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	hartrees
Energy at 0K	-284.940666
Energy at 298.15K	-284.950416
Nuclear repulsion energy	241.708620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3522	34.97
2	A	3278	2965	34.78
3	A	3261	2949	47.38
4	A	3243	2933	60.22
5	A	3211	2904	26.62
6	A	3205	2899	21.47
7	A	3169	2866	80.65
8	A	1981	1792	634.55
9	A	1678	1518	3.28
10	A	1638	1481	11.30
11	A	1605	1452	2.64
12	A	1601	1448	51.81
13	A	1510	1366	13.12
14	A	1475	1334	25.16
15	A	1446	1308	34.64
16	A	1386	1254	95.37
17	A	1360	1230	27.18
18	A	1333	1205	0.41
19	A	1298	1174	7.09
20	A	1201	1086	0.33
21	A	1164	1052	22.01
22	A	1072	970	12.23
23	A	988	893	2.23
24	A	983	889	4.69
25	A	955	864	4.90
26	A	886	801	6.08
27	A	748	677	14.46
28	A	697	631	29.94
29	A	614	556	52.93
30	A	530	480	78.92
31	A	508	460	17.45
32	A	208	189	6.03
33	A	147	133	1.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.090	-1.088	-0.083
C2	0.899	-0.002	-0.009
C3	-0.001	1.213	0.140
C4	-1.402	0.689	-0.191
C5	-1.313	-0.809	0.139
O6	2.089	-0.010	-0.039
H7	0.482	-1.997	-0.027
H8	0.075	1.551	1.169
H9	0.339	2.021	-0.493
H10	-2.192	1.186	0.357
H11	-1.603	0.813	-1.249
H12	-1.601	-1.009	1.169
H13	-1.939	-1.415	-0.505

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3563	2.3135	2.3221	1.4475	2.2715	0.9923	2.9208	3.1450	3.2506	2.7998	2.1055	2.0975
C2	1.3563		1.5198	2.4094	2.3598	1.1904	2.0390	2.1164	2.1535	3.3314	2.9094	2.9417	3.2086
C3	2.3135	1.5198		1.5318	2.4107	2.4291	3.2512	1.0861	1.0810	2.2013	2.1580	2.9250	3.3277
C4	2.3221	2.4094	1.5318		1.5365	3.5638	3.2849	2.1857	2.2128	1.0822	1.0842	2.1844	2.1931
C5	1.4475	2.3598	2.4107	1.5365		3.4994	2.1590	2.9257	3.3374	2.1906	2.1549	1.0878	1.0826
O6	2.2715	1.1904	2.4291	3.5638	3.4994		2.5557	2.8204	2.7193	4.4626	3.9723	4.0092	4.2909
H7	0.9923	2.0390	3.2512	3.2849	2.1590	2.5557		3.7668	4.0474	4.1746	3.7065	2.5976	2.5349
H8	2.9208	2.1164	1.0861	2.1857	2.9257	2.8204	3.7668		1.7478	2.4359	3.0353	3.0597	3.9563
H9	3.1450	2.1535	1.0810	2.2128	3.3374	2.7193	4.0474	1.7478		2.7975	2.4092	3.9629	4.1217
H10	3.2506	3.3314	2.2013	1.0822	2.1906	4.4626	4.1746	2.4359	2.7975		1.7506	2.4132	2.7507
H11	2.7998	2.9094	2.1580	1.0842	2.1549	3.9723	3.7065	3.0353	2.4092	1.7506		3.0277	2.3723
H12	2.1055	2.9417	2.9250	2.1844	1.0878	4.0092	2.5976	3.0597	3.9629	2.4132	3.0277		1.7549
H13	2.0975	3.2086	3.3277	2.1931	1.0826	4.2909	2.5349	3.9563	4.1217	2.7507	2.3723	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.963	N1	C2	O6	126.102
N1	C5	C4	102.145	N1	C5	H12	111.510
N1	C5	H13	111.173	C2	N1	C5	114.589
C2	N1	H7	119.692	C2	C3	C4	104.286
C2	C3	H8	107.443	C2	C3	H9	110.657
C3	C2	O6	126.928	C3	C4	C5	103.566
C3	C4	H10	113.613	C3	C4	H11	109.985
C4	C3	H8	112.084	C4	C3	H9	114.656
C4	C5	H12	111.539	C4	C5	H13	112.565
C5	N1	H7	123.406	C5	C4	H10	112.383
C5	C4	H11	109.408	H8	C3	H9	107.507
H10	C4	H11	107.816	H12	C5	H13	107.913

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG	ESP
1	N	-0.701	-0.837	-0.816
2	C	0.621	0.482	0.482
3	C	-0.551	-0.722	-0.704
4	C	-0.451	0.354	0.350
5	C	-0.191	0.028	0.037
6	O	-0.480	0.815	0.746
7	H	0.373	-0.095	-0.066
8	H	0.241	-0.069	-0.127
9	H	0.251	0.016	0.041
10	H	0.227	0.016	0.038
11	H	0.228	-0.013	-0.041
12	H	0.210	-0.027	-0.010
13	H	0.222	0.050	0.071

	x	y	z	Total
	-4.222	-0.531	0.432	4.277
CHELPG
AIM
ESP	-1.802	0.439	0.811	2.024

	x	y	z
x	8.618	-0.147	0.380
y	-0.147	6.782	0.054
z	0.380	0.054	5.636

<r²>	142.206
(<r²>)^1/2	11.925

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

using model chemistry: HF/6-311G*

States and conformations

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