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	hartrees
Energy at 0K	-286.291292
Energy at 298.15K	-286.300563
Nuclear repulsion energy	238.092322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3517	22.15
2	A	3079	3037	15.73
3	A	3068	3026	15.20
4	A	3020	2979	46.98
5	A	3009	2967	10.00
6	A	2999	2958	13.30
7	A	2933	2893	68.18
8	A	1790	1765	365.50
9	A	1496	1475	3.49
10	A	1459	1439	6.57
11	A	1430	1411	3.36
12	A	1402	1383	36.27
13	A	1325	1307	9.53
14	A	1298	1281	14.09
15	A	1259	1242	28.12
16	A	1225	1208	54.85
17	A	1207	1191	15.84
18	A	1173	1157	2.20
19	A	1149	1134	3.38
20	A	1063	1048	9.50
21	A	1052	1037	5.22
22	A	987	973	10.67
23	A	906	894	0.20
24	A	885	873	1.15
25	A	869	857	3.36
26	A	792	781	6.14
27	A	675	666	7.18
28	A	614	606	20.26
29	A	549	541	41.32
30	A	477	471	60.77
31	A	450	444	8.63
32	A	191	189	4.20
33	A	141	139	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.098	-0.078
C2	0.910	0.004	-0.008
C3	-0.013	1.226	0.144
C4	-1.416	0.694	-0.195
C5	-1.331	-0.817	0.136
O6	2.137	-0.014	-0.042
H7	0.481	-2.032	-0.024
H8	0.062	1.572	1.190
H9	0.332	2.050	-0.498
H10	-2.227	1.192	0.357
H11	-1.614	0.819	-1.272
H12	-1.636	-1.019	1.184
H13	-1.971	-1.428	-0.522

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3811	2.3365	2.3384	1.4561	2.3247	1.0170	2.9558	3.1860	3.2807	2.8243	2.1323	2.1260
C2	1.3811		1.5386	2.4336	2.3916	1.2275	2.0805	2.1477	2.1819	3.3747	2.9385	2.9915	3.2589
C3	2.3365	1.5386		1.5381	2.4315	2.4885	3.2990	1.1049	1.0995	2.2251	2.1756	2.9589	3.3649
C4	2.3384	2.4336	1.5381		1.5495	3.6261	3.3255	2.2071	2.2323	1.1003	1.1024	2.2098	2.2181
C5	1.4561	2.3916	2.4315	1.5495		3.5648	2.1879	2.9592	3.3745	2.2107	2.1773	1.1093	1.1032
O6	2.3247	1.2275	2.4885	3.6261	3.5648		2.6104	2.8879	2.7797	4.5455	4.0346	4.0926	4.3717
H7	1.0170	2.0805	3.2990	3.3255	2.1879	2.6104		3.8257	4.1117	4.2277	3.7516	2.6399	2.5746
H8	2.9558	2.1477	1.1049	2.2071	2.9592	2.8879	3.8257		1.7750	2.4654	3.0720	3.0971	4.0081
H9	3.1860	2.1819	1.0995	2.2323	3.3745	2.7797	4.1117	1.7750		2.8310	2.4290	4.0144	4.1714
H10	3.2807	3.3747	2.2251	1.1003	2.2107	4.5455	4.2277	2.4654	2.8310		1.7800	2.4332	2.7753
H11	2.8243	2.9385	2.1756	1.1024	2.1773	4.0346	3.7516	3.0720	2.4290	1.7800		3.0675	2.3957
H12	2.1323	2.9915	2.9589	2.2098	1.1093	4.0926	2.6399	3.0971	4.0144	2.4332	3.0675		1.7864
H13	2.1260	3.2589	3.3649	2.2181	1.1032	4.3717	2.5746	4.0081	4.1714	2.7753	2.3957	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.179	N1	C2	O6	125.944
N1	C5	C4	102.114	N1	C5	H12	111.726
N1	C5	H13	111.597	C2	N1	C5	114.880
C2	N1	H7	119.584	C2	C3	C4	104.549
C2	C3	H8	107.536	C2	C3	H9	110.490
C3	C2	O6	127.869	C3	C4	C5	103.904
C3	C4	H10	113.968	C3	C4	H11	109.864
C4	C3	H8	112.208	C4	C3	H9	114.609
C4	C5	H12	111.357	C4	C5	H13	112.386
C5	N1	H7	123.455	C5	C4	H10	111.974
C5	C4	H11	109.221	H8	C3	H9	107.261
H10	C4	H11	107.826	H12	C5	H13	107.690

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

using model chemistry: PBEPBE/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	-0.489
2	C	0.531
3	C	-0.312
4	C	-0.253
5	C	-0.076
6	O	-0.475
7	H	0.262
8	H	0.148
9	H	0.148
10	H	0.125
11	H	0.139
12	H	0.124
13	H	0.128

	x	y	z	Total
	-3.684	-0.706	0.341	3.766
CHELPG
AIM
ESP

	x	y	z
x	8.874	0.454	-0.106
y	0.454	7.709	0.053
z	-0.106	0.053	5.617

<r²>	147.305
(<r²>)^1/2	12.137

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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