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	hartrees
Energy at 0K	-282.964339
Energy at 298.15K	-282.973324
Nuclear repulsion energy	233.133653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3298	3.66
2	A	3473	3099	1.15
3	A	3453	3081	0.05
4	A	3405	3039	4.70
5	A	3360	2999	1.13
6	A	3345	2985	1.25
7	A	3287	2933	14.19
8	A	1887	1684	113.34
9	A	1680	1500	3.22
10	A	1665	1486	2.13
11	A	1646	1469	1.55
12	A	1518	1355	5.66
13	A	1467	1309	2.80
14	A	1426	1272	15.30
15	A	1406	1255	6.82
16	A	1333	1189	4.68
17	A	1301	1161	2.25
18	A	1265	1129	97.61
19	A	1241	1107	5.71
20	A	1161	1036	4.72
21	A	1148	1025	1.53
22	A	1081	965	6.71
23	A	987	881	0.12
24	A	965	861	1.28
25	A	903	806	1.85
26	A	852	761	15.74
27	A	718	641	16.13
28	A	620	553	6.80
29	A	533	476	31.83
30	A	498	444	64.64
31	A	433	387	27.70
32	A	193	172	5.45
33	A	125	111	0.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.137	-0.204
C2	0.938	0.020	-0.015
C3	-0.029	1.265	0.083
C4	-1.461	0.689	-0.144
C5	-1.333	-0.840	0.174
O6	2.187	-0.004	0.023
H7	0.471	-2.059	0.108
H8	0.072	1.713	1.088
H9	0.242	2.032	-0.660
H10	-2.218	1.171	0.495
H11	-1.760	0.820	-1.197
H12	-1.530	-1.042	1.249
H13	-2.035	-1.450	-0.427

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4513	2.4216	2.3913	1.4950	2.4011	1.0480	3.1289	3.2058	3.3325	2.8647	2.1732	2.1523
C2	1.4513		1.5797	2.4934	2.4360	1.2499	2.1338	2.1980	2.2248	3.3974	3.0519	2.9696	3.3424
C3	2.4216	1.5797		1.5593	2.4780	2.5546	3.3611	1.1041	1.1023	2.2286	2.1979	2.9892	3.4142
C4	2.3913	2.4934	1.5593		1.5674	3.7166	3.3682	2.2165	2.2291	1.1019	1.1020	2.2237	2.2333
C5	1.4950	2.4360	2.4780	1.5674		3.6214	2.1781	3.0540	3.3807	2.2205	2.1948	1.1118	1.1075
O6	2.4011	1.2499	2.5546	3.7166	3.6214		2.6783	2.9249	2.8974	4.5830	4.2123	4.0497	4.4858
H7	1.0480	2.1338	3.3611	3.3682	2.1781	2.6783		3.9170	4.1686	4.2202	3.8684	2.5182	2.6341
H8	3.1289	2.1980	1.1041	2.2165	3.0540	2.9249	3.9170		1.7845	2.4260	3.0609	3.1911	4.0913
H9	3.2058	2.2248	1.1023	2.2291	3.3807	2.8974	4.1686	1.7845		2.8506	2.4012	4.0299	4.1677
H10	3.3325	3.3974	2.2286	1.1019	2.2205	4.5830	4.2202	2.4260	2.8506		1.7874	2.4374	2.7848
H11	2.8647	3.0519	2.1979	1.1020	2.1948	4.2123	3.8684	3.0609	2.4012	1.7874		3.0828	2.4128
H12	2.1732	2.9696	2.9892	2.2237	1.1118	4.0497	2.5182	3.1911	4.0299	2.4374	3.0828		1.7979
H13	2.1523	3.3424	3.4142	2.2333	1.1075	4.4858	2.6341	4.0913	4.1677	2.7848	2.4128	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.982	N1	C2	O6	125.304
N1	C5	C4	102.655	N1	C5	H12	112.125
N1	C5	H13	110.705	C2	N1	C5	111.531
C2	N1	H7	116.320	C2	C3	C4	105.181
C2	C3	H8	108.673	C2	C3	H9	110.847
C3	C2	O6	128.691	C3	C4	C5	104.842
C3	C4	H10	112.606	C3	C4	H11	110.171
C4	C3	H8	111.508	C4	C3	H9	112.626
C4	C5	H12	111.059	C4	C5	H13	112.069
C5	N1	H7	116.765	C5	C4	H10	111.396
C5	C4	H11	109.377	H8	C3	H9	107.957
H10	C4	H11	108.397	H12	C5	H13	108.221

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

using model chemistry: B3LYP/STO-3G

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	-0.309
2	C	0.206
3	C	-0.156
4	C	-0.133
5	C	-0.054
6	O	-0.220
7	H	0.190
8	H	0.081
9	H	0.085
10	H	0.078
11	H	0.081
12	H	0.071
13	H	0.082

	x	y	z	Total
	-2.444	-0.405	0.785	2.598
CHELPG
AIM
ESP

	x	y	z
x	5.376	0.304	0.053
y	0.304	4.423	-0.002
z	0.053	-0.002	2.760

<r²>	150.877
(<r²>)^1/2	12.283

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

using model chemistry: B3LYP/STO-3G

States and conformations

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