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	hartrees
Energy at 0K	-286.418425
Energy at 298.15K	-286.411911
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3482	24.56
2	A	3137	3013	21.63
3	A	3126	3002	19.06
4	A	3089	2967	52.06
5	A	3075	2953	13.11
6	A	3063	2942	13.97
7	A	3011	2891	70.77
8	A	1837	1764	415.79
9	A	1564	1502	3.91
10	A	1527	1467	5.20
11	A	1500	1440	3.28
12	A	1462	1404	38.59
13	A	1383	1328	9.82
14	A	1353	1300	15.65
15	A	1319	1266	20.73
16	A	1277	1227	78.48
17	A	1254	1204	20.63
18	A	1222	1174	1.06
19	A	1198	1150	4.15
20	A	1105	1061	0.42
21	A	1085	1042	16.09
22	A	1010	970	10.49
23	A	926	889	0.80
24	A	916	879	1.98
25	A	892	857	3.67
26	A	818	786	5.65
27	A	695	668	7.83
28	A	637	612	23.61
29	A	569	547	44.14
30	A	491	471	67.76
31	A	465	446	11.25
32	A	190	183	4.88
33	A	140	134	1.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.096	-0.078
C2	0.908	0.003	-0.008
C3	-0.008	1.224	0.138
C4	-1.415	0.693	-0.188
C5	-1.327	-0.818	0.134
O6	2.125	-0.013	-0.040
H7	0.484	-2.023	-0.023
H8	0.070	1.579	1.174
H9	0.330	2.037	-0.510
H10	-2.212	1.186	0.374
H11	-1.626	0.825	-1.255
H12	-1.631	-1.027	1.171
H13	-1.957	-1.423	-0.528

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3736	2.3319	2.3373	1.4553	2.3098	1.0111	2.9529	3.1712	3.2697	2.8288	2.1236	2.1166
C2	1.3736		1.5341	2.4297	2.3850	1.2182	2.0692	2.1409	2.1733	3.3588	2.9410	2.9820	3.2415
C3	2.3319	1.5341		1.5383	2.4310	2.4729	3.2885	1.0977	1.0927	2.2168	2.1716	2.9607	3.3539
C4	2.3373	2.4297	1.5383		1.5474	3.6129	3.3185	2.2010	2.2250	1.0933	1.0952	2.2029	2.2109
C5	1.4553	2.3850	2.4310	1.5474		3.5495	2.1817	2.9627	3.3625	2.2039	2.1715	1.1009	1.0954
O6	2.3098	1.2182	2.4729	3.6129	3.5495		2.5948	2.8690	2.7651	4.5194	4.0310	4.0744	4.3463
H7	1.0111	2.0692	3.2885	3.3185	2.1817	2.5948		3.8180	4.0914	4.2107	3.7524	2.6254	2.5639
H8	2.9529	2.1409	1.0977	2.2010	2.9627	2.8690	3.8180		1.7646	2.4501	3.0567	3.1112	4.0018
H9	3.1712	2.1733	1.0927	2.2250	3.3625	2.7651	4.0914	1.7646		2.8225	2.4178	4.0065	4.1469
H10	3.2697	3.3588	2.2168	1.0933	2.2039	4.5194	4.2107	2.4501	2.8225		1.7686	2.4230	2.7726
H11	2.8288	2.9410	2.1716	1.0952	2.1715	4.0310	3.7524	3.0567	2.4178	1.7686		3.0519	2.3859
H12	2.1236	2.9820	2.9607	2.2029	1.1009	4.0744	2.6254	3.1112	4.0065	2.4230	3.0519		1.7746
H13	2.1166	3.2415	3.3539	2.2109	1.0954	4.3463	2.5639	4.0018	4.1469	2.7726	2.3859	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.506	N1	C2	O6	125.938
N1	C5	C4	102.183	N1	C5	H12	111.603
N1	C5	H13	111.377	C2	N1	C5	114.902
C2	N1	H7	119.618	C2	C3	C4	104.522
C2	C3	H8	107.716	C2	C3	H9	110.528
C3	C2	O6	127.549	C3	C4	C5	103.964
C3	C4	H10	113.710	C3	C4	H11	109.954
C4	C3	H8	112.144	C4	C3	H9	114.425
C4	C5	H12	111.456	C4	C5	H13	112.438
C5	N1	H7	123.397	C5	C4	H10	111.994
C5	C4	H11	109.320	H8	C3	H9	107.338
H10	C4	H11	107.830	H12	C5	H13	107.801

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

using model chemistry: G3B3

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	CHELPG	ESP
1	N	-0.585	-0.696	-0.672
2	C	0.589	0.420	0.422
3	C	-0.370	-0.615	-0.600
4	C	-0.294	0.322	0.341
5	C	-0.113	0.018	0.018
6	O	-0.508	0.620	0.533
7	H	0.326	-0.064	-0.032
8	H	0.171	-0.106	-0.173
9	H	0.175	0.033	0.057
10	H	0.150	0.026	0.049
11	H	0.159	0.024	-0.004
12	H	0.146	-0.024	-0.004
13	H	0.153	0.043	0.065

	x	y	z	Total
	-3.831	-0.662	0.360	3.904
CHELPG	-1.576	0.430	0.651	1.759
AIM
ESP	-1.570	0.456	0.651	1.759

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	144.088
(<r²>)^1/2	12.004

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

using model chemistry: G3B3

States and conformations

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