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	hartrees
Energy at 0K	-286.386218
Energy at 298.15K	-286.395513
Nuclear repulsion energy	238.813832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3519	22.14
2	A	3055	3034	14.20
3	A	3043	3022	18.05
4	A	3002	2981	47.52
5	A	2989	2969	9.80
6	A	2981	2960	13.03
7	A	2918	2898	65.85
8	A	1751	1738	409.13
9	A	1483	1473	3.05
10	A	1445	1435	7.43
11	A	1417	1407	3.40
12	A	1393	1384	28.44
13	A	1319	1310	7.33
14	A	1288	1279	9.28
15	A	1250	1241	21.61
16	A	1225	1216	67.16
17	A	1203	1195	19.31
18	A	1167	1159	1.74
19	A	1146	1138	3.51
20	A	1058	1051	7.23
21	A	1047	1040	8.24
22	A	982	975	11.57
23	A	903	897	0.32
24	A	880	874	1.08
25	A	865	859	4.71
26	A	788	783	5.19
27	A	674	670	5.67
28	A	616	612	15.65
29	A	551	547	32.90
30	A	476	472	54.86
31	A	453	449	9.27
32	A	188	187	3.18
33	A	140	139	0.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.096	-0.078
C2	0.907	0.003	-0.007
C3	-0.010	1.222	0.138
C4	-1.413	0.693	-0.189
C5	-1.328	-0.815	0.134
O6	2.129	-0.013	-0.040
H7	0.481	-2.028	-0.027
H8	0.073	1.575	1.179
H9	0.332	2.037	-0.510
H10	-2.216	1.188	0.372
H11	-1.622	0.823	-1.260
H12	-1.633	-1.021	1.176
H13	-1.964	-1.420	-0.528

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3755	2.3303	2.3352	1.4543	2.3154	1.0145	2.9514	3.1725	3.2715	2.8261	2.1265	2.1208
C2	1.3755		1.5332	2.4278	2.3844	1.2225	2.0753	2.1385	2.1727	3.3618	2.9389	2.9834	3.2466
C3	2.3303	1.5332		1.5344	2.4263	2.4771	3.2914	1.1015	1.0959	2.2180	2.1702	2.9568	3.3531
C4	2.3352	2.4278	1.5344		1.5449	3.6152	3.3194	2.2031	2.2260	1.0967	1.0988	2.2027	2.2103
C5	1.4543	2.3844	2.4263	1.5449		3.5533	2.1837	2.9601	3.3623	2.2035	2.1710	1.1054	1.0993
O6	2.3154	1.2225	2.4771	3.6152	3.5533		2.6035	2.8696	2.7662	4.5267	4.0320	4.0800	4.3558
H7	1.0145	2.0753	3.2914	3.3194	2.1837	2.6035		3.8208	4.0962	4.2156	3.7508	2.6321	2.5682
H8	2.9514	2.1385	1.1015	2.2031	2.9601	2.8696	3.8208		1.7697	2.4573	3.0628	3.1056	4.0034
H9	3.1725	2.1727	1.0959	2.2260	3.3623	2.7662	4.0962	1.7697		2.8269	2.4195	4.0071	4.1504
H10	3.2715	3.3618	2.2180	1.0967	2.2035	4.5267	4.2156	2.4573	2.8269		1.7740	2.4223	2.7701
H11	2.8261	2.9389	2.1702	1.0988	2.1710	4.0320	3.7508	3.0628	2.4195	1.7740		3.0558	2.3848
H12	2.1265	2.9834	2.9568	2.2027	1.1054	4.0800	2.6321	3.1056	4.0071	2.4223	3.0558		1.7812
H13	2.1208	3.2466	3.3531	2.2103	1.0993	4.3558	2.5682	4.0034	4.1504	2.7701	2.3848	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.358	N1	C2	O6	125.959
N1	C5	C4	102.223	N1	C5	H12	111.632
N1	C5	H13	111.545	C2	N1	C5	114.806
C2	N1	H7	119.774	C2	C3	C4	104.642
C2	C3	H8	107.390	C2	C3	H9	110.355
C3	C2	O6	127.677	C3	C4	C5	103.985
C3	C4	H10	113.881	C3	C4	H11	109.903
C4	C3	H8	112.362	C4	C3	H9	114.596
C4	C5	H12	111.348	C4	C5	H13	112.326
C5	N1	H7	123.402	C5	C4	H10	111.944
C5	C4	H11	109.246	H8	C3	H9	107.290
H10	C4	H11	107.805	H12	C5	H13	107.786

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.094
2	C	0.131
3	C	-0.170
4	C	-0.173
5	C	-0.071
6	O	-0.294
7	H	0.131
8	H	0.100
9	H	0.099
10	H	0.088
11	H	0.093
12	H	0.074
13	H	0.084

	x	y	z	Total
	-3.848	-0.697	0.311	3.923
CHELPG
AIM
ESP

	x	y	z
x	9.836	0.413	-0.083
y	0.413	8.755	0.030
z	-0.083	0.030	6.468

<r²>	147.072
(<r²>)^1/2	12.127

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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