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	hartrees
Energy at 0K	-284.879746
Energy at 298.15K	-284.889460
HF Energy	-284.879746
Nuclear repulsion energy	241.398184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3486	48.24
2	A	3303	2968	26.12
3	A	3288	2954	33.85
4	A	3268	2937	50.83
5	A	3237	2909	22.46
6	A	3229	2901	17.31
7	A	3195	2871	73.07
8	A	2002	1799	596.55
9	A	1689	1517	4.02
10	A	1648	1481	8.37
11	A	1615	1451	2.87
12	A	1605	1442	63.59
13	A	1516	1362	13.52
14	A	1483	1332	31.39
15	A	1454	1306	31.64
16	A	1395	1254	101.47
17	A	1364	1226	13.36
18	A	1337	1202	0.44
19	A	1302	1169	7.15
20	A	1205	1083	0.47
21	A	1169	1050	20.78
22	A	1079	969	12.00
23	A	992	891	2.41
24	A	986	886	4.90
25	A	958	861	3.86
26	A	889	799	5.84
27	A	749	673	14.31
28	A	695	625	32.14
29	A	612	550	58.75
30	A	528	474	80.36
31	A	507	455	18.26
32	A	200	180	6.44
33	A	148	133	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	-1.087	-0.080
C2	0.899	-0.001	-0.008
C3	-0.001	1.216	0.138
C4	-1.404	0.690	-0.188
C5	-1.315	-0.812	0.135
O6	2.094	-0.012	-0.039
H7	0.485	-1.999	-0.024
H8	0.076	1.559	1.166
H9	0.337	2.019	-0.502
H10	-2.190	1.183	0.369
H11	-1.612	0.819	-1.244
H12	-1.610	-1.017	1.162
H13	-1.935	-1.414	-0.517

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3562	2.3146	2.3236	1.4472	2.2753	0.9956	2.9247	3.1441	3.2483	2.8080	2.1056	2.0973
C2	1.3562		1.5204	2.4111	2.3621	1.1958	2.0405	2.1188	2.1541	3.3296	2.9164	2.9487	3.2074
C3	2.3146	1.5204		1.5334	2.4162	2.4347	3.2552	1.0863	1.0816	2.2012	2.1595	2.9362	3.3293
C4	2.3236	2.4111	1.5334		1.5389	3.5711	3.2900	2.1867	2.2126	1.0825	1.0842	2.1861	2.1943
C5	1.4472	2.3621	2.4162	1.5389		3.5063	2.1618	2.9363	3.3390	2.1914	2.1570	1.0877	1.0828
O6	2.2753	1.1958	2.4347	3.5711	3.5063		2.5575	2.8268	2.7250	4.4664	3.9849	4.0216	4.2933
H7	0.9956	2.0405	3.2552	3.2900	2.1618	2.5575		3.7742	4.0488	4.1757	3.7185	2.5995	2.5382
H8	2.9247	2.1188	1.0863	2.1867	2.9363	2.8268	3.7742		1.7498	2.4317	3.0344	3.0794	3.9647
H9	3.1441	2.1541	1.0816	2.2126	3.3390	2.7250	4.0488	1.7498		2.8003	2.4056	3.9720	4.1163
H10	3.2483	3.3296	2.2012	1.0825	2.1914	4.4664	4.1757	2.4317	2.8003		1.7521	2.4101	2.7559
H11	2.8080	2.9164	2.1595	1.0842	2.1570	3.9849	3.7185	3.0344	2.4056	1.7521		3.0271	2.3705
H12	2.1056	2.9487	2.9362	2.1861	1.0877	4.0216	2.5995	3.0794	3.9720	2.4101	3.0271		1.7558
H13	2.0973	3.2074	3.3293	2.1943	1.0828	4.2933	2.5382	3.9647	4.1163	2.7559	2.3705	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.009	N1	C2	O6	126.027
N1	C5	C4	102.140	N1	C5	H12	111.547
N1	C5	H13	111.165	C2	N1	C5	114.793
C2	N1	H7	119.585	C2	C3	C4	104.281
C2	C3	H8	107.578	C2	C3	H9	110.628
C3	C2	O6	126.958	C3	C4	C5	103.708
C3	C4	H10	113.471	C3	C4	H11	109.988
C4	C3	H8	112.038	C4	C3	H9	114.479
C4	C5	H12	111.520	C4	C5	H13	112.481
C5	N1	H7	123.432	C5	C4	H10	112.266
C5	C4	H11	109.413	H8	C3	H9	107.642
H10	C4	H11	107.927	H12	C5	H13	107.986

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

using model chemistry: HF/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	-0.789
2	C	0.763
3	C	-0.441
4	C	-0.356
5	C	-0.094
6	O	-0.607
7	H	0.388
8	H	0.202
9	H	0.212
10	H	0.184
11	H	0.187
12	H	0.169
13	H	0.182

	x	y	z	Total
	-4.230	-0.495	0.431	4.280
CHELPG	-1.834	0.470	0.762	2.040
AIM
ESP	-1.830	0.487	0.762	2.041

	x	y	z
x	7.775	0.370	-0.068
y	0.370	6.720	0.035
z	-0.068	0.035	5.252

<r²>	144.431
(<r²>)^1/2	12.018

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

using model chemistry: HF/6-31G*

States and conformations

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