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	hartrees
Energy at 0K	-284.952072
Energy at 298.15K	-284.961825
Nuclear repulsion energy	241.672320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3514	46.91
2	A	3264	2965	27.48
3	A	3246	2949	39.67
4	A	3225	2930	53.85
5	A	3194	2902	23.75
6	A	3189	2897	17.49
7	A	3150	2862	74.02
8	A	1979	1798	630.42
9	A	1664	1512	3.18
10	A	1624	1475	13.06
11	A	1590	1445	12.52
12	A	1588	1443	46.15
13	A	1500	1363	12.84
14	A	1466	1332	27.48
15	A	1436	1305	37.88
16	A	1378	1252	92.16
17	A	1350	1226	19.64
18	A	1323	1202	0.61
19	A	1288	1170	6.47
20	A	1191	1082	0.31
21	A	1159	1053	21.71
22	A	1068	971	12.25
23	A	984	894	2.78
24	A	978	888	3.82
25	A	953	866	4.90
26	A	883	802	5.77
27	A	747	678	12.74
28	A	695	631	26.07
29	A	611	555	46.29
30	A	525	477	70.54
31	A	508	462	23.01
32	A	209	189	5.60
33	A	148	134	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.090	-1.088	-0.083
C2	0.899	-0.002	-0.009
C3	-0.001	1.214	0.141
C4	-1.402	0.689	-0.192
C5	-1.313	-0.809	0.139
O6	2.089	-0.010	-0.039
H7	0.484	-1.999	-0.027
H8	0.075	1.547	1.172
H9	0.341	2.021	-0.493
H10	-2.192	1.186	0.356
H11	-1.600	0.812	-1.252
H12	-1.601	-1.006	1.171
H13	-1.940	-1.414	-0.505

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3565	2.3144	2.3229	1.4479	2.2714	0.9938	2.9186	3.1457	3.2515	2.7986	2.1065	2.0992
C2	1.3565		1.5197	2.4091	2.3597	1.1904	2.0400	2.1146	2.1530	3.3314	2.9069	2.9410	3.2094
C3	2.3144	1.5197		1.5321	2.4112	2.4287	3.2533	1.0868	1.0816	2.2017	2.1577	2.9234	3.3285
C4	2.3229	2.4091	1.5321		1.5371	3.5633	3.2875	2.1863	2.2136	1.0827	1.0848	2.1840	2.1929
C5	1.4479	2.3597	2.4112	1.5371		3.4994	2.1616	2.9235	3.3383	2.1910	2.1552	1.0886	1.0833
O6	2.2714	1.1904	2.4287	3.5633	3.4994		2.5557	2.8190	2.7177	4.4626	3.9690	4.0089	4.2919
H7	0.9938	2.0400	3.2533	3.2875	2.1616	2.5557		3.7654	4.0490	4.1774	3.7070	2.6014	2.5391
H8	2.9186	2.1146	1.0868	2.1863	2.9235	2.8190	3.7654		1.7516	2.4368	3.0369	3.0540	3.9549
H9	3.1457	2.1530	1.0816	2.2136	3.3383	2.7177	4.0490	1.7516		2.7988	2.4089	3.9621	4.1227
H10	3.2515	3.3314	2.2017	1.0827	2.1910	4.4626	4.1774	2.4368	2.7988		1.7538	2.4118	2.7501
H11	2.7986	2.9069	2.1577	1.0848	2.1552	3.9690	3.7070	3.0369	2.4089	1.7538		3.0285	2.3718
H12	2.1065	2.9410	2.9234	2.1840	1.0886	4.0089	2.6014	3.0540	3.9621	2.4118	3.0285		1.7577
H13	2.0992	3.2094	3.3285	2.1929	1.0833	4.2919	2.5391	3.9549	4.1227	2.7501	2.3718	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.019	N1	C2	O6	126.082
N1	C5	C4	102.146	N1	C5	H12	111.510
N1	C5	H13	111.238	C2	N1	C5	114.541
C2	N1	H7	119.656	C2	C3	C4	104.253
C2	C3	H8	107.270	C2	C3	H9	110.590
C3	C2	O6	126.892	C3	C4	C5	103.551
C3	C4	H10	113.585	C3	C4	H11	109.901
C4	C3	H8	112.066	C4	C3	H9	114.660
C4	C5	H12	111.418	C4	C5	H13	112.466
C5	N1	H7	123.494	C5	C4	H10	112.343
C5	C4	H11	109.359	H8	C3	H9	107.765
H10	C4	H11	108.018	H12	C5	H13	108.055

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

using model chemistry: HF/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	-0.525
2	C	0.511
3	C	-0.264
4	C	-0.228
5	C	0.041
6	O	-0.475
7	H	0.236
8	H	0.130
9	H	0.137
10	H	0.112
11	H	0.116
12	H	0.100
13	H	0.107

	x	y	z	Total
	-4.227	-0.505	0.422	4.278
CHELPG
AIM
ESP

	x	y	z
x	8.125	0.334	-0.055
y	0.334	7.140	0.025
z	-0.055	0.025	5.574

<r²>	144.166
(<r²>)^1/2	12.007

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

using model chemistry: HF/6-311G**

States and conformations

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