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	hartrees
Energy at 0K	-284.925403
Energy at 298.15K	-284.934979
HF Energy	-284.925403
Nuclear repulsion energy	238.120746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3441	45.75
2	A	3217	3047	12.26
3	A	3167	3000	4.16
4	A	3152	2986	22.37
5	A	3117	2953	9.84
6	A	3115	2950	4.80
7	A	3041	2880	39.87
8	A	1831	1734	343.31
9	A	1584	1500	2.44
10	A	1551	1469	7.86
11	A	1520	1440	8.30
12	A	1464	1386	29.81
13	A	1399	1325	5.94
14	A	1373	1300	7.40
15	A	1346	1275	0.85
16	A	1295	1227	49.06
17	A	1267	1200	97.25
18	A	1243	1177	5.86
19	A	1217	1153	10.38
20	A	1127	1067	1.91
21	A	1086	1029	16.32
22	A	1015	961	17.09
23	A	938	889	2.52
24	A	926	877	3.54
25	A	903	855	3.73
26	A	823	779	8.69
27	A	700	663	31.01
28	A	677	641	64.36
29	A	602	570	57.81
30	A	520	493	37.11
31	A	468	443	9.35
32	A	218	206	1.72
33	A	163	154	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	-1.102	-0.028
C2	0.909	-0.001	0.001
C3	-0.013	1.221	0.183
C4	-1.404	0.701	-0.236
C5	-1.347	-0.812	0.130
O6	2.136	-0.010	-0.074
H7	0.466	-2.040	-0.070
H8	0.004	1.503	1.242
H9	0.349	2.059	-0.413
H10	-2.226	1.212	0.265
H11	-1.519	0.801	-1.319
H12	-1.679	-0.977	1.162
H13	-1.954	-1.419	-0.544

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3759	2.3343	2.3472	1.4696	2.3238	1.0134	2.8994	3.1948	3.2839	2.8033	2.1322	2.1276
C2	1.3759		1.5409	2.4286	2.4010	1.2291	2.0884	2.1491	2.1738	3.3724	2.8781	3.0003	3.2422
C3	2.3343	1.5409		1.5429	2.4319	2.4898	3.3055	1.0964	1.0898	2.2154	2.1682	2.9271	3.3569
C4	2.3472	2.4286	1.5429		1.5573	3.6142	3.3220	2.1933	2.2245	1.0905	1.0935	2.2015	2.2121
C5	1.4696	2.4010	2.4319	1.5573		3.5798	2.1990	2.9020	3.3780	2.2110	2.1742	1.0972	1.0921
O6	2.3238	1.2291	2.4898	3.6142	3.5798		2.6284	2.9270	2.7546	4.5433	3.9458	4.1256	4.3518
H7	1.0134	2.0884	3.3055	3.3220	2.1990	2.6284		3.8066	4.1146	4.2355	3.6836	2.6930	2.5433
H8	2.8994	2.1491	1.0964	2.1933	2.9020	2.9270	3.8066		1.7793	2.4528	3.0615	2.9988	3.9457
H9	3.1948	2.1738	1.0898	2.2245	3.3780	2.7546	4.1146	1.7793		2.7948	2.4283	3.9765	4.1738
H10	3.2839	3.3724	2.2154	1.0905	2.2110	4.5433	4.2355	2.4528	2.7948		1.7824	2.4286	2.7665
H11	2.8033	2.8781	2.1682	1.0935	2.1742	3.9458	3.6836	3.0615	2.4283	1.7824		3.0563	2.3908
H12	2.1322	3.0003	2.9271	2.2015	1.0972	4.1256	2.6930	2.9988	3.9765	2.4286	3.0563		1.7844
H13	2.1276	3.2422	3.3569	2.2121	1.0921	4.3518	2.5433	3.9457	4.1738	2.7665	2.3908	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.174	N1	C2	O6	126.163
N1	C5	C4	101.656	N1	C5	H12	111.511
N1	C5	H13	111.454	C2	N1	C5	115.046
C2	N1	H7	121.112	C2	C3	C4	103.913
C2	C3	H8	107.965	C2	C3	H9	110.262
C3	C2	O6	127.647	C3	C4	C5	103.340
C3	C4	H10	113.433	C3	C4	H11	109.473
C4	C3	H8	111.277	C4	C3	H9	114.229
C4	C5	H12	110.875	C4	C5	H13	112.029
C5	N1	H7	123.608	C5	C4	H10	112.034
C5	C4	H11	108.957	H8	C3	H9	108.950
H10	C4	H11	109.398	H12	C5	H13	109.185

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

using model chemistry: M06-2X/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	-0.725
2	C	0.666
3	C	-0.496
4	C	-0.424
5	C	-0.191
6	O	-0.515
7	H	0.334
8	H	0.238
9	H	0.241
10	H	0.215
11	H	0.226
12	H	0.212
13	H	0.220

	x	y	z	Total
	-3.895	-0.679	0.296	3.965
CHELPG
AIM
ESP

	x	y	z
x	7.814	0.448	-0.160
y	0.448	6.620	0.074
z	-0.160	0.074	4.849

<r²>	147.376
(<r²>)^1/2	12.140

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

using model chemistry: M06-2X/3-21G*

States and conformations

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