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	hartrees
Energy at 0K	-286.305398
Energy at 298.15K	-286.314844
HF Energy	-286.305398
Nuclear repulsion energy	240.095475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3493	33.04
2	A	3171	3013	15.04
3	A	3160	3003	14.81
4	A	3119	2964	41.93
5	A	3102	2948	13.10
6	A	3091	2938	11.19
7	A	3037	2886	64.39
8	A	1875	1782	438.08
9	A	1561	1484	3.26
10	A	1523	1447	9.87
11	A	1493	1419	3.55
12	A	1475	1402	50.75
13	A	1393	1323	11.63
14	A	1361	1294	19.55
15	A	1329	1263	39.09
16	A	1289	1225	57.94
17	A	1263	1200	5.48
18	A	1231	1170	1.65
19	A	1201	1141	4.63
20	A	1112	1057	11.39
21	A	1102	1047	4.81
22	A	1028	977	11.59
23	A	945	898	0.28
24	A	922	876	1.63
25	A	909	864	3.20
26	A	830	789	6.28
27	A	703	668	9.84
28	A	643	611	25.43
29	A	572	544	48.45
30	A	496	471	67.31
31	A	470	447	10.79
32	A	196	187	4.94
33	A	145	138	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.090	-0.077
C2	0.902	0.002	-0.008
C3	-0.009	1.216	0.143
C4	-1.404	0.689	-0.194
C5	-1.320	-0.811	0.136
O6	2.116	-0.013	-0.042
H7	0.479	-2.016	-0.025
H8	0.064	1.559	1.183
H9	0.334	2.035	-0.494
H10	-2.209	1.187	0.354
H11	-1.601	0.813	-1.264
H12	-1.621	-1.011	1.176
H13	-1.954	-1.418	-0.518

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3671	2.3183	2.3212	1.4456	2.3010	1.0091	2.9330	3.1618	3.2582	2.8037	2.1159	2.1091
C2	1.3671		1.5254	2.4136	2.3704	1.2144	2.0618	2.1312	2.1655	3.3479	2.9153	2.9648	3.2301
C3	2.3183	1.5254		1.5289	2.4140	2.4621	3.2732	1.0975	1.0924	2.2096	2.1623	2.9366	3.3406
C4	2.3212	2.4136	1.5289		1.5383	3.5928	3.3008	2.1930	2.2185	1.0931	1.0951	2.1943	2.2019
C5	1.4456	2.3704	2.4140	1.5383		3.5315	2.1719	2.9370	3.3509	2.1970	2.1626	1.1009	1.0952
O6	2.3010	1.2144	2.4621	3.5928	3.5315		2.5858	2.8600	2.7520	4.5051	3.9987	4.0542	4.3315
H7	1.0091	2.0618	3.2732	3.3008	2.1719	2.5858		3.7958	4.0799	4.1983	3.7236	2.6198	2.5540
H8	2.9330	2.1312	1.0975	2.1930	2.9370	2.8600	3.7958		1.7644	2.4476	3.0525	3.0725	3.9786
H9	3.1618	2.1655	1.0924	2.2185	3.3509	2.7520	4.0799	1.7644		2.8113	2.4141	3.9856	4.1419
H10	3.2582	3.3479	2.2096	1.0931	2.1970	4.5051	4.1983	2.4476	2.8113		1.7689	2.4188	2.7590
H11	2.8037	2.9153	2.1623	1.0951	2.1626	3.9987	3.7236	3.0525	2.4141	1.7689		3.0468	2.3787
H12	2.1159	2.9648	2.9366	2.1943	1.1009	4.0542	2.6198	3.0725	3.9856	2.4188	3.0468		1.7748
H13	2.1091	3.2301	3.3406	2.2019	1.0952	4.3315	2.5540	3.9786	4.1419	2.7590	2.3787	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.415	N1	C2	O6	125.982
N1	C5	C4	102.097	N1	C5	H12	111.671
N1	C5	H13	111.467	C2	N1	C5	114.831
C2	N1	H7	119.617	C2	C3	C4	104.411
C2	C3	H8	107.565	C2	C3	H9	110.532
C3	C2	O6	127.595	C3	C4	C5	103.816
C3	C4	H10	113.818	C3	C4	H11	109.882
C4	C3	H8	112.181	C4	C3	H9	114.603
C4	C5	H12	111.417	C4	C5	H13	112.374
C5	N1	H7	123.463	C5	C4	H10	112.109
C5	C4	H11	109.257	H8	C3	H9	107.358
H10	C4	H11	107.876	H12	C5	H13	107.829

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

using model chemistry: PBE1PBE/6-31G*

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	-0.627
2	C	0.613
3	C	-0.446
4	C	-0.364
5	C	-0.166
6	O	-0.514
7	H	0.353
8	H	0.204
9	H	0.209
10	H	0.184
11	H	0.192
12	H	0.176
13	H	0.184

	x	y	z	Total
	-3.857	-0.664	0.375	3.931
CHELPG
AIM
ESP

	x	y	z
x	8.390	0.438	-0.094
y	0.438	7.252	0.050
z	-0.094	0.050	5.423

<r²>	145.181
(<r²>)^1/2	12.049

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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