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	hartrees
Energy at 0K	-286.526939
Energy at 298.15K	-286.536353
Nuclear repulsion energy	239.614930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3494	29.49
2	A	3153	3017	18.20
3	A	3142	3006	16.79
4	A	3102	2967	47.96
5	A	3086	2952	13.34
6	A	3076	2943	12.76
7	A	3021	2890	68.56
8	A	1854	1773	428.25
9	A	1559	1491	3.22
10	A	1521	1455	7.90
11	A	1492	1428	3.44
12	A	1466	1403	44.70
13	A	1385	1325	10.92
14	A	1355	1296	16.73
15	A	1320	1263	32.20
16	A	1282	1227	68.65
17	A	1257	1203	9.16
18	A	1225	1172	1.47
19	A	1197	1145	4.37
20	A	1105	1057	6.11
21	A	1096	1049	10.23
22	A	1020	976	11.31
23	A	936	896	0.35
24	A	918	878	1.51
25	A	900	861	3.42
26	A	823	788	6.20
27	A	698	668	8.75
28	A	639	612	25.07
29	A	570	545	46.56
30	A	494	472	68.30
31	A	467	447	10.62
32	A	193	185	4.86
33	A	143	137	0.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.092	-0.076
C2	0.904	0.003	-0.008
C3	-0.009	1.220	0.141
C4	-1.409	0.691	-0.191
C5	-1.323	-0.814	0.134
O6	2.120	-0.013	-0.041
H7	0.480	-2.019	-0.024
H8	0.067	1.569	1.179
H9	0.331	2.035	-0.503
H10	-2.210	1.186	0.365
H11	-1.613	0.820	-1.259
H12	-1.627	-1.020	1.172
H13	-1.954	-1.419	-0.526

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3699	2.3235	2.3274	1.4489	2.3053	1.0101	2.9416	3.1654	3.2620	2.8158	2.1185	2.1117
C2	1.3699		1.5290	2.4201	2.3764	1.2166	2.0657	2.1355	2.1688	3.3520	2.9273	2.9736	3.2342
C3	2.3235	1.5290		1.5322	2.4209	2.4674	3.2797	1.0978	1.0927	2.2121	2.1659	2.9487	3.3454
C4	2.3274	2.4201	1.5322		1.5417	3.6017	3.3076	2.1962	2.2204	1.0934	1.0954	2.1981	2.2054
C5	1.4489	2.3764	2.4209	1.5417		3.5395	2.1749	2.9495	3.3550	2.1996	2.1662	1.1012	1.0956
O6	2.3053	1.2166	2.4674	3.6017	3.5395		2.5909	2.8645	2.7586	4.5113	4.0142	4.0649	4.3373
H7	1.0101	2.0657	3.2797	3.3076	2.1749	2.5909		3.8065	4.0848	4.2024	3.7368	2.6211	2.5567
H8	2.9416	2.1355	1.0978	2.1962	2.9495	2.8645	3.8065		1.7645	2.4479	3.0539	3.0932	3.9899
H9	3.1654	2.1688	1.0927	2.2204	3.3550	2.7586	4.0848	1.7645		2.8159	2.4142	3.9960	4.1419
H10	3.2620	3.3520	2.2121	1.0934	2.1996	4.5113	4.2024	2.4479	2.8159		1.7689	2.4200	2.7655
H11	2.8158	2.9273	2.1659	1.0954	2.1662	4.0142	3.7368	3.0539	2.4142	1.7689		3.0488	2.3807
H12	2.1185	2.9736	2.9487	2.1981	1.1012	4.0649	2.6211	3.0932	3.9960	2.4200	3.0488		1.7751
H13	2.1117	3.2342	3.3454	2.2054	1.0956	4.3373	2.5567	3.9899	4.1419	2.7655	2.3807	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.425	N1	C2	O6	125.962
N1	C5	C4	102.156	N1	C5	H12	111.625
N1	C5	H13	111.423	C2	N1	C5	114.903
C2	N1	H7	119.681	C2	C3	C4	104.478
C2	C3	H8	107.643	C2	C3	H9	110.532
C3	C2	O6	127.606	C3	C4	C5	103.920
C3	C4	H10	113.764	C3	C4	H11	109.916
C4	C3	H8	112.191	C4	C3	H9	114.496
C4	C5	H12	111.461	C4	C5	H13	112.386
C5	N1	H7	123.390	C5	C4	H10	112.050
C5	C4	H11	109.290	H8	C3	H9	107.324
H10	C4	H11	107.828	H12	C5	H13	107.806

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	ESP
1	N	-0.616	-0.679
2	C	0.609	0.428
3	C	-0.433	-0.602
4	C	-0.352	0.329
5	C	-0.159	0.027
6	O	-0.515	0.541
7	H	0.349	-0.027
8	H	0.198	-0.186
9	H	0.203	0.066
10	H	0.178	0.057
11	H	0.187	-0.045
12	H	0.171	0.009
13	H	0.179	0.081

	x	y	z	Total
	-3.862	-0.672	0.368	3.937
CHELPG
AIM
ESP	-1.572	0.476	0.696	1.784

	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>	143.260
(<r²>)^1/2	11.969

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)