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	hartrees
Energy at 0K	-286.573010
Energy at 298.15K	-286.582474
Nuclear repulsion energy	240.829438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3514	23.14
2	A	3147	3017	20.80
3	A	3134	3005	24.78
4	A	3099	2970	50.62
5	A	3078	2951	18.65
6	A	3067	2940	14.89
7	A	3014	2889	72.91
8	A	1848	1771	476.03
9	A	1545	1481	3.13
10	A	1506	1444	11.23
11	A	1478	1417	3.71
12	A	1462	1402	41.99
13	A	1380	1323	11.10
14	A	1350	1294	12.15
15	A	1314	1260	37.15
16	A	1278	1225	60.66
17	A	1256	1204	15.29
18	A	1221	1170	1.54
19	A	1194	1145	5.01
20	A	1101	1055	7.46
21	A	1090	1045	9.97
22	A	1019	976	13.00
23	A	939	900	0.38
24	A	914	877	1.90
25	A	902	865	3.56
26	A	822	788	5.82
27	A	696	667	12.45
28	A	643	616	27.15
29	A	571	547	48.97
30	A	499	478	57.74
31	A	469	450	9.57
32	A	203	195	4.18
33	A	145	139	0.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.088	-0.076
C2	0.901	0.001	-0.008
C3	-0.010	1.210	0.150
C4	-1.397	0.687	-0.205
C5	-1.319	-0.804	0.142
O6	2.108	-0.013	-0.045
H7	0.474	-2.013	-0.036
H8	0.053	1.536	1.193
H9	0.339	2.035	-0.468
H10	-2.208	1.192	0.320
H11	-1.571	0.798	-1.277
H12	-1.612	-0.990	1.183
H13	-1.955	-1.416	-0.500

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3646	2.3111	2.3135	1.4453	2.2950	1.0061	2.9146	3.1582	3.2546	2.7799	2.1121	2.1056
C2	1.3646		1.5218	2.4059	2.3659	1.2085	2.0592	2.1248	2.1599	3.3445	2.8907	2.9513	3.2258
C3	2.3111	1.5218		1.5242	2.4022	2.4538	3.2649	1.0942	1.0884	2.2041	2.1550	2.9107	3.3321
C4	2.3135	2.4059	1.5242		1.5329	3.5781	3.2896	2.1851	2.2136	1.0895	1.0917	2.1874	2.1959
C5	1.4453	2.3659	2.4022	1.5329		3.5226	2.1700	2.9086	3.3440	2.1919	2.1546	1.0972	1.0913
O6	2.2950	1.2085	2.4538	3.5781	3.5226		2.5834	2.8557	2.7393	4.4957	3.9643	4.0374	4.3231
H7	1.0061	2.0592	3.2649	3.2896	2.1700	2.5834		3.7791	4.0737	4.1940	3.6913	2.6234	2.5441
H8	2.9146	2.1248	1.0942	2.1851	2.9086	2.8557	3.7791		1.7580	2.4472	3.0465	3.0245	3.9508
H9	3.1582	2.1599	1.0884	2.2136	3.3440	2.7393	4.0737	1.7580		2.7958	2.4155	3.9601	4.1443
H10	3.2546	3.3445	2.2041	1.0895	2.1919	4.4957	4.1940	2.4472	2.7958		1.7631	2.4210	2.7453
H11	2.7799	2.8907	2.1550	1.0917	2.1546	3.9643	3.6913	3.0465	2.4155	1.7631		3.0411	2.3774
H12	2.1121	2.9513	2.9107	2.1874	1.0972	4.0374	2.6234	3.0245	3.9601	2.4210	3.0411		1.7695
H13	2.1056	3.2258	3.3321	2.1959	1.0913	4.3231	2.5441	3.9508	4.1443	2.7453	2.3774	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.260	N1	C2	O6	126.126
N1	C5	C4	101.897	N1	C5	H12	111.608
N1	C5	H13	111.447	C2	N1	C5	114.667
C2	N1	H7	119.834	C2	C3	C4	104.340
C2	C3	H8	107.502	C2	C3	H9	110.580
C3	C2	O6	127.605	C3	C4	C5	103.587
C3	C4	H10	113.948	C3	C4	H11	109.835
C4	C3	H8	112.093	C4	C3	H9	114.809
C4	C5	H12	111.467	C4	C5	H13	112.517
C5	N1	H7	123.564	C5	C4	H10	112.307
C5	C4	H11	109.199	H8	C3	H9	107.314
H10	C4	H11	107.870	H12	C5	H13	107.908

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

using model chemistry: B1B95/6-311G*

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
1	N	-0.580
2	C	0.475
3	C	-0.574
4	C	-0.471
5	C	-0.252
6	O	-0.365
7	H	0.348
8	H	0.245
9	H	0.252
10	H	0.232
11	H	0.238
12	H	0.222
13	H	0.230

	x	y	z	Total
	-3.881	-0.710	0.369	3.962
CHELPG
AIM
ESP

	x	y	z
x	8.761	0.411	-0.084
y	0.411	7.742	0.047
z	-0.084	0.047	5.784

<r²>	144.593
(<r²>)^1/2	12.025

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

using model chemistry: B1B95/6-311G*

States and conformations

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