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	hartrees
Energy at 0K	-286.503878
Energy at 298.15K	-286.513320
Nuclear repulsion energy	240.567857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3489	32.32
2	A	3177	3016	15.83
3	A	3167	3006	16.14
4	A	3127	2968	43.12
5	A	3109	2951	14.04
6	A	3096	2939	11.38
7	A	3043	2888	65.00
8	A	1877	1782	440.54
9	A	1563	1484	3.46
10	A	1524	1447	9.03
11	A	1495	1419	3.52
12	A	1475	1400	53.02
13	A	1392	1321	12.25
14	A	1362	1293	19.46
15	A	1330	1262	38.65
16	A	1288	1223	56.62
17	A	1262	1198	6.48
18	A	1230	1168	1.58
19	A	1200	1139	4.70
20	A	1109	1053	9.77
21	A	1100	1044	6.35
22	A	1028	976	11.33
23	A	945	897	0.31
24	A	921	874	1.71
25	A	909	863	3.06
26	A	829	787	5.86
27	A	698	663	11.69
28	A	641	608	25.84
29	A	569	540	50.24
30	A	497	471	62.18
31	A	469	446	10.30
32	A	199	189	4.66
33	A	145	137	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.088	-0.078
C2	0.900	0.002	-0.008
C3	-0.010	1.213	0.148
C4	-1.399	0.688	-0.201
C5	-1.319	-0.807	0.140
O6	2.112	-0.014	-0.044
H7	0.477	-2.013	-0.027
H8	0.056	1.544	1.190
H9	0.336	2.035	-0.478
H10	-2.207	1.189	0.332
H11	-1.581	0.802	-1.272
H12	-1.615	-0.998	1.180
H13	-1.955	-1.416	-0.506

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3652	2.3135	2.3144	1.4441	2.2979	1.0078	2.9214	3.1587	3.2538	2.7855	2.1132	2.1060
C2	1.3652		1.5223	2.4064	2.3662	1.2130	2.0592	2.1267	2.1615	3.3432	2.8969	2.9552	3.2263
C3	2.3135	1.5223		1.5253	2.4068	2.4587	3.2672	1.0950	1.0898	2.2050	2.1570	2.9203	3.3351
C4	2.3144	2.4064	1.5253		1.5350	3.5838	3.2928	2.1873	2.2139	1.0905	1.0925	2.1901	2.1974
C5	1.4441	2.3662	2.4068	1.5350		3.5262	2.1698	2.9188	3.3462	2.1932	2.1570	1.0983	1.0926
O6	2.2979	1.2130	2.4587	3.5838	3.5262		2.5827	2.8595	2.7464	4.4995	3.9764	4.0442	4.3267
H7	1.0078	2.0592	3.2672	3.2928	2.1698	2.5827		3.7831	4.0756	4.1938	3.7026	2.6198	2.5493
H8	2.9214	2.1267	1.0950	2.1873	2.9188	2.8595	3.7831		1.7608	2.4461	3.0479	3.0419	3.9603
H9	3.1587	2.1615	1.0898	2.2139	3.3462	2.7464	4.0756	1.7608		2.7997	2.4132	3.9691	4.1424
H10	3.2538	3.3432	2.2050	1.0905	2.1932	4.4995	4.1938	2.4461	2.7997		1.7653	2.4196	2.7487
H11	2.7855	2.8969	2.1570	1.0925	2.1570	3.9764	3.7026	3.0479	2.4132	1.7653		3.0427	2.3766
H12	2.1132	2.9552	2.9203	2.1901	1.0983	4.0442	2.6198	3.0419	3.9691	2.4196	3.0427		1.7710
H13	2.1060	3.2263	3.3351	2.1974	1.0926	4.3267	2.5493	3.9603	4.1424	2.7487	2.3766	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.364	N1	C2	O6	125.971
N1	C5	C4	101.907	N1	C5	H12	111.720
N1	C5	H13	111.485	C2	N1	C5	114.730
C2	N1	H7	119.648	C2	C3	C4	104.292
C2	C3	H8	107.569	C2	C3	H9	110.590
C3	C2	O6	127.657	C3	C4	C5	103.707
C3	C4	H10	113.867	C3	C4	H11	109.864
C4	C3	H8	112.133	C4	C3	H9	114.659
C4	C5	H12	111.465	C4	C5	H13	112.406
C5	N1	H7	123.505	C5	C4	H10	112.195
C5	C4	H11	109.194	H8	C3	H9	107.403
H10	C4	H11	107.922	H12	C5	H13	107.867

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

using model chemistry: B1B95/6-31G*

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	-0.620
2	C	0.605
3	C	-0.421
4	C	-0.344
5	C	-0.145
6	O	-0.513
7	H	0.346
8	H	0.194
9	H	0.199
10	H	0.174
11	H	0.183
12	H	0.167
13	H	0.175

	x	y	z	Total
	-3.853	-0.663	0.378	3.928
CHELPG
AIM
ESP

	x	y	z
x	8.376	0.432	-0.097
y	0.432	7.239	0.052
z	-0.097	0.052	5.414

<r²>	144.596
(<r²>)^1/2	12.025

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

using model chemistry: B1B95/6-31G*

States and conformations

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