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	hartrees
Energy at 0K	-286.558568
Energy at 298.15K	-286.567783
Nuclear repulsion energy	236.698463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3502	20.88
2	A	3047	3041	22.72
3	A	3035	3029	18.42
4	A	3000	2994	47.75
5	A	2986	2981	14.08
6	A	2976	2971	15.20
7	A	2922	2917	70.25
8	A	1696	1693	459.65
9	A	1481	1479	2.86
10	A	1448	1445	6.19
11	A	1420	1417	3.09
12	A	1386	1384	24.17
13	A	1306	1303	6.74
14	A	1280	1278	8.13
15	A	1242	1240	14.84
16	A	1211	1208	64.07
17	A	1191	1189	36.93
18	A	1159	1157	0.81
19	A	1141	1139	3.13
20	A	1050	1048	0.65
21	A	1029	1027	14.65
22	A	965	963	11.53
23	A	886	885	0.95
24	A	875	873	1.03
25	A	852	850	5.85
26	A	781	779	3.64
27	A	669	667	4.17
28	A	610	609	14.95
29	A	548	547	33.53
30	A	470	469	60.77
31	A	447	446	9.35
32	A	170	170	3.74
33	A	133	132	0.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.106	-0.077
C2	0.914	0.003	-0.007
C3	-0.006	1.236	0.127
C4	-1.431	0.701	-0.174
C5	-1.342	-0.827	0.127
O6	2.148	-0.013	-0.035
H7	0.489	-2.042	-0.029
H8	0.090	1.617	1.162
H9	0.329	2.036	-0.553
H10	-2.218	1.189	0.426
H11	-1.675	0.853	-1.241
H12	-1.652	-1.056	1.168
H13	-1.965	-1.430	-0.557

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3849	2.3525	2.3632	1.4711	2.3320	1.0189	2.9915	3.1871	3.2917	2.8813	2.1400	2.1335
C2	1.3849		1.5441	2.4529	2.4077	1.2340	2.0887	2.1561	2.1847	3.3766	2.9917	3.0145	3.2633
C3	2.3525	1.5441		1.5515	2.4574	2.4953	3.3182	1.1071	1.1022	2.2320	2.1917	3.0072	3.3785
C4	2.3632	2.4529	1.5515		1.5603	3.6525	3.3514	2.2224	2.2413	1.1030	1.1045	2.2223	2.2308
C5	1.4711	2.4077	2.4574	1.5603		3.5870	2.2027	3.0159	3.3840	2.2180	2.1917	1.1103	1.1049
O6	2.3320	1.2340	2.4953	3.6525	3.5870		2.6201	2.8851	2.7886	4.5514	4.1014	4.1197	4.3815
H7	1.0189	2.0887	3.3182	3.3514	2.2027	2.6201		3.8683	4.1142	4.2390	3.8117	2.6439	2.5836
H8	2.9915	2.1561	1.1071	2.2224	3.0159	2.8851	3.8683		1.7811	2.4599	3.0780	3.1905	4.0580
H9	3.1871	2.1847	1.1022	2.2413	3.3840	2.7886	4.1142	1.7811		2.8569	2.4272	4.0553	4.1570
H10	3.2917	3.3766	2.2320	1.1030	2.2180	4.5514	4.2390	2.4599	2.8569		1.7849	2.4308	2.8092
H11	2.8813	2.9917	2.1917	1.1045	2.1917	4.1014	3.8117	3.0780	2.4272	1.7849		3.0736	2.4010
H12	2.1400	3.0145	3.0072	2.2223	1.1103	4.1197	2.6439	3.1905	4.0553	2.4308	3.0736		1.7933
H13	2.1335	3.2633	3.3785	2.2308	1.1049	4.3815	2.5836	4.0580	4.1570	2.8092	2.4010	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.746	N1	C2	O6	125.760
N1	C5	C4	102.402	N1	C5	H12	111.228
N1	C5	H13	111.039	C2	N1	C5	114.894
C2	N1	H7	119.893	C2	C3	C4	104.820
C2	C3	H8	107.694	C2	C3	H9	110.172
C3	C2	O6	127.490	C3	C4	C5	104.316
C3	C4	H10	113.384	C3	C4	H11	110.073
C4	C3	H8	112.348	C4	C3	H9	114.189
C4	C5	H12	111.525	C4	C5	H13	112.529
C5	N1	H7	123.386	C5	C4	H10	111.629
C5	C4	H11	109.476	H8	C3	H9	107.445
H10	C4	H11	107.914	H12	C5	H13	108.105

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

using model chemistry: BLYP/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	0.016
2	C	0.260
3	C	0.989
4	C	1.080
5	C	1.398
6	O	-0.538
7	H	-0.281
8	H	-0.418
9	H	-0.426
10	H	-0.450
11	H	-0.557
12	H	-0.569
13	H	-0.504

	x	y	z	Total
	-4.190	-0.618	0.316	4.247
CHELPG
AIM
ESP

	x	y	z
x	10.950	0.399	-0.087
y	0.399	9.628	0.068
z	-0.087	0.068	7.167

<r²>	150.059
(<r²>)^1/2	12.250

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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