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	hartrees
Energy at 0K	-286.556215
Energy at 298.15K	-286.565519
HF Energy	-286.556215
Nuclear repulsion energy	239.084524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3525	21.19
2	A	3066	3027	19.33
3	A	3053	3013	24.55
4	A	3015	2976	52.01
5	A	2999	2960	16.20
6	A	2990	2951	15.04
7	A	2933	2895	72.50
8	A	1745	1723	477.37
9	A	1505	1485	3.34
10	A	1469	1450	5.81
11	A	1440	1422	4.01
12	A	1408	1389	24.38
13	A	1333	1316	6.27
14	A	1304	1287	8.62
15	A	1267	1250	10.11
16	A	1235	1219	55.76
17	A	1212	1196	56.89
18	A	1178	1163	0.87
19	A	1163	1147	3.36
20	A	1067	1053	0.88
21	A	1048	1035	16.53
22	A	981	968	11.02
23	A	900	888	0.88
24	A	887	876	1.60
25	A	866	855	5.62
26	A	792	781	4.75
27	A	679	670	5.77
28	A	620	612	14.94
29	A	552	545	34.04
30	A	474	468	56.76
31	A	456	450	13.54
32	A	189	187	3.67
33	A	135	134	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.097	-0.080
C2	0.907	0.002	-0.008
C3	-0.010	1.223	0.139
C4	-1.414	0.693	-0.191
C5	-1.327	-0.815	0.136
O6	2.124	-0.010	-0.039
H7	0.481	-2.024	-0.024
H8	0.068	1.568	1.178
H9	0.329	2.037	-0.504
H10	-2.213	1.186	0.368
H11	-1.619	0.820	-1.258
H12	-1.620	-1.017	1.177
H13	-1.958	-1.423	-0.519

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3736	2.3319	2.3379	1.4567	2.3101	1.0098	2.9469	3.1711	3.2707	2.8231	2.1213	2.1165
C2	1.3736		1.5337	2.4283	2.3828	1.2181	2.0711	2.1357	2.1719	3.3579	2.9347	2.9717	3.2409
C3	2.3319	1.5337		1.5362	2.4262	2.4718	3.2882	1.0970	1.0914	2.2148	2.1686	2.9473	3.3511
C4	2.3379	2.4283	1.5362		1.5456	3.6109	3.3171	2.1986	2.2232	1.0923	1.0944	2.1995	2.2096
C5	1.4567	2.3828	2.4262	1.5456		3.5481	2.1807	2.9512	3.3592	2.2008	2.1689	1.1004	1.0944
O6	2.3101	1.2181	2.4718	3.6109	3.5481		2.5996	2.8640	2.7618	4.5178	4.0235	4.0643	4.3470
H7	1.0098	2.0711	3.2882	3.3171	2.1807	2.5996		3.8106	4.0920	4.2092	3.7451	2.6218	2.5608
H8	2.9469	2.1357	1.0970	2.1986	2.9512	2.8640	3.8106		1.7649	2.4503	3.0557	3.0876	3.9915
H9	3.1711	2.1719	1.0914	2.2232	3.3592	2.7618	4.0920	1.7649		2.8190	2.4176	3.9940	4.1478
H10	3.2707	3.3579	2.2148	1.0923	2.2008	4.5178	4.2092	2.4503	2.8190		1.7691	2.4206	2.7673
H11	2.8231	2.9347	2.1686	1.0944	2.1689	4.0235	3.7451	3.0557	2.4176	1.7691		3.0506	2.3864
H12	2.1213	2.9717	2.9473	2.1995	1.1004	4.0643	2.6218	3.0876	3.9940	2.4206	3.0506		1.7764
H13	2.1165	3.2409	3.3511	2.2096	1.0944	4.3470	2.5608	3.9915	4.1478	2.7673	2.3864	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.675	N1	C2	O6	125.768
N1	C5	C4	102.272	N1	C5	H12	111.282
N1	C5	H13	111.405	C2	N1	C5	114.431
C2	N1	H7	119.769	C2	C3	C4	104.524
C2	C3	H8	107.355	C2	C3	H9	110.730
C3	C2	O6	127.553	C3	C4	C5	103.804
C3	C4	H10	113.877	C3	C4	H11	109.793
C4	C3	H8	111.975	C4	C3	H9	114.617
C4	C5	H12	111.310	C4	C5	H13	112.551
C5	N1	H7	123.540	C5	C4	H10	112.216
C5	C4	H11	109.104	H8	C3	H9	107.437
H10	C4	H11	107.948	H12	C5	H13	108.014

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.764
2	C	0.917
3	C	-0.186
4	C	-0.191
5	C	0.132
6	O	-0.800
7	H	0.166
8	H	0.140
9	H	0.120
10	H	0.113
11	H	0.130
12	H	0.110
13	H	0.112

	x	y	z	Total
	-4.102	-0.637	0.348	4.166
CHELPG
AIM
ESP

	x	y	z
x	10.440	0.372	-0.077
y	0.372	9.179	0.062
z	-0.077	0.062	6.932

<r²>	146.953
(<r²>)^1/2	12.122

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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