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	hartrees
Energy at 0K	-284.941727
Energy at 298.15K	-284.951010
Nuclear repulsion energy	235.315930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3435	12.44
2	A	3071	3051	20.71
3	A	3060	3040	17.48
4	A	3017	2998	46.39
5	A	3004	2984	11.16
6	A	2990	2970	14.27
7	A	2937	2918	63.56
8	A	1709	1698	255.42
9	A	1542	1532	4.80
10	A	1514	1504	4.24
11	A	1489	1480	4.62
12	A	1398	1389	8.83
13	A	1341	1332	1.95
14	A	1322	1313	8.30
15	A	1292	1283	0.27
16	A	1245	1237	9.35
17	A	1192	1184	4.05
18	A	1170	1162	23.28
19	A	1167	1160	99.97
20	A	1082	1075	0.63
21	A	1019	1012	13.00
22	A	962	956	16.31
23	A	898	892	0.91
24	A	880	874	3.55
25	A	852	846	3.15
26	A	768	763	7.66
27	A	661	657	4.80
28	A	631	626	45.30
29	A	565	561	47.02
30	A	492	489	57.46
31	A	439	436	5.98
32	A	196	194	2.34
33	A	143	142	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.111	-0.035
C2	0.925	0.003	-0.001
C3	-0.018	1.237	0.169
C4	-1.429	0.706	-0.220
C5	-1.360	-0.827	0.126
O6	2.169	-0.010	-0.066
H7	0.474	-2.057	-0.060
H8	0.016	1.551	1.228
H9	0.332	2.070	-0.455
H10	-2.248	1.206	0.314
H11	-1.580	0.821	-1.305
H12	-1.699	-1.014	1.162
H13	-1.968	-1.433	-0.564

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3946	2.3596	2.3738	1.4841	2.3545	1.0224	2.9469	3.2182	3.3089	2.8508	2.1535	2.1473
C2	1.3946		1.5627	2.4665	2.4350	1.2451	2.1107	2.1749	2.1977	3.4084	2.9406	3.0460	3.2793
C3	2.3596	1.5627		1.5568	2.4627	2.5288	3.3392	1.1043	1.0981	2.2347	2.1877	2.9800	3.3867
C4	2.3738	2.4665	1.5568		1.5731	3.6712	3.3587	2.2129	2.2398	1.0989	1.1011	2.2231	2.2322
C5	1.4841	2.4350	2.4627	1.5731		3.6273	2.2160	2.9600	3.4052	2.2271	2.1936	1.1065	1.1012
O6	2.3545	1.2451	2.5288	3.6712	3.6273		2.6580	2.9572	2.8022	4.5970	4.0348	4.1810	4.4031
H7	1.0224	2.1107	3.3392	3.3587	2.2160	2.6580		3.8583	4.1490	4.2663	3.7489	2.7029	2.5707
H8	2.9469	2.1749	1.1043	2.2129	2.9600	2.9572	3.8583		1.7890	2.4654	3.0811	3.0861	4.0060
H9	3.2182	2.1977	1.0981	2.2398	3.4052	2.8022	4.1490	1.7890		2.8273	2.4372	4.0316	4.1922
H10	3.3089	3.4084	2.2347	1.0989	2.2271	4.5970	4.2663	2.4654	2.8273		1.7932	2.4394	2.7955
H11	2.8508	2.9406	2.1877	1.1011	2.1936	4.0348	3.7489	3.0811	2.4372	1.7932		3.0770	2.4038
H12	2.1535	3.0460	2.9800	2.2231	1.1065	4.1810	2.7029	3.0861	4.0316	2.4394	3.0770		1.7967
H13	2.1473	3.2793	3.3867	2.2322	1.1012	4.4031	2.5707	4.0060	4.1922	2.7955	2.4038	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.722	N1	C2	O6	126.142
N1	C5	C4	101.835	N1	C5	H12	111.630
N1	C5	H13	111.456	C2	N1	C5	115.495
C2	N1	H7	120.904	C2	C3	C4	104.495
C2	C3	H8	108.039	C2	C3	H9	110.147
C3	C2	O6	128.121	C3	C4	C5	103.775
C3	C4	H10	113.468	C3	C4	H11	109.595
C4	C3	H8	111.388	C4	C3	H9	113.939
C4	C5	H12	110.923	C4	C5	H13	111.952
C5	N1	H7	123.226	C5	C4	H10	111.692
C5	C4	H11	108.945	H8	C3	H9	108.638
H10	C4	H11	109.192	H12	C5	H13	108.945

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

using model chemistry: BLYP/3-21G*

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	-0.608
2	C	0.587
3	C	-0.434
4	C	-0.366
5	C	-0.176
6	O	-0.468
7	H	0.294
8	H	0.206
9	H	0.206
10	H	0.184
11	H	0.197
12	H	0.186
13	H	0.192

	x	y	z	Total
	-3.543	-0.816	0.258	3.645
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G*

States and conformations

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