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	hartrees
Energy at 0K	-286.644601
Energy at 298.15K	-286.653968
HF Energy	-286.644601
Nuclear repulsion energy	238.917187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3463	20.48
2	A	3142	3014	24.81
3	A	3131	3004	22.65
4	A	3096	2970	52.47
5	A	3077	2952	17.33
6	A	3064	2940	16.15
7	A	3014	2891	73.03
8	A	1822	1748	404.29
9	A	1570	1506	4.37
10	A	1534	1472	4.20
11	A	1507	1446	3.08
12	A	1459	1399	35.09
13	A	1381	1325	9.03
14	A	1354	1299	13.50
15	A	1318	1265	20.35
16	A	1275	1223	67.66
17	A	1254	1203	30.57
18	A	1221	1172	1.13
19	A	1196	1147	4.09
20	A	1102	1057	0.49
21	A	1082	1038	15.68
22	A	1009	968	11.12
23	A	926	888	0.75
24	A	911	874	1.55
25	A	891	855	3.22
26	A	814	781	4.95
27	A	687	659	10.55
28	A	628	603	23.55
29	A	562	539	51.43
30	A	492	472	60.35
31	A	458	439	9.33
32	A	192	184	4.84
33	A	140	134	1.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.095	-0.078
C2	0.910	-0.000	-0.009
C3	-0.006	1.223	0.141
C4	-1.414	0.695	-0.191
C5	-1.332	-0.815	0.136
O6	2.129	-0.014	-0.040
H7	0.476	-2.026	-0.024
H8	0.066	1.573	1.178
H9	0.332	2.037	-0.505
H10	-2.212	1.191	0.368
H11	-1.618	0.824	-1.259
H12	-1.633	-1.020	1.174
H13	-1.962	-1.420	-0.525

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3754	2.3307	2.3358	1.4566	2.3163	1.0125	2.9492	3.1713	3.2694	2.8228	2.1242	2.1170
C2	1.3754		1.5359	2.4330	2.3900	1.2197	2.0726	2.1435	2.1748	3.3633	2.9388	2.9844	3.2455
C3	2.3307	1.5359		1.5397	2.4315	2.4750	3.2895	1.0974	1.0924	2.2180	2.1718	2.9573	3.3547
C4	2.3358	2.4330	1.5397		1.5474	3.6172	3.3177	2.1993	2.2245	1.0933	1.0950	2.2030	2.2102
C5	1.4566	2.3900	2.4315	1.5474		3.5571	2.1818	2.9570	3.3635	2.2032	2.1711	1.1005	1.0952
O6	2.3163	1.2197	2.4750	3.6172	3.5571		2.6048	2.8736	2.7667	4.5245	4.0295	4.0791	4.3536
H7	1.0125	2.0726	3.2895	3.3177	2.1818	2.6048		3.8167	4.0943	4.2109	3.7464	2.6256	2.5618
H8	2.9492	2.1435	1.0974	2.1993	2.9570	2.8736	3.8167		1.7663	2.4486	3.0561	3.0999	3.9964
H9	3.1713	2.1748	1.0924	2.2245	3.3635	2.7667	4.0943	1.7663		2.8199	2.4174	4.0031	4.1488
H10	3.2694	3.3633	2.2180	1.0933	2.2032	4.5245	4.2109	2.4486	2.8199		1.7704	2.4237	2.7705
H11	2.8228	2.9388	2.1718	1.0950	2.1711	4.0295	3.7464	3.0561	2.4174	1.7704		3.0530	2.3857
H12	2.1242	2.9844	2.9573	2.2030	1.1005	4.0791	2.6256	3.0999	4.0031	2.4237	3.0530		1.7763
H13	2.1170	3.2455	3.3547	2.2102	1.0952	4.3536	2.5618	3.9964	4.1488	2.7705	2.3857	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.239	N1	C2	O6	126.290
N1	C5	C4	102.035	N1	C5	H12	111.587
N1	C5	H13	111.332	C2	N1	C5	115.088
C2	N1	H7	119.675	C2	C3	C4	104.568
C2	C3	H8	107.811	C2	C3	H9	110.543
C3	C2	O6	127.462	C3	C4	C5	103.928
C3	C4	H10	113.699	C3	C4	H11	109.886
C4	C3	H8	111.928	C4	C3	H9	114.300
C4	C5	H12	111.489	C4	C5	H13	112.391
C5	N1	H7	123.153	C5	C4	H10	111.939
C5	C4	H11	109.307	H8	C3	H9	107.530
H10	C4	H11	108.002	H12	C5	H13	108.003

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

using model chemistry: TPSSh/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	-0.612
2	C	0.609
3	C	-0.409
4	C	-0.334
5	C	-0.141
6	O	-0.517
7	H	0.341
8	H	0.188
9	H	0.193
10	H	0.169
11	H	0.178
12	H	0.164
13	H	0.171

	x	y	z	Total
	-3.846	-0.675	0.374	3.923
CHELPG
AIM
ESP

	x	y	z
x	8.583	0.440	-0.100
y	0.440	7.429	0.055
z	-0.100	0.055	5.479

<r²>	146.436
(<r²>)^1/2	12.101

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

using model chemistry: TPSSh/6-31G*

States and conformations

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