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	hartrees
Energy at 0K	-52.635520
Energy at 298.15K	-52.644952
Nuclear repulsion energy	127.793885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3524	17.84
2	A	3103	3024	41.24
3	A	3087	3008	30.78
4	A	3054	2977	53.65
5	A	3026	2949	22.42
6	A	3021	2944	26.50
7	A	2980	2904	83.98
8	A	1675	1632	420.20
9	A	1549	1510	3.94
10	A	1521	1483	8.44
11	A	1499	1461	6.73
12	A	1433	1396	19.99
13	A	1370	1335	6.30
14	A	1336	1302	4.80
15	A	1312	1278	5.20
16	A	1278	1245	129.22
17	A	1242	1211	15.35
18	A	1215	1184	0.46
19	A	1190	1160	4.26
20	A	1106	1078	2.12
21	A	1077	1049	12.76
22	A	1001	976	19.93
23	A	919	896	1.24
24	A	908	885	1.91
25	A	876	854	3.97
26	A	812	791	3.99
27	A	679	662	4.59
28	A	639	623	67.75
29	A	592	576	64.13
30	A	504	491	38.41
31	A	448	437	10.39
32	A	187	182	1.20
33	A	138	135	1.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.105	-1.116	-0.039
C2	0.932	-0.001	-0.002
C3	0.020	1.239	0.137
C4	-1.410	0.712	-0.184
C5	-1.338	-0.825	0.112
O6	2.192	-0.020	-0.054
H7	0.495	-2.051	-0.068
H8	0.104	1.615	1.167
H9	0.362	2.034	-0.532
H10	-2.191	1.202	0.406
H11	-1.640	0.871	-1.245
H12	-1.684	-1.057	1.132
H13	-1.937	-1.413	-0.594

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3892	2.3633	2.3790	1.4806	2.3570	1.0126	2.9856	3.1986	3.2937	2.9067	2.1396	2.1372
C2	1.3892		1.5446	2.4546	2.4181	1.2610	2.0971	2.1584	2.1781	3.3713	2.9863	3.0406	3.2524
C3	2.3633	1.5446		1.5579	2.4713	2.5169	3.3297	1.0991	1.0939	2.2281	2.1910	3.0273	3.3764
C4	2.3790	2.4546	1.5579		1.5669	3.6775	3.3575	2.2212	2.2380	1.0951	1.0970	2.2213	2.2274
C5	1.4806	2.4181	2.4713	1.5669		3.6246	2.2125	3.0246	3.3881	2.2191	2.1933	1.1013	1.0967
O6	2.3570	1.2610	2.5169	3.6775	3.6246		2.6463	2.9187	2.7915	4.5732	4.1097	4.1840	4.3909
H7	1.0126	2.0971	3.3297	3.3575	2.2125	2.6463		3.8874	4.1126	4.2451	3.8051	2.6789	2.5688
H8	2.9856	2.1584	1.0991	2.2212	3.0246	2.9187	3.8874		1.7684	2.4532	3.0675	3.2156	4.0543
H9	3.1986	2.1781	1.0939	2.2380	3.3881	2.7915	4.1126	1.7684		2.8443	2.4217	4.0628	4.1437
H10	3.2937	3.3713	2.2281	1.0951	2.2191	4.5732	4.2451	2.4532	2.8443		1.7720	2.4262	2.8117
H11	2.9067	2.9863	2.1910	1.0970	2.1933	4.1097	3.8051	3.0675	2.4217	1.7720		3.0607	2.3940
H12	2.1396	3.0406	3.0273	2.2213	1.1013	4.1840	2.6789	3.2156	4.0628	2.4262	3.0607		1.7801
H13	2.1372	3.2524	3.3764	2.2274	1.0967	4.3909	2.5688	4.0543	4.1437	2.8117	2.3940	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.207	N1	C2	O6	125.521
N1	C5	C4	102.601	N1	C5	H12	111.080
N1	C5	H13	111.172	C2	N1	C5	114.800
C2	N1	H7	120.853	C2	C3	C4	104.587
C2	C3	H8	108.280	C2	C3	H9	110.099
C3	C2	O6	127.265	C3	C4	C5	104.528
C3	C4	H10	113.089	C3	C4	H11	110.017
C4	C3	H8	112.286	C4	C3	H9	113.969
C4	C5	H12	111.524	C4	C5	H13	112.284
C5	N1	H7	124.029	C5	C4	H10	111.722
C5	C4	H11	109.574	H8	C3	H9	107.491
H10	C4	H11	107.876	H12	C5	H13	108.165

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

using model chemistry: B3LYP/CEP-121G

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	-0.290
2	C	0.029
3	C	-0.364
4	C	-0.280
5	C	-0.205
6	O	-0.179
7	H	0.319
8	H	0.174
9	H	0.176
10	H	0.149
11	H	0.160
12	H	0.154
13	H	0.156

	x	y	z	Total
	-4.697	-0.608	0.283	4.744
CHELPG
AIM
ESP

	x	y	z
x	9.589	-0.123	0.545
y	-0.123	7.694	0.066
z	0.545	0.066	6.494

<r²>	119.550
(<r²>)^1/2	10.934

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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