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	hartrees
Energy at 0K	-286.319101
Energy at 298.15K	-286.328545
HF Energy	-286.037390
Nuclear repulsion energy	239.315320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3463	31.43
2	A	3172	3011	20.05
3	A	3161	3001	16.79
4	A	3129	2970	40.90
5	A	3109	2951	15.98
6	A	3096	2939	12.33
7	A	3050	2895	64.06
8	A	1832	1739	391.11
9	A	1582	1502	3.80
10	A	1547	1468	5.34
11	A	1519	1442	3.84
12	A	1473	1398	38.36
13	A	1396	1325	8.23
14	A	1371	1301	17.32
15	A	1337	1269	27.32
16	A	1292	1226	73.20
17	A	1269	1205	18.88
18	A	1236	1173	1.25
19	A	1211	1149	4.43
20	A	1117	1061	0.25
21	A	1098	1042	15.45
22	A	1022	970	11.49
23	A	940	892	0.78
24	A	928	881	1.80
25	A	906	860	3.94
26	A	831	788	5.39
27	A	700	664	9.83
28	A	640	608	22.06
29	A	570	541	49.25
30	A	497	472	70.21
31	A	466	442	10.47
32	A	201	191	5.37
33	A	142	135	1.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	-1.095	-0.079
C2	0.908	-0.001	-0.010
C3	-0.006	1.220	0.141
C4	-1.411	0.695	-0.192
C5	-1.331	-0.812	0.136
O6	2.127	-0.014	-0.039
H7	0.476	-2.023	-0.023
H8	0.067	1.568	1.178
H9	0.335	2.033	-0.502
H10	-2.208	1.192	0.365
H11	-1.615	0.823	-1.258
H12	-1.631	-1.013	1.173
H13	-1.963	-1.416	-0.521

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3737	2.3273	2.3326	1.4550	2.3149	1.0107	2.9445	3.1666	3.2657	2.8186	2.1225	2.1150
C2	1.3737		1.5327	2.4284	2.3855	1.2190	2.0680	2.1396	2.1695	3.3577	2.9332	2.9787	3.2413
C3	2.3273	1.5327		1.5370	2.4259	2.4701	3.2832	1.0958	1.0910	2.2138	2.1691	2.9487	3.3491
C4	2.3326	2.4284	1.5370		1.5442	3.6114	3.3134	2.1962	2.2218	1.0917	1.0933	2.1974	2.2059
C5	1.4550	2.3855	2.4259	1.5442		3.5526	2.1809	2.9499	3.3577	2.1998	2.1678	1.0985	1.0935
O6	2.3149	1.2190	2.4701	3.6114	3.5526		2.6008	2.8675	2.7588	4.5173	4.0231	4.0733	4.3501
H7	1.0107	2.0680	3.2832	3.3134	2.1809	2.6008		3.8084	4.0867	4.2064	3.7419	2.6254	2.5626
H8	2.9445	2.1396	1.0958	2.1962	2.9499	2.8675	3.8084		1.7636	2.4451	3.0525	3.0895	3.9883
H9	3.1666	2.1695	1.0910	2.2218	3.3577	2.7588	4.0867	1.7636		2.8152	2.4159	3.9938	4.1440
H10	3.2657	3.3577	2.2138	1.0917	2.1998	4.5173	4.2064	2.4451	2.8152		1.7669	2.4185	2.7648
H11	2.8186	2.9332	2.1691	1.0933	2.1678	4.0231	3.7419	3.0525	2.4159	1.7669		3.0471	2.3827
H12	2.1225	2.9787	2.9487	2.1974	1.0985	4.0733	2.6254	3.0895	3.9938	2.4185	3.0471		1.7726
H13	2.1150	3.2413	3.3491	2.2059	1.0935	4.3501	2.5626	3.9883	4.1440	2.7648	2.3827	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.273	N1	C2	O6	126.371
N1	C5	C4	102.071	N1	C5	H12	111.686
N1	C5	H13	111.393	C2	N1	C5	114.958
C2	N1	H7	119.520	C2	C3	C4	104.572
C2	C3	H8	107.822	C2	C3	H9	110.433
C3	C2	O6	127.345	C3	C4	C5	103.872
C3	C4	H10	113.655	C3	C4	H11	109.961
C4	C3	H8	111.975	C4	C3	H9	114.366
C4	C5	H12	111.387	C4	C5	H13	112.380
C5	N1	H7	123.377	C5	C4	H10	111.990
C5	C4	H11	109.362	H8	C3	H9	107.506
H10	C4	H11	107.929	H12	C5	H13	107.929

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

using model chemistry: B2PLYP/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	-0.672
2	C	0.664
3	C	-0.399
4	C	-0.320
5	C	-0.108
6	O	-0.558
7	H	0.354
8	H	0.185
9	H	0.192
10	H	0.165
11	H	0.173
12	H	0.157
13	H	0.167

	x	y	z
x	8.423	0.448	-0.090
y	0.448	7.234	0.053
z	-0.090	0.053	5.392

<r²>	146.266
(<r²>)^1/2	12.094

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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