1.0997	2.2436	3.3863	2.7876	4.1201	1.7811		2.8453	2.4386	4.0146	4.1886
H10	3.3033	3.3843	2.2337	1.1011	2.2207	4.5578	4.2474	2.4717	2.8453		1.7858	2.4478	2.7845
H11	2.8308	2.9542	2.1884	1.1023	2.1881	4.0628	3.7723	3.0824	2.4386	1.7858		3.0804	2.4125
H12	2.1416	2.9733	2.9582	2.2191	1.1081	4.0710	2.6347	3.0956	4.0146	2.4478	3.0804		1.7915
H13	2.1337	3.2720	3.3849	2.2286	1.1029	4.3948	2.5926	4.0240	4.1886	2.7845	2.4125	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.868	N1	C2	O6	125.792
N1	C5	C4	102.059	N1	C5	H12	111.483
N1	C5	H13	111.162	C2	N1	C5	114.041
C2	N1	H7	119.217	C2	C3	C4	104.301
C2	C3	H8	107.525	C2	C3	H9	110.208
C3	C2	O6	127.335	C3	C4	C5	103.680
C3	C4	H10	113.602	C3	C4	H11	109.915
C4	C3	H8	112.245	C4	C3	H9	114.500
C4	C5	H12	111.395	C4	C5	H13	112.469
C5	N1	H7	123.168	C5	C4	H10	111.942
C5	C4	H11	109.314	H8	C3	H9	107.834
H10	C4	H11	108.289	H12	C5	H13	108.245

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

using model chemistry: B3LYP/CEP-31G*

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	-0.090
2	C	-0.386
3	C	-0.152
4	C	-0.264
5	C	-0.313
6	O	-0.116
7	H	0.325
8	H	0.153
9	H	0.189
10	H	0.179
11	H	0.144
12	H	0.146
13	H	0.184

	x	y	z	Total
	-4.238	-0.572	0.471	4.302
CHELPG
AIM
ESP

	x	y	z
x	9.153	-0.177	0.369
y	-0.177	7.379	0.039
z	0.369	0.039	5.579

<r²>	120.392
(<r²>)^1/2	10.972

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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