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	hartrees
Energy at 0K	-52.644348
Energy at 298.15K	-52.653685
Nuclear repulsion energy	129.189273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3510	36.20
2	A	3180	3044	31.18
3	A	3165	3030	21.35
4	A	3122	2988	48.54
5	A	3107	2974	17.23
6	A	3102	2969	18.51
7	A	3046	2916	77.98
8	A	1840	1762	507.87
9	A	1527	1462	3.30
10	A	1492	1428	13.12
11	A	1463	1400	4.11
12	A	1445	1383	58.30
13	A	1363	1305	11.24
14	A	1341	1283	31.87
15	A	1314	1258	43.72
16	A	1262	1208	41.01
17	A	1236	1183	3.69
18	A	1213	1161	2.00
19	A	1171	1121	3.73
20	A	1094	1047	12.87
21	A	1068	1023	0.62
22	A	1014	971	12.90
23	A	936	896	0.29
24	A	897	859	2.55
25	A	891	853	1.00
26	A	812	777	6.56
27	A	678	649	10.62
28	A	622	595	23.96
29	A	550	526	48.08
30	A	490	469	69.03
31	A	462	442	9.58
32	A	195	186	5.51
33	A	139	133	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.100	-0.093
C2	0.905	0.004	-0.009
C3	-0.015	1.228	0.147
C4	-1.416	0.691	-0.205
C5	-1.326	-0.815	0.151
O6	2.133	-0.010	-0.038
H7	0.485	-2.031	-0.031
H8	0.052	1.560	1.196
H9	0.334	2.051	-0.489
H10	-2.231	1.195	0.331
H11	-1.594	0.797	-1.286
H12	-1.601	-0.996	1.208
H13	-1.977	-1.436	-0.484

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3789	2.3425	2.3378	1.4576	2.3229	1.0155	2.9565	3.1857	3.2871	2.7993	2.1302	2.1237
C2	1.3789		1.5393	2.4279	2.3815	1.2288	2.0775	2.1453	2.1787	3.3721	2.9166	2.9596	3.2566
C3	2.3425	1.5393		1.5408	2.4275	2.4863	3.3016	1.1023	1.0976	2.2241	2.1759	2.9302	3.3684
C4	2.3378	2.4279	1.5408		1.5505	3.6211	3.3238	2.2078	2.2342	1.0990	1.1005	2.2083	2.2175
C5	1.4576	2.3815	2.4275	1.5505		3.5564	2.1879	2.9384	3.3735	2.2128	2.1766	1.1066	1.1015
O6	2.3229	1.2288	2.4863	3.6211	3.5564		2.6081	2.8844	2.7724	4.5429	4.0129	4.0582	4.3737
H7	1.0155	2.0775	3.3016	3.3238	2.1879	2.6081		3.8194	4.1099	4.2327	3.7275	2.6370	2.5729
H8	2.9565	2.1453	1.1023	2.2078	2.9384	2.8844	3.8194		1.7781	2.4690	3.0749	3.0445	3.9900
H9	3.1857	2.1787	1.0976	2.2342	3.3735	2.7724	4.1099	1.7781		2.8261	2.4343	3.9886	4.1834
H10	3.2871	3.3721	2.2241	1.0990	2.2128	4.5429	4.2327	2.4690	2.8261		1.7829	2.4432	2.7665
H11	2.7993	2.9166	2.1759	1.1005	2.1766	4.0129	3.7275	3.0749	2.4343	1.7829		3.0714	2.4034
H12	2.1302	2.9596	2.9302	2.2083	1.1066	4.0582	2.6370	3.0445	3.9886	2.4432	3.0714		1.7879
H13	2.1237	3.2566	3.3684	2.2175	1.1015	4.3737	2.5729	3.9900	4.1834	2.7665	2.4034	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.657	N1	C2	O6	125.846
N1	C5	C4	101.964	N1	C5	H12	111.624
N1	C5	H13	111.409	C2	N1	C5	114.168
C2	N1	H7	119.607	C2	C3	C4	104.046
C2	C3	H8	107.456	C2	C3	H9	110.308
C3	C2	O6	127.491	C3	C4	C5	103.493
C3	C4	H10	113.763	C3	C4	H11	109.813
C4	C3	H8	112.233	C4	C3	H9	114.694
C4	C5	H12	111.332	C4	C5	H13	112.366
C5	N1	H7	123.441	C5	C4	H10	112.143
C5	C4	H11	109.206	H8	C3	H9	107.859
H10	C4	H11	108.305	H12	C5	H13	108.130

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

using model chemistry: B1B95/CEP-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	-0.083
2	C	-0.422
3	C	-0.133
4	C	-0.259
5	C	-0.312
6	O	-0.107
7	H	0.339
8	H	0.149
9	H	0.189
10	H	0.180
11	H	0.138
12	H	0.142
13	H	0.179

	x	y	z	Total
	-4.196	-0.661	0.442	4.270
CHELPG
AIM
ESP

	x	y	z
x	8.650	0.406	-0.018
y	0.406	7.486	0.032
z	-0.018	0.032	5.377

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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