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	hartrees
Energy at 0K	-283.547203
Energy at 298.15K	-283.556678
Nuclear repulsion energy	238.960032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3447	31.18
2	A	3099	3043	4.54
3	A	3088	3032	9.06
4	A	3034	2980	28.23
5	A	3020	2965	6.83
6	A	3000	2946	5.79
7	A	2942	2889	49.84
8	A	1802	1769	277.79
9	A	1513	1485	2.99
10	A	1479	1452	12.53
11	A	1452	1426	10.79
12	A	1406	1380	26.26
13	A	1339	1314	6.20
14	A	1322	1298	5.40
15	A	1281	1258	4.22
16	A	1252	1229	50.99
17	A	1222	1200	62.81
18	A	1187	1166	9.35
19	A	1166	1145	4.51
20	A	1091	1072	6.04
21	A	1064	1044	7.43
22	A	1001	983	19.98
23	A	926	910	0.28
24	A	908	892	3.01
25	A	892	876	3.13
26	A	805	791	10.93
27	A	688	676	27.50
28	A	663	651	51.58
29	A	585	574	45.60
30	A	505	496	40.89
31	A	454	445	6.97
32	A	222	218	1.34
33	A	163	160	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.077	-1.093	-0.032
C2	0.905	0.003	-0.000
C3	-0.020	1.209	0.186
C4	-1.391	0.693	-0.242
C5	-1.337	-0.801	0.134
O6	2.134	-0.012	-0.073
H7	0.463	-2.039	-0.069
H8	-0.009	1.480	1.260
H9	0.349	2.067	-0.395
H10	-2.235	1.212	0.236
H11	-1.487	0.779	-1.339
H12	-1.671	-0.952	1.183
H13	-1.968	-1.418	-0.529

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3735	2.3143	2.3210	1.4537	2.3241	1.0221	2.8804	3.1928	3.2758	2.7679	2.1329	2.1298
C2	1.3735		1.5311	2.4090	2.3856	1.2318	2.0900	2.1461	2.1743	3.3727	2.8491	2.9906	3.2482
C3	2.3143	1.5311		1.5264	2.4041	2.4895	3.2934	1.1078	1.0999	2.2157	2.1597	2.8966	3.3478
C4	2.3210	2.4090	1.5264		1.5414	3.5987	3.3054	2.1878	2.2226	1.1008	1.1044	2.1940	2.2066
C5	1.4537	2.3856	2.4041	1.5414		3.5661	2.1939	2.8698	3.3693	2.2068	2.1658	1.1103	1.1038
O6	2.3241	1.2318	2.4895	3.5987	3.5661		2.6270	2.9322	2.7597	4.5479	3.9172	4.1156	4.3603
H7	1.0221	2.0900	3.2934	3.3054	2.1939	2.6270		3.7911	4.1208	4.2355	3.6545	2.7018	2.5507
H8	2.8804	2.1461	1.1078	2.1878	2.8698	2.9322	3.7911		1.7919	2.4645	3.0711	2.9468	3.9290
H9	3.1928	2.1743	1.0999	2.2226	3.3693	2.7597	4.1208	1.7919		2.7937	2.4338	3.9604	4.1873
H10	3.2758	3.3727	2.2157	1.1008	2.2068	4.5479	4.2355	2.4645	2.7937		1.7967	2.4287	2.7521
H11	2.7679	2.8491	2.1597	1.1044	2.1658	3.9172	3.6545	3.0711	2.4338	1.7967		3.0643	2.3902
H12	2.1329	2.9906	2.8966	2.1940	1.1103	4.1156	2.7018	2.9468	3.9604	2.4287	3.0643		1.7987
H13	2.1298	3.2482	3.3478	2.2066	1.1038	4.3603	2.5507	3.9290	4.1873	2.7521	2.3902	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.518	N1	C2	O6	126.184
N1	C5	C4	101.556	N1	C5	H12	111.880
N1	C5	H13	112.044	C2	N1	C5	115.057
C2	N1	H7	120.782	C2	C3	C4	103.981
C2	C3	H8	107.751	C2	C3	H9	110.394
C3	C2	O6	128.273	C3	C4	C5	103.194
C3	C4	H10	114.018	C3	C4	H11	109.307
C4	C3	H8	111.311	C4	C3	H9	114.642
C4	C5	H12	110.616	C4	C5	H13	112.003
C5	N1	H7	123.848	C5	C4	H10	112.205
C5	C4	H11	108.762	H8	C3	H9	108.514
H10	C4	H11	109.129	H12	C5	H13	108.656

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

using model chemistry: LSDA/3-21G*

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	-0.629
2	C	0.568
3	C	-0.524
4	C	-0.449
5	C	-0.255
6	O	-0.449
7	H	0.327
8	H	0.247
9	H	0.247
10	H	0.223
11	H	0.238
12	H	0.224
13	H	0.231

	x	y	z	Total
	-3.605	-0.886	0.272	3.722
CHELPG
AIM
ESP

	x	y	z
x	8.082	0.474	-0.188
y	0.474	6.925	0.088
z	-0.188	0.088	5.055

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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