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	hartrees
Energy at 0K	-286.443068
Energy at 298.15K	-286.452611
Nuclear repulsion energy	238.164215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3531	30.16
2	A	3163	3029	18.44
3	A	3150	3017	17.07
4	A	3111	2979	40.21
5	A	3088	2958	16.25
6	A	3080	2950	12.17
7	A	3038	2909	65.07
8	A	1768	1693	387.11
9	A	1572	1505	3.20
10	A	1540	1475	8.52
11	A	1515	1451	5.76
12	A	1472	1410	27.40
13	A	1400	1341	8.78
14	A	1361	1304	2.13
15	A	1334	1278	1.44
16	A	1311	1255	124.63
17	A	1268	1215	10.12
18	A	1237	1185	0.68
19	A	1214	1163	5.08
20	A	1127	1079	3.28
21	A	1102	1055	12.95
22	A	1029	985	17.49
23	A	945	905	1.09
24	A	932	893	3.14
25	A	906	868	2.61
26	A	835	800	6.40
27	A	704	674	7.56
28	A	675	647	109.83
29	A	619	592	46.43
30	A	519	498	30.87
31	A	466	446	10.18
32	A	201	193	0.57
33	A	145	138	1.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.100	-0.029
C2	0.901	-0.001	-0.000
C3	0.001	1.222	0.143
C4	-1.412	0.705	-0.183
C5	-1.344	-0.816	0.107
O6	2.142	-0.019	-0.057
H7	0.465	-2.031	-0.065
H8	0.080	1.590	1.174
H9	0.343	2.023	-0.516
H10	-2.197	1.196	0.398
H11	-1.633	0.865	-1.244
H12	-1.702	-1.050	1.120
H13	-1.937	-1.400	-0.604

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3713	2.3301	2.3480	1.4602	2.3274	1.0077	2.9472	3.1721	3.2622	2.8770	2.1222	2.1202
C2	1.3713		1.5257	2.4255	2.3912	1.2425	2.0776	2.1414	2.1626	3.3446	2.9527	3.0219	3.2213
C3	2.3301	1.5257		1.5397	2.4425	2.4830	3.2931	1.0977	1.0923	2.2124	2.1727	3.0032	3.3451
C4	2.3480	2.4255	1.5397		1.5501	3.6295	3.3203	2.2029	2.2201	1.0929	1.0955	2.2053	2.2098
C5	1.4602	2.3912	2.4425	1.5501		3.5804	2.1862	2.9931	3.3613	2.2040	2.1762	1.0993	1.0947
O6	2.3274	1.2425	2.4830	3.6295	3.5804		2.6200	2.8908	2.7603	4.5284	4.0548	4.1506	4.3414
H7	1.0077	2.0776	3.2931	3.3203	2.1862	2.6200		3.8470	4.0817	4.2084	3.7656	2.6574	2.5415
H8	2.9472	2.1414	1.0977	2.2029	2.9931	2.8908	3.8470		1.7643	2.4373	3.0510	3.1862	4.0216
H9	3.1721	2.1626	1.0923	2.2201	3.3613	2.7603	4.0817	1.7643		2.8231	2.4032	4.0380	4.1140
H10	3.2622	3.3446	2.2124	1.0929	2.2040	4.5284	4.2084	2.4373	2.8231		1.7679	2.4101	2.7945
H11	2.8770	2.9527	2.1727	1.0955	2.1762	4.0548	3.7656	3.0510	2.4032	1.7679		3.0434	2.3730
H12	2.1222	3.0219	3.0032	2.2053	1.0993	4.1506	2.6574	3.1862	4.0380	2.4101	3.0434		1.7752
H13	2.1202	3.2213	3.3451	2.2098	1.0947	4.3414	2.5415	4.0216	4.1140	2.7945	2.3730	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.973	N1	C2	O6	125.786
N1	C5	C4	102.477	N1	C5	H12	111.239
N1	C5	H13	111.368	C2	N1	C5	115.204
C2	N1	H7	120.929	C2	C3	C4	104.609
C2	C3	H8	108.325	C2	C3	H9	110.298
C3	C2	O6	127.230	C3	C4	C5	104.472
C3	C4	H10	113.274	C3	C4	H11	109.937
C4	C3	H8	112.204	C4	C3	H9	113.950
C4	C5	H12	111.553	C4	C5	H13	112.195
C5	N1	H7	123.677	C5	C4	H10	111.847
C5	C4	H11	109.489	H8	C3	H9	107.345
H10	C4	H11	107.781	H12	C5	H13	108.010

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

using model chemistry: B3PW91/6-31G

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	-0.668
2	C	0.542
3	C	-0.399
4	C	-0.345
5	C	-0.118
6	O	-0.473
7	H	0.345
8	H	0.200
9	H	0.202
10	H	0.174
11	H	0.184
12	H	0.177
13	H	0.180

	x	y	z	Total
	-4.352	-0.668	0.261	4.411
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>	141.492
(<r²>)^1/2	11.895

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

using model chemistry: B3PW91/6-31G

States and conformations

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