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	hartrees
Energy at 0K	-286.302538
Energy at 298.15K	-286.311802
Nuclear repulsion energy	238.437904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3563	3526	21.80
2	A	3069	3038	15.68
3	A	3058	3027	13.78
4	A	3010	2979	44.22
5	A	2997	2966	9.16
6	A	2991	2960	14.27
7	A	2922	2892	65.21
8	A	1786	1768	361.34
9	A	1484	1468	3.65
10	A	1444	1429	5.75
11	A	1416	1401	3.21
12	A	1394	1380	31.14
13	A	1318	1305	9.17
14	A	1289	1276	13.33
15	A	1250	1237	27.81
16	A	1221	1208	51.46
17	A	1203	1190	15.86
18	A	1165	1153	2.10
19	A	1145	1133	3.32
20	A	1062	1051	10.88
21	A	1048	1037	3.17
22	A	986	976	9.65
23	A	908	898	0.18
24	A	880	871	1.02
25	A	867	858	3.45
26	A	788	780	5.60
27	A	673	666	6.07
28	A	616	609	16.10
29	A	548	542	30.54
30	A	475	470	56.93
31	A	450	445	9.39
32	A	187	185	3.35
33	A	138	137	0.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.097	-0.077
C2	0.911	0.004	-0.007
C3	-0.012	1.226	0.143
C4	-1.415	0.693	-0.193
C5	-1.327	-0.818	0.135
O6	2.131	-0.014	-0.042
H7	0.480	-2.029	-0.022
H8	0.063	1.573	1.188
H9	0.330	2.050	-0.499
H10	-2.225	1.189	0.360
H11	-1.616	0.820	-1.269
H12	-1.635	-1.022	1.181
H13	-1.966	-1.428	-0.526

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3796	2.3347	2.3365	1.4529	2.3176	1.0152	2.9542	3.1841	3.2772	2.8249	2.1304	2.1231
C2	1.3796		1.5387	2.4330	2.3890	1.2209	2.0787	2.1469	2.1824	3.3728	2.9403	2.9916	3.2554
C3	2.3347	1.5387		1.5373	2.4302	2.4834	3.2961	1.1044	1.0989	2.2240	2.1751	2.9606	3.3624
C4	2.3365	2.4330	1.5373		1.5489	3.6192	3.3213	2.2061	2.2311	1.0995	1.1019	2.2091	2.2167
C5	1.4529	2.3890	2.4302	1.5489		3.5555	2.1814	2.9593	3.3722	2.2097	2.1765	1.1091	1.1030
O6	2.3176	1.2209	2.4834	3.6192	3.5555		2.6055	2.8829	2.7771	4.5377	4.0306	4.0866	4.3613
H7	1.0152	2.0787	3.2961	3.3213	2.1814	2.6055		3.8226	4.1094	4.2212	3.7504	2.6333	2.5685
H8	2.9542	2.1469	1.1044	2.2061	2.9593	2.8829	3.8226		1.7735	2.4638	3.0705	3.1013	4.0074
H9	3.1841	2.1824	1.0989	2.2311	3.3722	2.7771	4.1094	1.7735		2.8302	2.4280	4.0150	4.1673
H10	3.2772	3.3728	2.2240	1.0995	2.2097	4.5377	4.2212	2.4638	2.8302		1.7785	2.4309	2.7746
H11	2.8249	2.9403	2.1751	1.1019	2.1765	4.0306	3.7504	3.0705	2.4280	1.7785		3.0654	2.3931
H12	2.1304	2.9916	2.9606	2.2091	1.1091	4.0866	2.6333	3.1013	4.0150	2.4309	3.0654		1.7850
H13	2.1231	3.2554	3.3624	2.2167	1.1030	4.3613	2.5685	4.0074	4.1673	2.7746	2.3931	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.136	N1	C2	O6	125.936
N1	C5	C4	102.179	N1	C5	H12	111.813
N1	C5	H13	111.600	C2	N1	C5	114.984
C2	N1	H7	119.682	C2	C3	C4	104.552
C2	C3	H8	107.501	C2	C3	H9	110.564
C3	C2	O6	127.922	C3	C4	C5	103.895
C3	C4	H10	113.979	C3	C4	H11	109.910
C4	C3	H8	112.219	C4	C3	H9	114.607
C4	C5	H12	111.355	C4	C5	H13	112.332
C5	N1	H7	123.247	C5	C4	H10	111.976
C5	C4	H11	109.227	H8	C3	H9	107.212
H10	C4	H11	107.775	H12	C5	H13	107.598

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

using model chemistry: PBEPBE/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	-0.287
2	C	0.386
3	C	-0.347
4	C	-0.234
5	C	-0.185
6	O	-0.353
7	H	0.250
8	H	0.139
9	H	0.140
10	H	0.120
11	H	0.130
12	H	0.116
13	H	0.124

	x	y	z	Total
	-3.587	-0.707	0.307	3.669
CHELPG
AIM
ESP

	x	y	z
x	9.059	0.415	-0.093
y	0.415	7.984	0.038
z	-0.093	0.038	5.903

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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