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	hartrees
Energy at 0K	-51.290514
Energy at 298.15K	-51.300273
Nuclear repulsion energy	129.101217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3525	51.90
2	A	3338	3009	64.27
3	A	3316	2989	69.21
4	A	3297	2972	46.10
5	A	3261	2940	22.54
6	A	3253	2932	52.06
7	A	3231	2912	95.56
8	A	1834	1653	582.76
9	A	1679	1513	2.70
10	A	1646	1484	9.64
11	A	1621	1461	9.82
12	A	1582	1426	38.92
13	A	1512	1363	11.47
14	A	1477	1331	13.29
15	A	1448	1305	22.95
16	A	1414	1275	171.16
17	A	1358	1224	9.91
18	A	1338	1206	1.49
19	A	1298	1170	7.93
20	A	1211	1092	2.15
21	A	1172	1056	14.44
22	A	1082	976	22.57
23	A	998	900	4.23
24	A	985	888	4.58
25	A	951	857	4.44
26	A	891	803	7.06
27	A	734	662	10.15
28	A	709	639	116.88
29	A	646	582	86.32
30	A	557	502	37.48
31	A	492	444	18.55
32	A	201	181	1.53
33	A	150	135	1.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.109	-1.108	-0.038
C2	0.921	-0.005	-0.000
C3	0.027	1.230	0.139
C4	-1.397	0.708	-0.185
C5	-1.326	-0.819	0.113
O6	2.159	-0.019	-0.056
H7	0.494	-2.029	-0.073
H8	0.110	1.598	1.159
H9	0.369	2.016	-0.525
H10	-2.169	1.199	0.399
H11	-1.622	0.867	-1.237
H12	-1.666	-1.049	1.123
H13	-1.916	-1.404	-0.587

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3707	2.3460	2.3639	1.4719	2.3218	0.9983	2.9598	3.1728	3.2719	2.8873	2.1217	2.1183
C2	1.3707		1.5306	2.4323	2.3931	1.2392	2.0698	2.1386	2.1600	3.3406	2.9598	3.0076	3.2169
C3	2.3460	1.5306		1.5507	2.4553	2.4782	3.2984	1.0884	1.0841	2.2118	2.1786	3.0045	3.3520
C4	2.3639	2.4323	1.5507		1.5574	3.6318	3.3283	2.2069	2.2232	1.0860	1.0875	2.2068	2.2115
C5	1.4719	2.3931	2.4553	1.5574		3.5800	2.1934	3.0000	3.3640	2.2057	2.1799	1.0897	1.0860
O6	2.3218	1.2392	2.4782	3.6318	3.5800		2.6103	2.8797	2.7509	4.5193	4.0596	4.1332	4.3363
H7	0.9983	2.0698	3.2984	3.3283	2.1934	2.6103		3.8500	4.0721	4.2112	3.7707	2.6560	2.5416
H8	2.9598	2.1386	1.0884	2.2069	3.0000	2.8797	3.8500		1.7543	2.4351	3.0463	3.1881	4.0205
H9	3.1728	2.1600	1.0841	2.2232	3.3640	2.7509	4.0721	1.7543		2.8213	2.4069	4.0309	4.1131
H10	3.2719	3.3406	2.2118	1.0860	2.2057	4.5193	4.2112	2.4351	2.8213		1.7571	2.4146	2.7952
H11	2.8873	2.9598	2.1786	1.0875	2.1799	4.0596	3.7707	3.0463	2.4069	1.7571		3.0397	2.3800
H12	2.1217	3.0076	3.0045	2.2068	1.0897	4.1332	2.6560	3.1881	4.0309	2.4146	3.0397		1.7635
H13	2.1183	3.2169	3.3520	2.2115	1.0860	4.3363	2.5416	4.0205	4.1131	2.7952	2.3800	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.796	N1	C2	O6	125.570
N1	C5	C4	102.549	N1	C5	H12	110.966
N1	C5	H13	110.917	C2	N1	C5	114.627
C2	N1	H7	120.985	C2	C3	C4	104.252
C2	C3	H8	108.308	C2	C3	H9	110.231
C3	C2	O6	126.631	C3	C4	C5	104.367
C3	C4	H10	112.855	C3	C4	H11	110.098
C4	C3	H8	112.304	C4	C3	H9	113.907
C4	C5	H12	111.736	C4	C5	H13	112.340
C5	N1	H7	124.107	C5	C4	H10	111.874
C5	C4	H11	109.735	H8	C3	H9	107.703
H10	C4	H11	107.885	H12	C5	H13	108.301

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

using model chemistry: HF/CEP-31G

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	-0.397
2	C	-0.113
3	C	-0.101
4	C	-0.170
5	C	-0.121
6	O	-0.267
7	H	0.385
8	H	0.129
9	H	0.154
10	H	0.131
11	H	0.108
12	H	0.121
13	H	0.142

	x	y	z	Total
	-5.286	-0.390	0.358	5.312
CHELPG
AIM
ESP

	x	y	z
x	8.269	-0.193	0.619
y	-0.193	6.540	0.010
z	0.619	0.010	5.420

<r²>	117.241
(<r²>)^1/2	10.828

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

using model chemistry: HF/CEP-31G

States and conformations

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