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	hartrees
Energy at 0K	-286.537959
Energy at 298.15K	-286.547381
Nuclear repulsion energy	239.684094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3522	33.54
2	A	3153	3022	15.75
3	A	3142	3011	16.61
4	A	3097	2968	46.65
5	A	3083	2955	12.58
6	A	3075	2947	12.60
7	A	3016	2890	66.81
8	A	1853	1776	426.64
9	A	1544	1479	3.44
10	A	1505	1443	8.83
11	A	1475	1413	3.33
12	A	1458	1397	48.01
13	A	1375	1318	11.20
14	A	1345	1289	19.00
15	A	1311	1256	36.65
16	A	1273	1220	59.57
17	A	1250	1198	8.16
18	A	1218	1167	1.64
19	A	1189	1140	4.09
20	A	1098	1052	9.19
21	A	1088	1043	6.69
22	A	1016	973	11.00
23	A	932	893	0.31
24	A	913	875	1.51
25	A	897	860	3.42
26	A	820	786	6.08
27	A	696	668	8.34
28	A	638	612	24.47
29	A	569	545	45.74
30	A	492	471	65.34
31	A	467	448	10.27
32	A	194	186	4.42
33	A	144	138	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.092	-0.075
C2	0.904	0.002	-0.007
C3	-0.009	1.219	0.141
C4	-1.408	0.692	-0.191
C5	-1.323	-0.813	0.133
O6	2.120	-0.013	-0.042
H7	0.481	-2.018	-0.026
H8	0.069	1.566	1.179
H9	0.333	2.034	-0.500
H10	-2.209	1.186	0.364
H11	-1.611	0.820	-1.259
H12	-1.629	-1.018	1.170
H13	-1.955	-1.417	-0.527

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3695	2.3234	2.3279	1.4489	2.3048	1.0085	2.9389	3.1647	3.2615	2.8161	2.1187	2.1126
C2	1.3695		1.5283	2.4191	2.3756	1.2167	2.0641	2.1328	2.1668	3.3507	2.9255	2.9741	3.2333
C3	2.3234	1.5283		1.5317	2.4203	2.4665	3.2782	1.0969	1.0918	2.2116	2.1646	2.9482	3.3440
C4	2.3279	2.4191	1.5317		1.5415	3.6005	3.3068	2.1957	2.2202	1.0926	1.0946	2.1966	2.2041
C5	1.4489	2.3756	2.4203	1.5415		3.5389	2.1750	2.9479	3.3541	2.1987	2.1653	1.1006	1.0951
O6	2.3048	1.2167	2.4665	3.6005	3.5389		2.5894	2.8619	2.7553	4.5101	4.0117	4.0664	4.3366
H7	1.0085	2.0641	3.2782	3.3068	2.1750	2.5894		3.8033	4.0819	4.2014	3.7350	2.6235	2.5578
H8	2.9389	2.1328	1.0969	2.1957	2.9479	2.8619	3.8033		1.7633	2.4489	3.0527	3.0922	3.9877
H9	3.1647	2.1668	1.0918	2.2202	3.3541	2.7553	4.0819	1.7633		2.8157	2.4140	3.9948	4.1405
H10	3.2615	3.3507	2.2116	1.0926	2.1987	4.5101	4.2014	2.4489	2.8157		1.7672	2.4178	2.7630
H11	2.8161	2.9255	2.1646	1.0946	2.1653	4.0117	3.7350	3.0527	2.4140	1.7672		3.0465	2.3792
H12	2.1187	2.9741	2.9482	2.1966	1.1006	4.0664	2.6235	3.0922	3.9948	2.4178	3.0465		1.7734
H13	2.1126	3.2333	3.3440	2.2041	1.0951	4.3366	2.5578	3.9877	4.1405	2.7630	2.3792	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.470	N1	C2	O6	125.947
N1	C5	C4	102.196	N1	C5	H12	111.679
N1	C5	H13	111.529	C2	N1	C5	114.863
C2	N1	H7	119.678	C2	C3	C4	104.476
C2	C3	H8	107.536	C2	C3	H9	110.471
C3	C2	O6	127.575	C3	C4	C5	103.917
C3	C4	H10	113.812	C3	C4	H11	109.897
C4	C3	H8	112.246	C4	C3	H9	114.578
C4	C5	H12	111.395	C4	C5	H13	112.334
C5	N1	H7	123.534	C5	C4	H10	112.054
C5	C4	H11	109.285	H8	C3	H9	107.341
H10	C4	H11	107.802	H12	C5	H13	107.734

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

using model chemistry: B3PW91/6-31G**

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	-0.552
2	C	0.592
3	C	-0.341
4	C	-0.278
5	C	-0.079
6	O	-0.515
7	H	0.284
8	H	0.161
9	H	0.163
10	H	0.138
11	H	0.151
12	H	0.135
13	H	0.140

	x	y	z	Total
	-3.863	-0.660	0.357	3.935
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	143.196
(<r²>)^1/2	11.966

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

using model chemistry: B3PW91/6-31G**

States and conformations

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