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	hartrees
Energy at 0K	-286.564900
Energy at 298.15K	-286.574374
HF Energy	-286.564900
Nuclear repulsion energy	239.757188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3524	41.03
2	A	3173	3023	12.26
3	A	3156	3007	20.21
4	A	3120	2972	35.38
5	A	3098	2951	19.43
6	A	3093	2946	13.45
7	A	3039	2895	64.41
8	A	1842	1754	560.70
9	A	1552	1479	2.96
10	A	1516	1445	12.17
11	A	1479	1409	24.53
12	A	1472	1403	32.77
13	A	1391	1325	8.90
14	A	1363	1298	19.85
15	A	1327	1264	51.74
16	A	1290	1229	60.19
17	A	1264	1204	3.86
18	A	1229	1171	1.81
19	A	1201	1144	5.20
20	A	1109	1056	9.40
21	A	1098	1046	9.10
22	A	1021	972	11.26
23	A	937	892	0.57
24	A	927	883	1.23
25	A	903	860	4.49
26	A	829	789	4.70
27	A	702	669	6.50
28	A	643	613	19.83
29	A	568	541	46.68
30	A	486	463	66.13
31	A	472	449	15.94
32	A	199	190	5.10
33	A	140	133	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	-1.095	-0.081
C2	0.898	0.004	0.002
C3	-0.012	1.221	0.140
C4	-1.409	0.688	-0.194
C5	-1.319	-0.815	0.137
O6	2.114	-0.008	-0.044
H7	0.491	-2.018	-0.029
H8	0.061	1.566	1.178
H9	0.331	2.033	-0.503
H10	-2.211	1.186	0.356
H11	-1.606	0.811	-1.263
H12	-1.604	-1.013	1.179
H13	-1.949	-1.426	-0.514

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3668	2.3285	2.3315	1.4518	2.2986	1.0084	2.9436	3.1655	3.2679	2.8107	2.1124	2.1098
C2	1.3668		1.5258	2.4143	2.3669	1.2174	2.0627	2.1270	2.1665	3.3444	2.9191	2.9466	3.2276
C3	2.3285	1.5258		1.5325	2.4194	2.4629	3.2822	1.0959	1.0912	2.2098	2.1635	2.9340	3.3452
C4	2.3315	2.4143	1.5325		1.5418	3.5949	3.3109	2.1940	2.2211	1.0920	1.0939	2.1953	2.2057
C5	1.4518	2.3669	2.4194	1.5418		3.5312	2.1797	2.9418	3.3532	2.2012	2.1645	1.0985	1.0932
O6	2.2986	1.2174	2.4629	3.5949	3.5312		2.5833	2.8617	2.7493	4.5046	4.0000	4.0416	4.3294
H7	1.0084	2.0627	3.2822	3.3109	2.1797	2.5833		3.8061	4.0819	4.2085	3.7311	2.6193	2.5574
H8	2.9436	2.1270	1.0959	2.1940	2.9418	2.8617	3.8061		1.7653	2.4453	3.0510	3.0699	3.9819
H9	3.1655	2.1665	1.0912	2.2211	3.3532	2.7493	4.0819	1.7653		2.8137	2.4140	3.9820	4.1436
H10	3.2679	3.3444	2.2098	1.0920	2.2012	4.5046	4.2085	2.4453	2.8137		1.7686	2.4250	2.7654
H11	2.8107	2.9191	2.1635	1.0939	2.1645	4.0000	3.7311	3.0510	2.4140	1.7686		3.0481	2.3837
H12	2.1124	2.9466	2.9340	2.1953	1.0985	4.0416	2.6193	3.0699	3.9820	2.4250	3.0481		1.7765
H13	2.1098	3.2276	3.3452	2.2057	1.0932	4.3294	2.5574	3.9819	4.1436	2.7654	2.3837	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.089	N1	C2	O6	125.516
N1	C5	C4	102.264	N1	C5	H12	111.094
N1	C5	H13	111.213	C2	N1	C5	114.195
C2	N1	H7	119.783	C2	C3	C4	104.266
C2	C3	H8	107.309	C2	C3	H9	110.662
C3	C2	O6	127.391	C3	C4	C5	103.807
C3	C4	H10	113.637	C3	C4	H11	109.797
C4	C3	H8	112.104	C4	C3	H9	114.634
C4	C5	H12	111.387	C4	C5	H13	112.553
C5	N1	H7	123.742	C5	C4	H10	112.263
C5	C4	H11	109.233	H8	C3	H9	107.642
H10	C4	H11	108.014	H12	C5	H13	108.296

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.388
2	C	0.271
3	C	-0.164
4	C	-0.315
5	C	-0.220
6	O	-0.543
7	H	0.324
8	H	0.190
9	H	0.190
10	H	0.165
11	H	0.176
12	H	0.156
13	H	0.158

	x	y	z	Total
	-4.398	-0.576	0.402	4.454
CHELPG
AIM
ESP

	x	y	z
x	9.475	0.441	-0.075
y	0.441	8.088	0.061
z	-0.075	0.061	6.336

<r²>	146.100
(<r²>)^1/2	12.087

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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