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	hartrees
Energy at 0K	-284.981451
Energy at 298.15K	-284.991196
Nuclear repulsion energy	241.970916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3518	47.78
2	A	3257	2960	21.75
3	A	3238	2942	35.78
4	A	3216	2922	50.72
5	A	3187	2896	22.41
6	A	3184	2893	13.75
7	A	3143	2856	67.98
8	A	1956	1777	660.06
9	A	1665	1513	3.59
10	A	1625	1477	10.71
11	A	1591	1445	2.71
12	A	1586	1441	52.71
13	A	1498	1361	9.49
14	A	1463	1329	29.09
15	A	1434	1303	35.88
16	A	1379	1253	95.81
17	A	1351	1227	19.51
18	A	1321	1201	0.73
19	A	1289	1171	5.90
20	A	1191	1082	0.28
21	A	1158	1052	20.88
22	A	1068	970	10.87
23	A	982	892	3.14
24	A	976	886	3.29
25	A	950	863	5.52
26	A	881	800	5.12
27	A	745	677	10.06
28	A	694	631	24.69
29	A	611	555	45.07
30	A	525	477	61.91
31	A	508	462	25.67
32	A	204	185	5.15
33	A	149	135	0.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.087	-0.080
C2	0.896	-0.002	-0.008
C3	-0.001	1.214	0.138
C4	-1.402	0.688	-0.188
C5	-1.311	-0.810	0.136
O6	2.086	-0.010	-0.039
H7	0.485	-1.996	-0.025
H8	0.079	1.552	1.165
H9	0.337	2.016	-0.500
H10	-2.187	1.180	0.368
H11	-1.609	0.817	-1.243
H12	-1.603	-1.013	1.162
H13	-1.933	-1.411	-0.513

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3527	2.3127	2.3223	1.4458	2.2665	0.9920	2.9177	3.1409	3.2457	2.8046	2.1030	2.0965
C2	1.3527		1.5180	2.4062	2.3550	1.1899	2.0361	2.1113	2.1511	3.3238	2.9103	2.9395	3.2016
C3	2.3127	1.5180		1.5312	2.4109	2.4256	3.2503	1.0847	1.0795	2.1987	2.1560	2.9286	3.3239
C4	2.3223	2.4062	1.5312		1.5357	3.5599	3.2849	2.1843	2.2105	1.0806	1.0827	2.1814	2.1897
C5	1.4458	2.3550	2.4109	1.5357		3.4940	2.1579	2.9278	3.3332	2.1872	2.1531	1.0866	1.0815
O6	2.2665	1.1899	2.4256	3.5599	3.4940		2.5507	2.8133	2.7157	4.4545	3.9726	4.0073	4.2830
H7	0.9920	2.0361	3.2503	3.2849	2.1579	2.5507		3.7639	4.0428	4.1693	3.7116	2.5955	2.5359
H8	2.9177	2.1113	1.0847	2.1843	2.9278	2.8133	3.7639		1.7480	2.4318	3.0315	3.0677	3.9557
H9	3.1409	2.1511	1.0795	2.2105	3.3332	2.7157	4.0428	1.7480		2.7976	2.4039	3.9633	4.1115
H10	3.2457	3.3238	2.1987	1.0806	2.1872	4.4545	4.1693	2.4318	2.7976		1.7495	2.4050	2.7483
H11	2.8046	2.9103	2.1560	1.0827	2.1531	3.9726	3.7116	3.0315	2.4039	1.7495		3.0222	2.3665
H12	2.1030	2.9395	2.9286	2.1814	1.0866	4.0073	2.5955	3.0677	3.9633	2.4050	3.0222		1.7533
H13	2.0965	3.2016	3.3239	2.1897	1.0815	4.2830	2.5359	3.9557	4.1115	2.7483	2.3665	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.207	N1	C2	O6	125.991
N1	C5	C4	102.277	N1	C5	H12	111.498
N1	C5	H13	111.287	C2	N1	C5	114.560
C2	N1	H7	119.754	C2	C3	C4	104.212
C2	C3	H8	107.252	C2	C3	H9	110.685
C3	C2	O6	126.798	C3	C4	C5	103.645
C3	C4	H10	113.548	C3	C4	H11	109.956
C4	C3	H8	112.108	C4	C3	H9	114.606
C4	C5	H12	111.431	C4	C5	H13	112.421
C5	N1	H7	123.472	C5	C4	H10	112.273
C5	C4	H11	109.410	H8	C3	H9	107.745
H10	C4	H11	107.936	H12	C5	H13	107.933

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

using model chemistry: HF/6-311+G(3df,2p)

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	-1.061
2	C	1.366
3	C	-0.326
4	C	-0.137
5	C	0.180
6	O	-0.986
7	H	0.167
8	H	0.154
9	H	0.134
10	H	0.122
11	H	0.138
12	H	0.123
13	H	0.125

	x	y	z	Total
	-4.411	-0.486	0.411	4.457
CHELPG
AIM
ESP

	x	y	z
x	8.979	0.291	-0.044
y	0.291	7.852	0.027
z	-0.044	0.027	6.256

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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