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	hartrees
Energy at 0K	-285.111769
Energy at 298.15K	-285.121131
Nuclear repulsion energy	240.471188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3497	35.24
2	A	3075	3041	4.61
3	A	3064	3030	11.69
4	A	3011	2978	33.85
5	A	2996	2963	9.75
6	A	2983	2950	7.63
7	A	2909	2877	62.29
8	A	1835	1815	386.13
9	A	1439	1423	15.87
10	A	1410	1395	41.93
11	A	1385	1370	13.76
12	A	1358	1343	12.22
13	A	1317	1303	12.14
14	A	1283	1269	23.88
15	A	1253	1239	37.71
16	A	1208	1195	16.31
17	A	1190	1177	1.58
18	A	1169	1156	4.23
19	A	1125	1112	4.11
20	A	1065	1054	10.79
21	A	1032	1021	1.58
22	A	990	979	11.32
23	A	933	923	0.65
24	A	889	880	2.63
25	A	872	862	0.52
26	A	799	790	6.21
27	A	682	674	9.13
28	A	625	619	20.52
29	A	551	545	37.45
30	A	481	476	47.49
31	A	458	453	8.19
32	A	212	210	2.94
33	A	152	150	1.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.075	-1.086	-0.075
C2	0.897	0.005	-0.008
C3	-0.016	1.207	0.159
C4	-1.389	0.684	-0.217
C5	-1.315	-0.798	0.145
O6	2.113	-0.014	-0.050
H7	0.482	-2.024	-0.032
H8	0.040	1.511	1.229
H9	0.349	2.061	-0.442
H10	-2.231	1.199	0.285
H11	-1.537	0.781	-1.313
H12	-1.614	-0.969	1.209
H13	-1.977	-1.424	-0.490

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3674	2.3066	2.3017	1.4362	2.3025	1.0227	2.9063	3.1803	3.2670	2.7602	2.1242	2.1206
C2	1.3674		1.5182	2.3937	2.3574	1.2172	2.0708	2.1287	2.1714	3.3610	2.8685	2.9545	3.2450
C3	2.3066	1.5182		1.5169	2.3886	2.4630	3.2740	1.1135	1.1066	2.2190	2.1595	2.8961	3.3446
C4	2.3017	2.3937	1.5169		1.5270	3.5750	3.2962	2.1950	2.2294	1.1074	1.1106	2.1939	2.2050
C5	1.4362	2.3574	2.3886	1.5270		3.5213	2.1817	2.8885	3.3594	2.2021	2.1603	1.1182	1.1104
O6	2.3025	1.2172	2.4630	3.5750	3.5213		2.5882	2.8737	2.7515	4.5230	3.9433	4.0475	4.3480
H7	1.0227	2.0708	3.2740	3.2962	2.1817	2.5882		3.7788	4.1072	4.2247	3.6852	2.6535	2.5716
H8	2.9063	2.1287	1.1135	2.1950	2.8885	2.8737	3.7788		1.7858	2.4796	3.0796	2.9811	3.9544
H9	3.1803	2.1714	1.1066	2.2294	3.3594	2.7515	4.1072	1.7858		2.8160	2.4406	3.9695	4.1901
H10	3.2670	3.3610	2.2190	1.1074	2.2021	4.5230	4.2247	2.4796	2.8160		1.7920	2.4365	2.7472
H11	2.7602	2.8685	2.1595	1.1106	2.1603	3.9433	3.6852	3.0796	2.4406	1.7920		3.0702	2.3940
H12	2.1242	2.9545	2.8961	2.1939	1.1182	4.0475	2.6535	2.9811	3.9695	2.4365	3.0702		1.7955
H13	2.1206	3.2450	3.3446	2.2050	1.1104	4.3480	2.5716	3.9544	4.1901	2.7472	2.3940	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.020	N1	C2	O6	125.867
N1	C5	C4	101.885	N1	C5	H12	111.923
N1	C5	H13	112.123	C2	N1	C5	114.437
C2	N1	H7	119.389	C2	C3	C4	104.126
C2	C3	H8	106.966	C2	C3	H9	110.663
C3	C2	O6	128.098	C3	C4	C5	103.387
C3	C4	H10	114.556	C3	C4	H11	109.575
C4	C3	H8	112.213	C4	C3	H9	115.484
C4	C5	H12	111.131	C4	C5	H13	112.492
C5	N1	H7	124.206	C5	C4	H10	112.444
C5	C4	H11	108.953	H8	C3	H9	107.107
H10	C4	H11	107.789	H12	C5	H13	107.342

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

using model chemistry: LSDA/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	-0.105
2	C	0.018
3	C	-0.119
4	C	-0.122
5	C	-0.025
6	O	-0.201
7	H	0.116
8	H	0.089
9	H	0.080
10	H	0.060
11	H	0.075
12	H	0.065
13	H	0.068

	x	y	z	Total
	-3.594	-0.790	0.319	3.694
CHELPG
AIM
ESP

	x	y	z
x	8.963	0.431	-0.117
y	0.431	8.005	0.037
z	-0.117	0.037	5.919

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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