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	hartrees
Energy at 0K	-286.606909
Energy at 298.15K	-286.616369
Nuclear repulsion energy	239.977990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3516	34.79
2	A	3163	3031	15.29
3	A	3151	3019	17.04
4	A	3113	2983	37.47
5	A	3091	2962	16.75
6	A	3083	2955	11.44
7	A	3031	2905	65.93
8	A	1818	1742	519.94
9	A	1527	1463	3.90
10	A	1489	1427	15.36
11	A	1461	1400	17.57
12	A	1452	1391	30.04
13	A	1368	1311	10.85
14	A	1338	1282	22.41
15	A	1307	1253	47.55
16	A	1266	1213	41.68
17	A	1245	1193	3.51
18	A	1213	1162	1.29
19	A	1183	1133	4.13
20	A	1098	1052	12.69
21	A	1084	1039	2.37
22	A	1016	974	11.25
23	A	940	901	0.38
24	A	910	872	1.53
25	A	902	865	4.12
26	A	822	788	4.33
27	A	699	669	6.62
28	A	640	614	18.37
29	A	569	546	38.62
30	A	492	471	62.02
31	A	471	451	10.71
32	A	191	183	4.02
33	A	144	138	0.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.092	-0.079
C2	0.899	0.002	-0.008
C3	-0.007	1.217	0.136
C4	-1.407	0.691	-0.186
C5	-1.321	-0.811	0.133
O6	2.115	-0.013	-0.038
H7	0.482	-2.017	-0.027
H8	0.079	1.569	1.174
H9	0.336	2.027	-0.515
H10	-2.202	1.186	0.381
H11	-1.620	0.824	-1.253
H12	-1.621	-1.020	1.173
H13	-1.952	-1.416	-0.529

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3661	2.3210	2.3268	1.4490	2.2999	1.0083	2.9403	3.1593	3.2599	2.8211	2.1168	2.1108
C2	1.3661		1.5223	2.4133	2.3689	1.2165	2.0619	2.1261	2.1618	3.3421	2.9284	2.9650	3.2271
C3	2.3210	1.5223		1.5303	2.4173	2.4589	3.2751	1.0990	1.0938	2.2096	2.1652	2.9476	3.3411
C4	2.3268	2.4133	1.5303		1.5379	3.5948	3.3056	2.1972	2.2210	1.0947	1.0967	2.1951	2.2034
C5	1.4490	2.3689	2.4173	1.5379		3.5320	2.1755	2.9507	3.3500	2.1964	2.1649	1.1021	1.0966
O6	2.2999	1.2165	2.4589	3.5948	3.5320		2.5849	2.8487	2.7484	4.5003	4.0165	4.0549	4.3304
H7	1.0083	2.0619	3.2751	3.3056	2.1755	2.5849		3.8026	4.0759	4.1987	3.7414	2.6191	2.5572
H8	2.9403	2.1261	1.0990	2.1972	2.9507	2.8487	3.8026		1.7684	2.4456	3.0549	3.0970	3.9918
H9	3.1593	2.1618	1.0938	2.2210	3.3500	2.7484	4.0759	1.7684		2.8205	2.4125	3.9955	4.1344
H10	3.2599	3.3421	2.2096	1.0947	2.1964	4.5003	4.1987	2.4456	2.8205		1.7718	2.4142	2.7676
H11	2.8211	2.9284	2.1652	1.0967	2.1649	4.0165	3.7414	3.0549	2.4125	1.7718		3.0475	2.3782
H12	2.1168	2.9650	2.9476	2.1951	1.1021	4.0549	2.6191	3.0970	3.9955	2.4142	3.0475		1.7784
H13	2.1108	3.2271	3.3411	2.2034	1.0966	4.3304	2.5572	3.9918	4.1344	2.7676	2.3782	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.820	N1	C2	O6	125.783
N1	C5	C4	102.298	N1	C5	H12	111.426
N1	C5	H13	111.280	C2	N1	C5	114.570
C2	N1	H7	119.791	C2	C3	C4	104.481
C2	C3	H8	107.306	C2	C3	H9	110.380
C3	C2	O6	127.392	C3	C4	C5	103.972
C3	C4	H10	113.615	C3	C4	H11	109.921
C4	C3	H8	112.330	C4	C3	H9	114.617
C4	C5	H12	111.436	C4	C5	H13	112.438
C5	N1	H7	123.582	C5	C4	H10	111.990
C5	C4	H11	109.372	H8	C3	H9	107.502
H10	C4	H11	107.903	H12	C5	H13	107.964

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

using model chemistry: mPW1PW91/aug-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	-0.208
2	C	0.465
3	C	0.395
4	C	0.512
5	C	0.972
6	O	-0.633
7	H	-0.187
8	H	-0.138
9	H	-0.158
10	H	-0.177
11	H	-0.284
12	H	-0.306
13	H	-0.253

	x	y	z	Total
	-4.220	-0.600	0.355	4.277
CHELPG
AIM
ESP

	x	y	z
x	10.079	0.371	-0.071
y	0.371	8.801	0.053
z	-0.071	0.053	6.739

<r²>	145.883
(<r²>)^1/2	12.078

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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