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	hartrees
Energy at 0K	-286.589043
Energy at 298.15K	-286.598491
Nuclear repulsion energy	240.477153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3527	34.55
2	A	3162	3019	14.10
3	A	3150	3007	14.33
4	A	3103	2963	42.61
5	A	3089	2949	10.09
6	A	3083	2943	12.01
7	A	3021	2884	62.89
8	A	1865	1781	429.77
9	A	1541	1471	3.88
10	A	1500	1432	8.90
11	A	1469	1402	4.08
12	A	1459	1393	43.46
13	A	1378	1315	10.75
14	A	1346	1285	20.91
15	A	1312	1253	40.86
16	A	1275	1217	51.06
17	A	1254	1197	6.64
18	A	1218	1163	1.54
19	A	1192	1138	4.08
20	A	1104	1054	12.37
21	A	1092	1042	2.95
22	A	1021	975	9.93
23	A	940	897	0.24
24	A	913	872	1.43
25	A	901	861	3.42
26	A	822	785	5.62
27	A	700	668	7.30
28	A	644	615	19.91
29	A	570	544	35.16
30	A	492	470	59.77
31	A	471	449	11.46
32	A	193	184	3.65
33	A	143	136	0.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.089	-0.075
C2	0.902	0.002	-0.007
C3	-0.009	1.217	0.142
C4	-1.404	0.689	-0.192
C5	-1.317	-0.812	0.133
O6	2.109	-0.013	-0.043
H7	0.479	-2.012	-0.024
H8	0.068	1.559	1.179
H9	0.333	2.033	-0.495
H10	-2.206	1.183	0.358
H11	-1.604	0.816	-1.258
H12	-1.624	-1.015	1.169
H13	-1.948	-1.415	-0.524

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3658	2.3181	2.3216	1.4432	2.2934	1.0050	2.9299	3.1598	3.2545	2.8069	2.1139	2.1070
C2	1.3658		1.5255	2.4133	2.3678	1.2076	2.0581	2.1274	2.1644	3.3445	2.9171	2.9663	3.2255
C3	2.3181	1.5255		1.5283	2.4137	2.4564	3.2695	1.0950	1.0897	2.2079	2.1602	2.9404	3.3368
C4	2.3216	2.4133	1.5283		1.5381	3.5857	3.2968	2.1912	2.2167	1.0904	1.0928	2.1919	2.1990
C5	1.4432	2.3678	2.4137	1.5381		3.5222	2.1658	2.9377	3.3477	2.1950	2.1606	1.0990	1.0934
O6	2.2934	1.2076	2.4564	3.5857	3.5222		2.5789	2.8519	2.7469	4.4956	3.9940	4.0507	4.3199
H7	1.0050	2.0581	3.2695	3.2968	2.1658	2.5789		3.7902	4.0744	4.1903	3.7227	2.6150	2.5495
H8	2.9299	2.1274	1.0950	2.1912	2.9377	2.8519	3.7902		1.7598	2.4462	3.0479	3.0802	3.9764
H9	3.1598	2.1644	1.0897	2.2167	3.3477	2.7469	4.0744	1.7598		2.8099	2.4118	3.9859	4.1347
H10	3.2545	3.3445	2.2079	1.0904	2.1950	4.4956	4.1903	2.4462	2.8099		1.7638	2.4138	2.7557
H11	2.8069	2.9171	2.1602	1.0928	2.1606	3.9940	3.7227	3.0479	2.4118	1.7638		3.0405	2.3739
H12	2.1139	2.9663	2.9404	2.1919	1.0990	4.0507	2.6150	3.0802	3.9859	2.4138	3.0405		1.7694
H13	2.1070	3.2255	3.3368	2.1990	1.0934	4.3199	2.5495	3.9764	4.1347	2.7557	2.3739	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.460	N1	C2	O6	125.930
N1	C5	C4	102.244	N1	C5	H12	111.804
N1	C5	H13	111.589	C2	N1	C5	114.875
C2	N1	H7	119.708	C2	C3	C4	104.415
C2	C3	H8	107.406	C2	C3	H9	110.601
C3	C2	O6	127.605	C3	C4	C5	103.839
C3	C4	H10	113.888	C3	C4	H11	109.887
C4	C3	H8	112.229	C4	C3	H9	114.671
C4	C5	H12	111.354	C4	C5	H13	112.269
C5	N1	H7	123.429	C5	C4	H10	112.124
C5	C4	H11	109.247	H8	C3	H9	107.317
H10	C4	H11	107.777	H12	C5	H13	107.618

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.357
2	C	0.448
3	C	-0.380
4	C	-0.273
5	C	-0.194
6	O	-0.405
7	H	0.275
8	H	0.159
9	H	0.162
10	H	0.141
11	H	0.149
12	H	0.133
13	H	0.142

	x	y	z	Total
	-3.765	-0.655	0.330	3.835
CHELPG
AIM
ESP

	x	y	z
x	8.630	0.392	-0.079
y	0.392	7.583	0.033
z	-0.079	0.033	5.740

<r²>	144.691
(<r²>)^1/2	12.029

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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