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	hartrees
Energy at 0K	-285.953368
Energy at 298.15K	-285.962906
HF Energy	-284.938363
Nuclear repulsion energy	240.130845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3479	33.84
2	A	3182	3014	20.36
3	A	3172	3004	11.84
4	A	3143	2977	30.73
5	A	3111	2947	18.79
6	A	3097	2933	11.73
7	A	3056	2894	62.60
8	A	1835	1738	402.56
9	A	1572	1489	2.32
10	A	1538	1456	10.13
11	A	1508	1429	6.53
12	A	1472	1394	38.62
13	A	1393	1320	8.45
14	A	1371	1299	12.93
15	A	1334	1264	43.59
16	A	1292	1223	57.19
17	A	1274	1207	24.63
18	A	1235	1170	2.16
19	A	1212	1148	5.91
20	A	1116	1057	5.77
21	A	1108	1049	10.64
22	A	1029	974	14.20
23	A	953	903	0.42
24	A	931	881	1.86
25	A	914	865	4.66
26	A	837	793	5.78
27	A	705	667	14.81
28	A	644	610	18.06
29	A	570	539	51.70
30	A	503	476	72.47
31	A	471	446	10.35
32	A	226	214	5.29
33	A	146	138	2.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.078	-1.093	-0.100
C2	0.901	0.002	-0.009
C3	-0.015	1.212	0.154
C4	-1.400	0.685	-0.218
C5	-1.320	-0.801	0.160
O6	2.117	-0.009	-0.039
H7	0.479	-2.016	-0.024
H8	0.033	1.522	1.204
H9	0.340	2.044	-0.455
H10	-2.219	1.198	0.290
H11	-1.555	0.772	-1.296
H12	-1.579	-0.955	1.216
H13	-1.976	-1.427	-0.451

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3727	2.3203	2.3153	1.4520	2.3100	1.0086	2.9223	3.1677	3.2677	2.7529	2.1204	2.1100
C2	1.3727		1.5260	2.4099	2.3684	1.2161	2.0613	2.1299	2.1638	3.3551	2.8779	2.9273	3.2421
C3	2.3203	1.5260		1.5286	2.3993	2.4637	3.2694	1.0959	1.0906	2.2086	2.1609	2.8759	3.3425
C4	2.3153	2.4099	1.5286		1.5356	3.5896	3.2955	2.1860	2.2212	1.0916	1.0931	2.1862	2.2009
C5	1.4520	2.3684	2.3993	1.5356		3.5331	2.1783	2.8846	3.3513	2.1960	2.1571	1.0983	1.0925
O6	2.3100	1.2161	2.4637	3.5896	3.5331		2.5906	2.8687	2.7463	4.5128	3.9591	4.0162	4.3507
H7	1.0086	2.0613	3.2694	3.2955	2.1783	2.5906		3.7712	4.0844	4.2076	3.6778	2.6261	2.5595
H8	2.9223	2.1299	1.0959	2.1860	2.8846	2.8687	3.7712		1.7658	2.4522	3.0557	2.9559	3.9332
H9	3.1677	2.1638	1.0906	2.2212	3.3513	2.7463	4.0844	1.7658		2.7965	2.4325	3.9334	4.1724
H10	3.2677	3.3551	2.2086	1.0916	2.1960	4.5128	4.2076	2.4522	2.7965		1.7718	2.4302	2.7383
H11	2.7529	2.8779	2.1609	1.0931	2.1571	3.9591	3.6778	3.0557	2.4325	1.7718		3.0496	2.3935
H12	2.1204	2.9273	2.8759	2.1862	1.0983	4.0162	2.6261	2.9559	3.9334	2.4302	3.0496		1.7772
H13	2.1100	3.2421	3.3425	2.2009	1.0925	4.3507	2.5595	3.9332	4.1724	2.7383	2.3935	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.225	N1	C2	O6	126.217
N1	C5	C4	101.570	N1	C5	H12	111.745
N1	C5	H13	111.259	C2	N1	C5	113.928
C2	N1	H7	119.112	C2	C3	C4	104.175
C2	C3	H8	107.520	C2	C3	H9	110.469
C3	C2	O6	127.551	C3	C4	C5	103.079
C3	C4	H10	113.864	C3	C4	H11	109.915
C4	C3	H8	111.746	C4	C3	H9	114.975
C4	C5	H12	111.117	C4	C5	H13	112.659
C5	N1	H7	123.563	C5	C4	H10	112.315
C5	C4	H11	109.134	H8	C3	H9	107.720
H10	C4	H11	108.396	H12	C5	H13	108.437

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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