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	hartrees
Energy at 0K	-286.464515
Energy at 298.15K	-286.458086
HF Energy	-286.653145
Nuclear repulsion energy	239.403608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3515	27.81
2	A	3125	3016	18.97
3	A	3114	3005	16.89
4	A	3071	2964	48.59
5	A	3059	2951	9.96
6	A	3051	2944	14.47
7	A	2991	2887	65.80
8	A	1833	1769	408.86
9	A	1538	1484	3.91
10	A	1498	1446	4.80
11	A	1469	1418	3.10
12	A	1446	1396	35.08
13	A	1367	1319	9.27
14	A	1335	1289	15.40
15	A	1300	1255	21.55
16	A	1265	1220	70.27
17	A	1242	1199	22.62
18	A	1207	1165	1.07
19	A	1187	1146	3.86
20	A	1093	1054	1.05
21	A	1080	1042	14.49
22	A	1005	970	9.39
23	A	922	890	0.72
24	A	906	875	1.54
25	A	887	856	4.04
26	A	811	783	5.18
27	A	693	668	6.32
28	A	638	616	18.86
29	A	568	548	32.50
30	A	488	471	59.77
31	A	466	449	11.93
32	A	189	182	3.53
33	A	140	135	0.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.094	-0.075
C2	0.908	0.003	-0.007
C3	-0.008	1.224	0.139
C4	-1.413	0.693	-0.188
C5	-1.323	-0.818	0.132
O6	2.118	-0.013	-0.042
H7	0.483	-2.019	-0.023
H8	0.070	1.574	1.175
H9	0.330	2.037	-0.505
H10	-2.211	1.183	0.372
H11	-1.623	0.825	-1.254
H12	-1.632	-1.027	1.167
H13	-1.952	-1.422	-0.531

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3718	2.3296	2.3354	1.4519	2.3017	1.0076	2.9467	3.1694	3.2659	2.8276	2.1217	2.1144
C2	1.3718		1.5337	2.4282	2.3818	1.2110	2.0661	2.1377	2.1724	3.3565	2.9388	2.9822	3.2375
C3	2.3296	1.5337		1.5369	2.4285	2.4668	3.2839	1.0964	1.0911	2.2153	2.1696	2.9599	3.3501
C4	2.3354	2.4282	1.5369		1.5466	3.6042	3.3129	2.1991	2.2235	1.0917	1.0940	2.2007	2.2085
C5	1.4519	2.3818	2.4285	1.5466		3.5391	2.1750	2.9586	3.3596	2.2023	2.1697	1.1002	1.0946
O6	2.3017	1.2110	2.4668	3.6042	3.5391		2.5885	2.8627	2.7594	4.5107	4.0212	4.0693	4.3348
H7	1.0076	2.0661	3.2839	3.3129	2.1750	2.5885		3.8104	4.0871	4.2035	3.7466	2.6219	2.5578
H8	2.9467	2.1377	1.0964	2.1991	2.9586	2.8627	3.8104		1.7620	2.4498	3.0542	3.1094	3.9967
H9	3.1694	2.1724	1.0911	2.2235	3.3596	2.7594	4.0871	1.7620		2.8202	2.4171	4.0043	4.1430
H10	3.2659	3.3565	2.2153	1.0917	2.2023	4.5107	4.2035	2.4498	2.8202		1.7657	2.4195	2.7690
H11	2.8276	2.9388	2.1696	1.0940	2.1697	4.0212	3.7466	3.0542	2.4171	1.7657		3.0479	2.3826
H12	2.1217	2.9822	2.9599	2.2007	1.1002	4.0693	2.6219	3.1094	4.0043	2.4195	3.0479		1.7716
H13	2.1144	3.2375	3.3501	2.2085	1.0946	4.3348	2.5578	3.9967	4.1430	2.7690	2.3826	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.446	N1	C2	O6	126.178
N1	C5	C4	102.279	N1	C5	H12	111.688
N1	C5	H13	111.552	C2	N1	C5	115.018
C2	N1	H7	119.707	C2	C3	C4	104.560
C2	C3	H8	107.662	C2	C3	H9	110.627
C3	C2	O6	127.369	C3	C4	C5	103.840
C3	C4	H10	113.804	C3	C4	H11	109.917
C4	C3	H8	112.006	C4	C3	H9	114.450
C4	C5	H12	111.315	C4	C5	H13	112.345
C5	N1	H7	123.252	C5	C4	H10	112.111
C5	C4	H11	109.315	H8	C3	H9	107.366
H10	C4	H11	107.782	H12	C5	H13	107.691

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

using model chemistry: G4

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	-0.293
2	C	0.404
3	C	-0.320
4	C	-0.209
5	C	-0.160
6	O	-0.378
7	H	0.250
8	H	0.129
9	H	0.131
10	H	0.109
11	H	0.118
12	H	0.106
13	H	0.113

	x	y	z	Total
	-3.726	-0.657	0.317	3.797
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.069
(<r²>)^1/2	12.086

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

using model chemistry: G4

States and conformations

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