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	hartrees
Energy at 0K	-285.137645
Energy at 298.15K	-285.146996
Nuclear repulsion energy	240.378235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3498	38.19
2	A	3079	3044	6.01
3	A	3069	3035	10.35
4	A	3024	2990	27.53
5	A	3005	2972	12.33
6	A	2991	2958	6.47
7	A	2932	2899	57.48
8	A	1790	1769	477.21
9	A	1448	1432	11.91
10	A	1416	1400	36.68
11	A	1395	1380	18.06
12	A	1373	1358	16.14
13	A	1314	1299	11.77
14	A	1278	1264	24.41
15	A	1252	1238	37.92
16	A	1210	1196	16.12
17	A	1191	1177	1.18
18	A	1165	1152	3.78
19	A	1128	1115	4.06
20	A	1066	1054	11.15
21	A	1032	1021	1.80
22	A	989	978	12.01
23	A	930	919	0.52
24	A	888	878	3.70
25	A	872	862	0.38
26	A	798	789	5.01
27	A	681	673	7.19
28	A	624	617	21.88
29	A	555	549	38.86
30	A	478	473	50.04
31	A	456	451	8.46
32	A	200	197	2.60
33	A	150	148	0.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.077	-1.088	-0.069
C2	0.894	0.003	-0.007
C3	-0.009	1.208	0.148
C4	-1.394	0.688	-0.201
C5	-1.319	-0.801	0.135
O6	2.114	-0.016	-0.047
H7	0.481	-2.024	-0.041
H8	0.066	1.539	1.205
H9	0.351	2.040	-0.481
H10	-2.214	1.195	0.338
H11	-1.576	0.808	-1.286
H12	-1.625	-0.994	1.188
H13	-1.963	-1.417	-0.522

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3642	2.3076	2.3099	1.4397	2.3019	1.0202	2.9193	3.1671	3.2601	2.7946	2.1184	2.1155
C2	1.3642		1.5138	2.3963	2.3588	1.2208	2.0690	2.1243	2.1612	3.3469	2.8961	2.9612	3.2317
C3	2.3076	1.5138		1.5197	2.3983	2.4584	3.2745	1.1100	1.1037	2.2132	2.1614	2.9226	3.3399
C4	2.3099	2.3963	1.5197		1.5286	3.5814	3.3014	2.1978	2.2253	1.1044	1.1071	2.1936	2.2040
C5	1.4397	2.3588	2.3983	1.5286		3.5264	2.1835	2.9220	3.3529	2.1974	2.1624	1.1137	1.1070
O6	2.3019	1.2208	2.4584	3.5814	3.5264		2.5883	2.8598	2.7432	4.5110	3.9790	4.0577	4.3372
H7	1.0202	2.0690	3.2745	3.3014	2.1835	2.5883		3.7974	4.0903	4.2160	3.7155	2.6478	2.5642
H8	2.9193	2.1243	1.1100	2.1978	2.9220	2.8598	3.7974		1.7817	2.4635	3.0716	3.0455	3.9792
H9	3.1671	2.1612	1.1037	2.2253	3.3529	2.7432	4.0903	1.7817		2.8221	2.4249	3.9872	4.1602
H10	3.2601	3.3469	2.2132	1.1044	2.1974	4.5110	4.2160	2.4635	2.8221		1.7871	2.4213	2.7614
H11	2.7946	2.8961	2.1614	1.1071	2.1624	3.9790	3.7155	3.0716	2.4249	1.7871		3.0614	2.3841
H12	2.1184	2.9612	2.9226	2.1936	1.1137	4.0577	2.6478	3.0455	3.9872	2.4213	3.0614		1.7939
H13	2.1155	3.2317	3.3399	2.2040	1.1070	4.3372	2.5642	3.9792	4.1602	2.7614	2.3841	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.488	N1	C2	O6	125.776
N1	C5	C4	102.154	N1	C5	H12	111.491
N1	C5	H13	111.678	C2	N1	C5	114.519
C2	N1	H7	119.689	C2	C3	C4	104.363
C2	C3	H8	107.113	C2	C3	H9	110.333
C3	C2	O6	127.726	C3	C4	C5	103.770
C3	C4	H10	114.068	C3	C4	H11	109.742
C4	C3	H8	112.462	C4	C3	H9	115.119
C4	C5	H12	111.266	C4	C5	H13	112.511
C5	N1	H7	124.269	C5	C4	H10	112.138
C5	C4	H11	109.209	H8	C3	H9	107.190
H10	C4	H11	107.819	H12	C5	H13	107.760

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

using model chemistry: LSDA/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	0.070
2	C	0.130
3	C	0.597
4	C	0.699
5	C	0.988
6	O	-0.463
7	H	-0.178
8	H	-0.237
9	H	-0.246
10	H	-0.260
11	H	-0.380
12	H	-0.393
13	H	-0.325

	x	y	z	Total
	-4.174	-0.662	0.325	4.239
CHELPG
AIM
ESP

	x	y	z
x	10.656	0.394	-0.112
y	0.394	9.390	0.078
z	-0.112	0.078	7.139

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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