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	hartrees
Energy at 0K	-286.550315
Energy at 298.15K	-286.559730
Nuclear repulsion energy	240.017453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3527	32.51
2	A	3142	3021	15.36
3	A	3130	3009	15.65
4	A	3084	2965	46.16
5	A	3070	2952	9.57
6	A	3064	2946	14.37
7	A	3001	2886	64.91
8	A	1848	1776	416.40
9	A	1532	1473	3.79
10	A	1491	1434	7.64
11	A	1461	1405	3.26
12	A	1448	1392	40.92
13	A	1367	1315	10.37
14	A	1335	1284	18.65
15	A	1301	1251	37.27
16	A	1266	1217	55.48
17	A	1245	1197	8.92
18	A	1209	1162	1.51
19	A	1185	1139	3.86
20	A	1096	1054	11.37
21	A	1084	1043	3.87
22	A	1014	975	9.76
23	A	932	896	0.30
24	A	908	873	1.26
25	A	894	860	3.58
26	A	816	784	5.57
27	A	695	668	6.85
28	A	639	615	19.53
29	A	567	546	33.95
30	A	490	471	60.13
31	A	467	449	11.20
32	A	191	183	3.56
33	A	142	136	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.091	-0.074
C2	0.905	0.003	-0.007
C3	-0.009	1.219	0.141
C4	-1.407	0.690	-0.190
C5	-1.319	-0.814	0.132
O6	2.114	-0.013	-0.043
H7	0.480	-2.015	-0.024
H8	0.069	1.566	1.178
H9	0.331	2.035	-0.500
H10	-2.208	1.183	0.365
H11	-1.612	0.820	-1.257
H12	-1.629	-1.021	1.168
H13	-1.950	-1.417	-0.529

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3685	2.3221	2.3262	1.4456	2.2979	1.0067	2.9371	3.1642	3.2588	2.8158	2.1172	2.1103
C2	1.3685		1.5286	2.4186	2.3730	1.2101	2.0624	2.1319	2.1682	3.3498	2.9264	2.9741	3.2309
C3	2.3221	1.5286		1.5308	2.4188	2.4618	3.2756	1.0966	1.0913	2.2111	2.1639	2.9493	3.3420
C4	2.3262	2.4186	1.5308		1.5409	3.5936	3.3029	2.1947	2.2195	1.0920	1.0943	2.1960	2.2029
C5	1.4456	2.3730	2.4188	1.5409		3.5295	2.1689	2.9470	3.3525	2.1981	2.1644	1.1007	1.0951
O6	2.2979	1.2101	2.4618	3.5936	3.5295		2.5843	2.8576	2.7534	4.5033	4.0064	4.0606	4.3271
H7	1.0067	2.0624	3.2756	3.3029	2.1689	2.5843		3.7998	4.0808	4.1959	3.7330	2.6180	2.5528
H8	2.9371	2.1319	1.0966	2.1947	2.9470	2.8576	3.7998		1.7617	2.4485	3.0516	3.0944	3.9863
H9	3.1642	2.1682	1.0913	2.2195	3.3525	2.7534	4.0808	1.7617		2.8150	2.4139	3.9953	4.1383
H10	3.2588	3.3498	2.2111	1.0920	2.1981	4.5033	4.1959	2.4485	2.8150		1.7657	2.4163	2.7616
H11	2.8158	2.9264	2.1639	1.0943	2.1644	4.0064	3.7330	3.0516	2.4139	1.7657		3.0447	2.3771
H12	2.1172	2.9741	2.9493	2.1960	1.1007	4.0606	2.6180	3.0944	3.9953	2.4163	3.0447		1.7717
H13	2.1103	3.2309	3.3420	2.2029	1.0951	4.3271	2.5528	3.9863	4.1383	2.7616	2.3771	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.422	N1	C2	O6	125.925
N1	C5	C4	102.273	N1	C5	H12	111.792
N1	C5	H13	111.579	C2	N1	C5	114.941
C2	N1	H7	119.749	C2	C3	C4	104.473
C2	C3	H8	107.463	C2	C3	H9	110.591
C3	C2	O6	127.648	C3	C4	C5	103.896
C3	C4	H10	113.870	C3	C4	H11	109.921
C4	C3	H8	112.246	C4	C3	H9	114.612
C4	C5	H12	111.377	C4	C5	H13	112.277
C5	N1	H7	123.368	C5	C4	H10	112.080
C5	C4	H11	109.270	H8	C3	H9	107.264
H10	C4	H11	107.732	H12	C5	H13	107.582

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.346
2	C	0.441
3	C	-0.375
4	C	-0.266
5	C	-0.194
6	O	-0.399
7	H	0.273
8	H	0.156
9	H	0.158
10	H	0.137
11	H	0.145
12	H	0.130
13	H	0.139

	x	y	z	Total
	-3.747	-0.666	0.323	3.819
CHELPG
AIM
ESP

	x	y	z
x	8.733	0.402	-0.078
y	0.402	7.664	0.040
z	-0.078	0.040	5.779

<r²>	145.205
(<r²>)^1/2	12.050

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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