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	hartrees
Energy at 0K	-286.655653
Energy at 298.15K	-286.665050
Nuclear repulsion energy	238.878950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3511	34.24
2	A	3132	3020	16.12
3	A	3119	3007	21.20
4	A	3086	2976	42.07
5	A	3067	2957	18.62
6	A	3057	2948	13.17
7	A	3008	2901	66.69
8	A	1792	1728	531.01
9	A	1540	1485	3.30
10	A	1505	1451	7.90
11	A	1475	1422	3.82
12	A	1450	1398	39.50
13	A	1369	1320	8.21
14	A	1339	1291	15.07
15	A	1306	1260	26.77
16	A	1271	1226	84.41
17	A	1244	1200	15.01
18	A	1212	1168	1.05
19	A	1188	1145	4.17
20	A	1095	1055	0.57
21	A	1075	1037	16.90
22	A	1002	966	11.73
23	A	920	887	1.15
24	A	909	876	1.47
25	A	888	857	4.70
26	A	815	786	4.32
27	A	692	667	6.57
28	A	635	612	20.07
29	A	567	547	42.46
30	A	488	470	67.82
31	A	465	449	11.15
32	A	191	184	4.34
33	A	143	138	0.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.097	-0.076
C2	0.904	0.002	-0.007
C3	-0.006	1.224	0.136
C4	-1.416	0.695	-0.186
C5	-1.330	-0.817	0.132
O6	2.126	-0.012	-0.039
H7	0.487	-2.024	-0.030
H8	0.078	1.581	1.171
H9	0.334	2.031	-0.516
H10	-2.209	1.188	0.382
H11	-1.632	0.831	-1.250
H12	-1.631	-1.029	1.168
H13	-1.955	-1.421	-0.533

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3712	2.3333	2.3416	1.4589	2.3103	1.0106	2.9538	3.1692	3.2714	2.8375	2.1220	2.1174
C2	1.3712		1.5309	2.4274	2.3829	1.2229	2.0689	2.1357	2.1687	3.3534	2.9429	2.9778	3.2363
C3	2.3333	1.5309		1.5395	2.4329	2.4713	3.2902	1.0972	1.0921	2.2163	2.1723	2.9632	3.3531
C4	2.3416	2.4274	1.5395		1.5477	3.6147	3.3225	2.2034	2.2261	1.0928	1.0949	2.2025	2.2113
C5	1.4589	2.3829	2.4329	1.5477		3.5524	2.1868	2.9683	3.3617	2.2036	2.1721	1.0998	1.0944
O6	2.3103	1.2229	2.4713	3.6147	3.5524		2.5957	2.8628	2.7596	4.5176	4.0369	4.0751	4.3456
H7	1.0106	2.0689	3.2902	3.3225	2.1868	2.5957		3.8217	4.0877	4.2135	3.7588	2.6289	2.5648
H8	2.9538	2.1357	1.0972	2.2034	2.9683	2.8628	3.8217		1.7646	2.4505	3.0571	3.1192	4.0057
H9	3.1692	2.1687	1.0921	2.2261	3.3617	2.7596	4.0877	1.7646		2.8254	2.4170	4.0076	4.1422
H10	3.2714	3.3534	2.2163	1.0928	2.2036	4.5176	4.2135	2.4505	2.8254		1.7682	2.4218	2.7765
H11	2.8375	2.9429	2.1723	1.0949	2.1721	4.0369	3.7588	3.0571	2.4170	1.7682		3.0510	2.3856
H12	2.1220	2.9778	2.9632	2.2025	1.0998	4.0751	2.6289	3.1192	4.0076	2.4218	3.0510		1.7757
H13	2.1174	3.2363	3.3531	2.2113	1.0944	4.3456	2.5648	4.0057	4.1422	2.7765	2.3856	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.903	N1	C2	O6	125.802
N1	C5	C4	102.268	N1	C5	H12	111.282
N1	C5	H13	111.253	C2	N1	C5	114.669
C2	N1	H7	119.843	C2	C3	C4	104.484
C2	C3	H8	107.572	C2	C3	H9	110.424
C3	C2	O6	127.289	C3	C4	C5	104.012
C3	C4	H10	113.614	C3	C4	H11	109.949
C4	C3	H8	112.287	C4	C3	H9	114.464
C4	C5	H12	111.470	C4	C5	H13	112.507
C5	N1	H7	123.624	C5	C4	H10	111.982
C5	C4	H11	109.369	H8	C3	H9	107.421
H10	C4	H11	107.849	H12	C5	H13	108.051

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	N	-0.362	-0.749
2	C	0.266	0.449
3	C	-0.132	-0.682
4	C	-0.281	0.385
5	C	-0.196	0.019
6	O	-0.543	0.612
7	H	0.302	-0.033
8	H	0.173	-0.163
9	H	0.173	0.048
10	H	0.149	0.045
11	H	0.162	0.025
12	H	0.145	-0.017
13	H	0.144	0.059

	x	y	z	Total
	-4.370	-0.593	0.375	4.426
CHELPG
AIM
ESP	-1.896	0.614	0.710	2.116

	x	y	z
x	10.064	-0.232	0.381
y	-0.232	8.290	0.067
z	0.381	0.067	6.802

<r²>	144.845
(<r²>)^1/2	12.035

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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