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	hartrees
Energy at 0K	-286.543347
Energy at 298.15K	-286.552793
HF Energy	-286.543347
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3501	33.68
2	A	3176	3013	15.79
3	A	3161	2999	19.14
4	A	3123	2962	42.42
5	A	3105	2945	15.33
6	A	3097	2938	13.62
7	A	3042	2886	65.91
8	A	1881	1784	448.77
9	A	1574	1493	2.70
10	A	1538	1459	8.52
11	A	1500	1423	3.30
12	A	1486	1410	52.51
13	A	1403	1331	10.54
14	A	1376	1305	18.60
15	A	1337	1268	41.59
16	A	1298	1231	65.84
17	A	1273	1207	5.47
18	A	1239	1175	1.46
19	A	1211	1148	5.47
20	A	1117	1060	7.73
21	A	1108	1051	10.12
22	A	1027	974	10.83
23	A	942	894	0.30
24	A	933	885	1.75
25	A	907	860	3.49
26	A	832	789	6.19
27	A	705	669	8.47
28	A	645	612	24.13
29	A	571	541	51.06
30	A	491	466	69.33
31	A	471	447	13.13
32	A	199	189	5.71
33	A	138	131	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.093	-0.082
C2	0.901	0.004	0.000
C3	-0.012	1.221	0.142
C4	-1.409	0.688	-0.195
C5	-1.319	-0.815	0.138
O6	2.114	-0.009	-0.043
H7	0.488	-2.017	-0.026
H8	0.056	1.565	1.180
H9	0.329	2.036	-0.499
H10	-2.212	1.186	0.353
H11	-1.603	0.809	-1.265
H12	-1.607	-1.012	1.180
H13	-1.951	-1.427	-0.512

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3680	2.3265	2.3287	1.4502	2.2986	1.0087	2.9429	3.1658	3.2665	2.8063	2.1142	2.1096
C2	1.3680		1.5276	2.4165	2.3697	1.2144	2.0627	2.1318	2.1690	3.3485	2.9186	2.9520	3.2310
C3	2.3265	1.5276		1.5323	2.4187	2.4634	3.2803	1.0965	1.0917	2.2108	2.1635	2.9340	3.3457
C4	2.3287	2.4165	1.5323		1.5418	3.5945	3.3081	2.1926	2.2203	1.0925	1.0942	2.1959	2.2058
C5	1.4502	2.3697	2.4187	1.5418		3.5309	2.1767	2.9396	3.3538	2.2013	2.1646	1.0993	1.0939
O6	2.2986	1.2144	2.4634	3.5945	3.5309		2.5834	2.8659	2.7527	4.5061	3.9977	4.0436	4.3304
H7	1.0087	2.0627	3.2803	3.3081	2.1767	2.5834		3.8047	4.0834	4.2064	3.7273	2.6184	2.5560
H8	2.9429	2.1318	1.0965	2.1926	2.9396	2.8659	3.8047		1.7655	2.4445	3.0506	3.0676	3.9804
H9	3.1658	2.1690	1.0917	2.2203	3.3538	2.7527	4.0834	1.7655		2.8122	2.4139	3.9826	4.1456
H10	3.2665	3.3485	2.2108	1.0925	2.2013	4.5061	4.2064	2.4445	2.8122		1.7693	2.4254	2.7640
H11	2.8063	2.9186	2.1635	1.0942	2.1646	3.9977	3.7273	3.0506	2.4139	1.7693		3.0490	2.3841
H12	2.1142	2.9520	2.9340	2.1959	1.0993	4.0436	2.6184	3.0676	3.9826	2.4254	3.0490		1.7762
H13	2.1096	3.2310	3.3457	2.2058	1.0939	4.3304	2.5560	3.9804	4.1456	2.7640	2.3841	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.798	N1	C2	O6	125.673
N1	C5	C4	102.171	N1	C5	H12	111.307
N1	C5	H13	111.265	C2	N1	C5	114.427
C2	N1	H7	119.665	C2	C3	C4	104.320
C2	C3	H8	107.523	C2	C3	H9	110.705
C3	C2	O6	127.527	C3	C4	C5	103.778
C3	C4	H10	113.702	C3	C4	H11	109.793
C4	C3	H8	111.972	C4	C3	H9	114.547
C4	C5	H12	111.398	C4	C5	H13	112.514
C5	N1	H7	123.565	C5	C4	H10	112.238
C5	C4	H11	109.224	H8	C3	H9	107.577
H10	C4	H11	108.013	H12	C5	H13	108.165

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

using model chemistry: wB97X-D/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	-0.626
2	C	0.609
3	C	-0.426
4	C	-0.344
5	C	-0.150
6	O	-0.518
7	H	0.352
8	H	0.196
9	H	0.202
10	H	0.177
11	H	0.183
12	H	0.168
13	H	0.178

	x	y	z	Total
	-3.923	-0.644	0.393	3.995
CHELPG
AIM
ESP

	x	y	z
x	8.325	0.435	-0.083
y	0.435	7.200	0.048
z	-0.083	0.048	5.438

<r²>	145.475
(<r²>)^1/2	12.061

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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