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	hartrees
Energy at 0K	-286.328559
Energy at 298.15K	-286.338002
Nuclear repulsion energy	240.072925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3491	31.72
2	A	3169	3014	15.62
3	A	3158	3003	16.18
4	A	3117	2964	44.00
5	A	3100	2948	13.21
6	A	3089	2938	11.88
7	A	3034	2886	66.02
8	A	1872	1780	437.18
9	A	1562	1485	3.34
10	A	1523	1449	9.34
11	A	1494	1421	3.51
12	A	1474	1402	49.73
13	A	1392	1324	11.58
14	A	1361	1294	19.11
15	A	1328	1263	38.29
16	A	1288	1225	59.76
17	A	1262	1200	5.96
18	A	1230	1170	1.61
19	A	1201	1142	4.58
20	A	1111	1057	10.03
21	A	1102	1048	6.15
22	A	1026	976	11.54
23	A	944	898	0.32
24	A	922	876	1.67
25	A	908	863	3.29
26	A	829	788	6.23
27	A	702	668	9.71
28	A	643	612	25.47
29	A	572	544	48.49
30	A	496	472	66.86
31	A	470	447	10.69
32	A	196	186	4.90
33	A	145	138	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.091	-0.078
C2	0.905	-0.000	-0.010
C3	-0.007	1.217	0.140
C4	-1.407	0.692	-0.190
C5	-1.323	-0.811	0.135
O6	2.117	-0.013	-0.039
H7	0.477	-2.018	-0.023
H8	0.069	1.565	1.178
H9	0.334	2.030	-0.505
H10	-2.205	1.187	0.369
H11	-1.612	0.821	-1.257
H12	-1.624	-1.015	1.173
H13	-1.955	-1.415	-0.525

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3678	2.3197	2.3250	1.4480	2.3035	1.0095	2.9374	3.1601	3.2586	2.8133	2.1166	2.1104
C2	1.3678		1.5278	2.4197	2.3749	1.2130	2.0627	2.1347	2.1665	3.3501	2.9265	2.9701	3.2319
C3	2.3197	1.5278		1.5317	2.4178	2.4608	3.2750	1.0972	1.0922	2.2105	2.1647	2.9437	3.3414
C4	2.3250	2.4197	1.5317		1.5395	3.5972	3.3044	2.1933	2.2187	1.0930	1.0948	2.1945	2.2022
C5	1.4480	2.3749	2.4178	1.5395		3.5358	2.1728	2.9445	3.3507	2.1970	2.1644	1.1002	1.0951
O6	2.3035	1.2130	2.4608	3.5972	3.5358		2.5906	2.8575	2.7518	4.5043	4.0108	4.0583	4.3342
H7	1.0095	2.0627	3.2750	3.3044	2.1728	2.5906		3.8006	4.0794	4.1977	3.7347	2.6172	2.5555
H8	2.9374	2.1347	1.0972	2.1933	2.9445	2.8575	3.8006		1.7657	2.4426	3.0508	3.0857	3.9842
H9	3.1601	2.1665	1.0922	2.2187	3.3507	2.7518	4.0794	1.7657		2.8143	2.4113	3.9902	4.1362
H10	3.2586	3.3501	2.2105	1.0930	2.1970	4.5043	4.1977	2.4426	2.8143		1.7696	2.4153	2.7629
H11	2.8133	2.9265	2.1647	1.0948	2.1644	4.0108	3.7347	3.0508	2.4113	1.7696		3.0459	2.3776
H12	2.1166	2.9701	2.9437	2.1945	1.1002	4.0583	2.6172	3.0857	3.9902	2.4153	3.0459		1.7756
H13	2.1104	3.2319	3.3414	2.2022	1.0951	4.3342	2.5555	3.9842	4.1362	2.7629	2.3776	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.337	N1	C2	O6	126.279
N1	C5	C4	102.161	N1	C5	H12	111.601
N1	C5	H13	111.417	C2	N1	C5	114.977
C2	N1	H7	119.617	C2	C3	C4	104.538
C2	C3	H8	107.696	C2	C3	H9	110.463
C3	C2	O6	127.372	C3	C4	C5	103.861
C3	C4	H10	113.694	C3	C4	H11	109.891
C4	C3	H8	112.034	C4	C3	H9	114.424
C4	C5	H12	111.390	C4	C5	H13	112.315
C5	N1	H7	123.307	C5	C4	H10	112.022
C5	C4	H11	109.334	H8	C3	H9	107.508
H10	C4	H11	107.960	H12	C5	H13	107.961

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

using model chemistry: HSEh1PBE/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	-0.620
2	C	0.610
3	C	-0.438
4	C	-0.357
5	C	-0.163
6	O	-0.513
7	H	0.351
8	H	0.201
9	H	0.205
10	H	0.181
11	H	0.189
12	H	0.173
13	H	0.182

	x	y	z	Total
	-3.854	-0.667	0.373	3.929
CHELPG
AIM
ESP

	x	y	z
x	8.402	0.438	-0.094
y	0.438	7.266	0.050
z	-0.094	0.050	5.428

<r²>	145.220
(<r²>)^1/2	12.051

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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