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	hartrees
Energy at 0K	-284.987527
Energy at 298.15K	-284.997277
Nuclear repulsion energy	241.931635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3516	47.65
2	A	3260	2968	21.99
3	A	3241	2951	35.98
4	A	3218	2930	51.16
5	A	3190	2904	22.90
6	A	3186	2901	13.80
7	A	3146	2864	68.64
8	A	1949	1775	657.30
9	A	1665	1516	3.51
10	A	1625	1480	10.36
11	A	1591	1448	2.30
12	A	1587	1445	52.12
13	A	1499	1365	9.35
14	A	1464	1333	27.68
15	A	1434	1306	35.96
16	A	1379	1256	97.07
17	A	1352	1231	20.81
18	A	1323	1205	0.70
19	A	1290	1175	6.04
20	A	1193	1086	0.24
21	A	1157	1054	20.75
22	A	1068	972	10.96
23	A	982	894	3.05
24	A	977	889	3.50
25	A	950	865	5.55
26	A	881	802	4.97
27	A	745	678	9.66
28	A	694	632	24.44
29	A	611	557	44.46
30	A	525	478	63.91
31	A	507	462	24.31
32	A	202	184	5.13
33	A	149	136	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.087	-0.080
C2	0.896	-0.001	-0.008
C3	-0.002	1.214	0.136
C4	-1.402	0.688	-0.186
C5	-1.310	-0.811	0.134
O6	2.087	-0.010	-0.038
H7	0.486	-1.995	-0.024
H8	0.080	1.555	1.163
H9	0.335	2.015	-0.504
H10	-2.186	1.179	0.372
H11	-1.612	0.817	-1.240
H12	-1.604	-1.016	1.160
H13	-1.932	-1.411	-0.516

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3529	2.3131	2.3227	1.4458	2.2674	0.9917	2.9191	3.1401	3.2449	2.8067	2.1024	2.0958
C2	1.3529		1.5177	2.4060	2.3548	1.1915	2.0362	2.1106	2.1506	3.3221	2.9121	2.9398	3.2004
C3	2.3131	1.5177		1.5306	2.4113	2.4273	3.2504	1.0845	1.0793	2.1975	2.1554	2.9304	3.3229
C4	2.3227	2.4060	1.5306		1.5355	3.5616	3.2850	2.1839	2.2096	1.0803	1.0825	2.1807	2.1894
C5	1.4458	2.3548	2.4113	1.5355		3.4952	2.1576	2.9304	3.3321	2.1868	2.1525	1.0862	1.0812
O6	2.2674	1.1915	2.4273	3.5616	3.4952		2.5509	2.8136	2.7175	4.4546	3.9766	4.0089	4.2829
H7	0.9917	2.0362	3.2504	3.2850	2.1576	2.5509		3.7650	4.0418	4.1681	3.7138	2.5942	2.5355
H8	2.9191	2.1106	1.0845	2.1839	2.9304	2.8136	3.7650		1.7477	2.4300	3.0302	3.0728	3.9573
H9	3.1401	2.1506	1.0793	2.2096	3.3321	2.7175	4.0418	1.7477		2.7974	2.4019	3.9642	4.1082
H10	3.2449	3.3221	2.1975	1.0803	2.1868	4.4546	4.1681	2.4300	2.7974		1.7491	2.4034	2.7493
H11	2.8067	2.9121	2.1554	1.0825	2.1525	3.9766	3.7138	3.0302	2.4019	1.7491		3.0205	2.3648
H12	2.1024	2.9398	2.9304	2.1807	1.0862	4.0089	2.5942	3.0728	3.9642	2.4034	3.0205		1.7531
H13	2.0958	3.2004	3.3229	2.1894	1.0812	4.2829	2.5355	3.9573	4.1082	2.7493	2.3648	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.236	N1	C2	O6	125.918
N1	C5	C4	102.314	N1	C5	H12	111.480
N1	C5	H13	111.249	C2	N1	C5	114.541
C2	N1	H7	119.774	C2	C3	C4	104.238
C2	C3	H8	107.230	C2	C3	H9	110.676
C3	C2	O6	126.842	C3	C4	C5	103.705
C3	C4	H10	113.509	C3	C4	H11	109.957
C4	C3	H8	112.129	C4	C3	H9	114.584
C4	C5	H12	111.415	C4	C5	H13	112.426
C5	N1	H7	123.475	C5	C4	H10	112.271
C5	C4	H11	109.388	H8	C3	H9	107.752
H10	C4	H11	107.939	H12	C5	H13	107.962

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.037
2	C	0.202
3	C	-0.244
4	C	-0.535
5	C	-0.375
6	O	-0.798
7	H	0.100
8	H	0.231
9	H	0.292
10	H	0.324
11	H	0.256
12	H	0.266
13	H	0.317

	x	y	z	Total
	-4.404	-0.489	0.408	4.450
CHELPG
AIM
ESP

	x	y	z
x	9.056	0.293	-0.044
y	0.293	7.957	0.027
z	-0.044	0.027	6.323

<r²>	144.079
(<r²>)^1/2	12.003

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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