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	hartrees
Energy at 0K	-286.630109
Energy at 298.15K	-286.639499
Nuclear repulsion energy	238.960155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3474	24.49
2	A	3136	3005	21.50
3	A	3125	2994	19.42
4	A	3089	2959	50.67
5	A	3074	2945	13.24
6	A	3062	2934	14.20
7	A	3010	2884	68.42
8	A	1837	1760	415.13
9	A	1563	1497	3.84
10	A	1528	1464	5.16
11	A	1500	1437	3.26
12	A	1462	1401	38.67
13	A	1383	1325	9.85
14	A	1353	1296	15.38
15	A	1319	1263	20.75
16	A	1277	1223	78.53
17	A	1254	1201	20.57
18	A	1222	1171	1.08
19	A	1197	1147	4.25
20	A	1105	1059	0.37
21	A	1085	1039	16.10
22	A	1010	967	10.71
23	A	927	888	0.77
24	A	916	878	2.00
25	A	893	855	3.66
26	A	819	784	5.66
27	A	696	666	7.85
28	A	637	610	23.72
29	A	570	546	44.28
30	A	492	471	67.74
31	A	465	445	11.04
32	A	189	181	4.82
33	A	142	136	1.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.096	-0.078
C2	0.908	0.003	-0.008
C3	-0.008	1.224	0.139
C4	-1.415	0.693	-0.188
C5	-1.328	-0.818	0.134
O6	2.125	-0.013	-0.040
H7	0.485	-2.023	-0.023
H8	0.070	1.578	1.175
H9	0.330	2.037	-0.509
H10	-2.212	1.186	0.374
H11	-1.626	0.825	-1.255
H12	-1.631	-1.027	1.171
H13	-1.957	-1.423	-0.528

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3736	2.3319	2.3373	1.4554	2.3098	1.0111	2.9526	3.1713	3.2696	2.8290	2.1235	2.1166
C2	1.3736		1.5341	2.4296	2.3851	1.2182	2.0692	2.1408	2.1733	3.3587	2.9410	2.9820	3.2415
C3	2.3319	1.5341		1.5382	2.4310	2.4728	3.2884	1.0977	1.0927	2.2167	2.1717	2.9605	3.3539
C4	2.3373	2.4296	1.5382		1.5474	3.6127	3.3186	2.2009	2.2249	1.0933	1.0952	2.2029	2.2110
C5	1.4554	2.3851	2.4310	1.5474		3.5496	2.1820	2.9625	3.3625	2.2037	2.1716	1.1009	1.0954
O6	2.3098	1.2182	2.4728	3.6127	3.5496		2.5948	2.8690	2.7650	4.5193	4.0309	4.0745	4.3463
H7	1.0111	2.0692	3.2884	3.3186	2.1820	2.5948		3.8176	4.0916	4.2107	3.7527	2.6255	2.5642
H8	2.9526	2.1408	1.0977	2.2009	2.9625	2.8690	3.8176		1.7646	2.4500	3.0568	3.1107	4.0016
H9	3.1713	2.1733	1.0927	2.2249	3.3625	2.7650	4.0916	1.7646		2.8222	2.4179	4.0063	4.1470
H10	3.2696	3.3587	2.2167	1.0933	2.2037	4.5193	4.2107	2.4500	2.8222		1.7685	2.4228	2.7726
H11	2.8290	2.9410	2.1717	1.0952	2.1716	4.0309	3.7527	3.0568	2.4179	1.7685		3.0519	2.3861
H12	2.1235	2.9820	2.9605	2.2029	1.1009	4.0745	2.6255	3.1107	4.0063	2.4228	3.0519		1.7746
H13	2.1166	3.2415	3.3539	2.2110	1.0954	4.3463	2.5642	4.0016	4.1470	2.7726	2.3861	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.507	N1	C2	O6	125.941
N1	C5	C4	102.180	N1	C5	H12	111.587
N1	C5	H13	111.375	C2	N1	C5	114.900
C2	N1	H7	119.613	C2	C3	C4	104.520
C2	C3	H8	107.716	C2	C3	H9	110.534
C3	C2	O6	127.545	C3	C4	C5	103.968
C3	C4	H10	113.710	C3	C4	H11	109.968
C4	C3	H8	112.145	C4	C3	H9	114.421
C4	C5	H12	111.457	C4	C5	H13	112.449
C5	N1	H7	123.409	C5	C4	H10	111.982
C5	C4	H11	109.327	H8	C3	H9	107.339
H10	C4	H11	107.819	H12	C5	H13	107.809

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

using model chemistry: B3LYPultrafine/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	-0.585
2	C	0.589
3	C	-0.370
4	C	-0.293
5	C	-0.113
6	O	-0.508
7	H	0.326
8	H	0.171
9	H	0.175
10	H	0.150
11	H	0.159
12	H	0.146
13	H	0.153

	x	y	z	Total
	-3.831	-0.662	0.360	3.905
CHELPG
AIM
ESP

	x	y	z
x	8.457	0.435	-0.093
y	0.435	7.337	0.049
z	-0.093	0.049	5.428

<r²>	146.563
(<r²>)^1/2	12.106

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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