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	hartrees
Energy at 0K	-286.672011
Energy at 298.15K	-286.681408
Nuclear repulsion energy	238.810799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3514	31.76
2	A	3128	3035	18.72
3	A	3115	3023	18.15
4	A	3081	2990	41.17
5	A	3064	2973	16.05
6	A	3054	2964	12.73
7	A	3004	2915	66.23
8	A	1778	1725	510.34
9	A	1523	1478	3.04
10	A	1487	1443	9.03
11	A	1457	1414	2.82
12	A	1440	1398	37.58
13	A	1355	1315	8.87
14	A	1325	1286	14.21
15	A	1291	1253	37.50
16	A	1258	1220	66.33
17	A	1234	1198	10.36
18	A	1200	1165	0.81
19	A	1177	1143	3.81
20	A	1084	1052	1.77
21	A	1072	1041	14.01
22	A	999	969	11.39
23	A	920	893	0.93
24	A	903	876	1.05
25	A	887	860	5.51
26	A	811	787	3.84
27	A	691	671	5.32
28	A	635	616	17.93
29	A	567	550	36.47
30	A	486	471	63.29
31	A	465	451	10.96
32	A	182	177	3.96
33	A	140	136	0.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.097	-0.077
C2	0.905	0.002	-0.007
C3	-0.005	1.225	0.131
C4	-1.417	0.695	-0.179
C5	-1.329	-0.818	0.129
O6	2.125	-0.013	-0.037
H7	0.487	-2.025	-0.029
H8	0.086	1.591	1.165
H9	0.333	2.027	-0.533
H10	-2.205	1.186	0.404
H11	-1.647	0.839	-1.243
H12	-1.634	-1.037	1.167
H13	-1.954	-1.421	-0.543

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3717	2.3332	2.3427	1.4586	2.3089	1.0109	2.9607	3.1672	3.2707	2.8491	2.1246	2.1186
C2	1.3717		1.5301	2.4290	2.3836	1.2213	2.0696	2.1367	2.1687	3.3523	2.9556	2.9840	3.2375
C3	2.3332	1.5301		1.5395	2.4344	2.4695	3.2904	1.1003	1.0954	2.2170	2.1752	2.9737	3.3540
C4	2.3427	2.4290	1.5395		1.5471	3.6154	3.3238	2.2064	2.2278	1.0961	1.0979	2.2046	2.2132
C5	1.4586	2.3836	2.4344	1.5471		3.5511	2.1863	2.9795	3.3613	2.2038	2.1749	1.1032	1.0979
O6	2.3089	1.2213	2.4695	3.6154	3.5511		2.5947	2.8584	2.7602	4.5146	4.0508	4.0783	4.3449
H7	1.0109	2.0696	3.2904	3.3238	2.1863	2.5947		3.8284	4.0860	4.2119	3.7718	2.6279	2.5663
H8	2.9607	2.1367	1.1003	2.2064	2.9795	2.8584	3.8284		1.7706	2.4479	3.0604	3.1410	4.0183
H9	3.1672	2.1687	1.0954	2.2278	3.3613	2.7602	4.0860	1.7706		2.8339	2.4157	4.0189	4.1374
H10	3.2707	3.3523	2.2170	1.0961	2.2038	4.5146	4.2119	2.4479	2.8339		1.7739	2.4179	2.7845
H11	2.8491	2.9556	2.1752	1.0979	2.1749	4.0508	3.7718	3.0604	2.4157	1.7739		3.0541	2.3855
H12	2.1246	2.9840	2.9737	2.2046	1.1032	4.0783	2.6279	3.1410	4.0189	2.4179	3.0541		1.7812
H13	2.1186	3.2375	3.3540	2.2132	1.0979	4.3449	2.5663	4.0183	4.1374	2.7845	2.3855	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.911	N1	C2	O6	125.765
N1	C5	C4	102.376	N1	C5	H12	111.306
N1	C5	H13	111.152	C2	N1	C5	114.706
C2	N1	H7	119.839	C2	C3	C4	104.617
C2	C3	H8	107.523	C2	C3	H9	110.285
C3	C2	O6	127.319	C3	C4	C5	104.127
C3	C4	H10	113.459	C3	C4	H11	110.000
C4	C3	H8	112.332	C4	C3	H9	114.398
C4	C5	H12	111.473	C4	C5	H13	112.490
C5	N1	H7	123.573	C5	C4	H10	111.840
C5	C4	H11	109.455	H8	C3	H9	107.489
H10	C4	H11	107.905	H12	C5	H13	108.038

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.062
2	C	0.319
3	C	0.804
4	C	0.901
5	C	1.277
6	O	-0.581
7	H	-0.256
8	H	-0.328
9	H	-0.337
10	H	-0.358
11	H	-0.470
12	H	-0.487
13	H	-0.423

	x	y	z	Total
	-4.255	-0.594	0.340	4.310
CHELPG
AIM
ESP

	x	y	z
x	10.321	0.373	-0.081
y	0.373	9.034	0.063
z	-0.081	0.063	6.870

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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