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	hartrees
Energy at 0K	-286.351153
Energy at 298.15K	-286.360604
HF Energy	-286.351153
Nuclear repulsion energy	240.033228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3518	39.59
2	A	3164	3021	11.17
3	A	3151	3008	17.52
4	A	3113	2972	36.57
5	A	3092	2952	17.57
6	A	3084	2944	10.89
7	A	3030	2893	64.52
8	A	1832	1749	544.82
9	A	1538	1469	3.75
10	A	1501	1433	13.48
11	A	1470	1404	7.53
12	A	1461	1395	46.46
13	A	1379	1317	10.11
14	A	1347	1286	21.05
15	A	1317	1257	45.68
16	A	1280	1222	55.20
17	A	1252	1195	4.52
18	A	1220	1165	1.72
19	A	1190	1136	4.38
20	A	1102	1052	11.62
21	A	1091	1042	5.11
22	A	1020	973	12.24
23	A	938	896	0.45
24	A	915	873	1.46
25	A	904	863	3.94
26	A	825	788	4.84
27	A	699	667	7.89
28	A	641	612	20.43
29	A	569	543	44.82
30	A	492	469	66.99
31	A	470	449	10.86
32	A	197	188	4.34
33	A	147	140	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.093	-0.078
C2	0.902	-0.000	-0.008
C3	-0.006	1.217	0.139
C4	-1.408	0.692	-0.189
C5	-1.323	-0.811	0.134
O6	2.117	-0.012	-0.040
H7	0.479	-2.019	-0.025
H8	0.074	1.565	1.176
H9	0.336	2.028	-0.508
H10	-2.203	1.188	0.372
H11	-1.615	0.823	-1.255
H12	-1.621	-1.015	1.172
H13	-1.954	-1.414	-0.526

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3670	2.3218	2.3279	1.4495	2.3033	1.0091	2.9382	3.1602	3.2604	2.8173	2.1150	2.1106
C2	1.3670		1.5261	2.4177	2.3723	1.2154	2.0629	2.1302	2.1642	3.3464	2.9267	2.9650	3.2288
C3	2.3218	1.5261		1.5320	2.4184	2.4598	3.2769	1.0967	1.0917	2.2096	2.1649	2.9432	3.3410
C4	2.3279	2.4177	1.5320		1.5396	3.5971	3.3071	2.1947	2.2195	1.0925	1.0946	2.1939	2.2021
C5	1.4495	2.3723	2.4184	1.5396		3.5357	2.1753	2.9462	3.3502	2.1972	2.1643	1.0996	1.0944
O6	2.3033	1.2154	2.4598	3.5971	3.5357		2.5908	2.8529	2.7482	4.5025	4.0123	4.0558	4.3331
H7	1.0091	2.0629	3.2769	3.3071	2.1753	2.5908		3.8015	4.0785	4.1998	3.7382	2.6176	2.5568
H8	2.9382	2.1302	1.0967	2.1947	2.9462	2.8529	3.8015		1.7657	2.4435	3.0515	3.0870	3.9852
H9	3.1602	2.1642	1.0917	2.2195	3.3502	2.7482	4.0785	1.7657		2.8153	2.4117	3.9894	4.1345
H10	3.2604	3.3464	2.2096	1.0925	2.1972	4.5025	4.1998	2.4435	2.8153		1.7690	2.4153	2.7642
H11	2.8173	2.9267	2.1649	1.0946	2.1643	4.0123	3.7382	3.0515	2.4117	1.7690		3.0451	2.3773
H12	2.1150	2.9650	2.9432	2.1939	1.0996	4.0558	2.6176	3.0870	3.9894	2.4153	3.0451		1.7760
H13	2.1106	3.2288	3.3410	2.2021	1.0944	4.3331	2.5568	3.9852	4.1345	2.7642	2.3773	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.621	N1	C2	O6	126.140
N1	C5	C4	102.257	N1	C5	H12	111.402
N1	C5	H13	111.368	C2	N1	C5	114.739
C2	N1	H7	119.748	C2	C3	C4	104.484
C2	C3	H8	107.493	C2	C3	H9	110.431
C3	C2	O6	127.232	C3	C4	C5	103.875
C3	C4	H10	113.624	C3	C4	H11	109.902
C4	C3	H8	112.153	C4	C3	H9	114.497
C4	C5	H12	111.371	C4	C5	H13	112.343
C5	N1	H7	123.455	C5	C4	H10	112.065
C5	C4	H11	109.334	H8	C3	H9	107.580
H10	C4	H11	107.964	H12	C5	H13	108.092

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.354
2	C	0.224
3	C	-0.156
4	C	-0.329
5	C	-0.256
6	O	-0.535
7	H	0.322
8	H	0.198
9	H	0.197
10	H	0.173
11	H	0.185
12	H	0.165
13	H	0.166

	x	y	z	Total
	-4.328	-0.599	0.385	4.386
CHELPG
AIM
ESP

	x	y	z
x	9.582	0.442	-0.088
y	0.442	8.208	0.064
z	-0.088	0.064	6.355

<r²>	145.870
(<r²>)^1/2	12.078

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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