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	hartrees
Energy at 0K	-286.478939
Energy at 298.15K	-286.488518
Nuclear repulsion energy	238.638326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3515	33.36
2	A	3183	3013	16.63
3	A	3171	3001	15.88
4	A	3133	2965	37.12
5	A	3107	2941	16.41
6	A	3099	2933	11.24
7	A	3059	2895	60.27
8	A	1783	1688	399.11
9	A	1580	1496	3.16
10	A	1548	1465	9.17
11	A	1522	1441	5.89
12	A	1484	1405	30.53
13	A	1411	1336	9.25
14	A	1371	1298	2.16
15	A	1344	1272	2.07
16	A	1324	1254	126.43
17	A	1278	1209	7.88
18	A	1246	1179	0.68
19	A	1222	1157	5.50
20	A	1135	1075	4.02
21	A	1112	1052	12.25
22	A	1037	982	17.97
23	A	952	901	0.99
24	A	939	889	3.50
25	A	915	866	2.50
26	A	842	797	6.57
27	A	709	671	9.72
28	A	681	645	111.85
29	A	623	590	46.73
30	A	523	495	29.99
31	A	470	445	10.66
32	A	203	192	0.56
33	A	147	139	1.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.098	-0.029
C2	0.899	-0.001	-0.000
C3	0.001	1.220	0.144
C4	-1.409	0.704	-0.185
C5	-1.342	-0.814	0.108
O6	2.137	-0.019	-0.058
H7	0.464	-2.028	-0.064
H8	0.079	1.584	1.175
H9	0.344	2.021	-0.511
H10	-2.193	1.195	0.392
H11	-1.625	0.861	-1.245
H12	-1.698	-1.045	1.120
H13	-1.935	-1.398	-0.601

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3683	2.3257	2.3432	1.4576	2.3227	1.0058	2.9400	3.1673	3.2575	2.8687	2.1184	2.1165
C2	1.3683		1.5221	2.4197	2.3858	1.2403	2.0732	2.1367	2.1586	3.3385	2.9433	3.0141	3.2152
C3	2.3257	1.5221		1.5369	2.4375	2.4774	3.2866	1.0960	1.0905	2.2086	2.1686	2.9949	3.3395
C4	2.3432	2.4197	1.5369		1.5472	3.6212	3.3139	2.1990	2.2168	1.0911	1.0938	2.2014	2.2058
C5	1.4576	2.3858	2.4375	1.5472		3.5730	2.1828	2.9843	3.3562	2.2008	2.1724	1.0975	1.0929
O6	2.3227	1.2403	2.4774	3.6212	3.5730		2.6144	2.8855	2.7538	4.5201	4.0423	4.1411	4.3334
H7	1.0058	2.0732	3.2866	3.3139	2.1828	2.6144		3.8375	4.0750	4.2021	3.7556	2.6535	2.5375
H8	2.9400	2.1367	1.0960	2.1990	2.9843	2.8855	3.8375		1.7619	2.4341	3.0465	3.1735	4.0119
H9	3.1673	2.1586	1.0905	2.2168	3.3562	2.7538	4.0750	1.7619		2.8171	2.4001	4.0291	4.1096
H10	3.2575	3.3385	2.2086	1.0911	2.2008	4.5201	4.2021	2.4341	2.8171		1.7654	2.4077	2.7888
H11	2.8687	2.9433	2.1686	1.0938	2.1724	4.0423	3.7556	3.0465	2.4001	1.7654		3.0393	2.3696
H12	2.1184	3.0141	2.9949	2.2014	1.0975	4.1411	2.6535	3.1735	4.0291	2.4077	3.0393		1.7726
H13	2.1165	3.2152	3.3395	2.2058	1.0929	4.3334	2.5375	4.0119	4.1096	2.7888	2.3696	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.027	N1	C2	O6	125.771
N1	C5	C4	102.446	N1	C5	H12	111.228
N1	C5	H13	111.361	C2	N1	C5	115.150
C2	N1	H7	120.918	C2	C3	C4	104.556
C2	C3	H8	108.296	C2	C3	H9	110.331
C3	C2	O6	127.192	C3	C4	C5	104.432
C3	C4	H10	113.277	C3	C4	H11	109.897
C4	C3	H8	112.186	C4	C3	H9	113.988
C4	C5	H12	111.559	C4	C5	H13	112.192
C5	N1	H7	123.733	C5	C4	H10	111.898
C5	C4	H11	109.485	H8	C3	H9	107.371
H10	C4	H11	107.808	H12	C5	H13	108.051

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

using model chemistry: mPW1PW91/6-31G

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	-0.685
2	C	0.557
3	C	-0.410
4	C	-0.355
5	C	-0.122
6	O	-0.481
7	H	0.350
8	H	0.205
9	H	0.208
10	H	0.179
11	H	0.189
12	H	0.181
13	H	0.184

	x	y	z	Total
	-4.386	-0.648	0.270	4.442
CHELPG
AIM
ESP

	x	y	z
x	8.411	0.510	-0.140
y	0.510	7.021	0.067
z	-0.140	0.067	5.194

<r²>	147.180
(<r²>)^1/2	12.132

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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