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	hartrees
Energy at 0K	-286.736373
Energy at 298.15K	-286.745802
HF Energy	-286.736373
Nuclear repulsion energy	239.543276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3501	33.15
2	A	3122	3014	16.71
3	A	3109	3001	20.47
4	A	3076	2969	44.27
5	A	3060	2954	14.99
6	A	3050	2945	11.71
7	A	3000	2896	63.88
8	A	1791	1729	498.61
9	A	1542	1488	2.89
10	A	1506	1454	7.60
11	A	1477	1426	3.96
12	A	1448	1398	31.16
13	A	1373	1326	7.40
14	A	1340	1294	9.19
15	A	1307	1262	12.64
16	A	1271	1227	88.93
17	A	1246	1203	36.02
18	A	1215	1173	0.91
19	A	1192	1151	3.92
20	A	1098	1060	0.54
21	A	1073	1035	16.99
22	A	1003	968	12.27
23	A	920	888	0.97
24	A	910	879	1.97
25	A	887	856	5.37
26	A	813	785	4.94
27	A	695	671	5.97
28	A	639	616	19.86
29	A	570	550	39.43
30	A	488	471	65.89
31	A	470	454	13.25
32	A	190	184	4.08
33	A	143	138	0.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.095	-0.076
C2	0.907	-0.000	-0.009
C3	-0.006	1.221	0.137
C4	-1.414	0.694	-0.186
C5	-1.326	-0.815	0.132
O6	2.118	-0.010	-0.039
H7	0.483	-2.022	-0.024
H8	0.074	1.571	1.170
H9	0.332	2.029	-0.509
H10	-2.205	1.186	0.377
H11	-1.626	0.827	-1.248
H12	-1.628	-1.022	1.165
H13	-1.954	-1.416	-0.528

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3695	2.3280	2.3381	1.4561	2.3032	1.0083	2.9435	3.1635	3.2664	2.8294	2.1193	2.1155
C2	1.3695		1.5318	2.4287	2.3813	1.2120	2.0654	2.1336	2.1676	3.3531	2.9386	2.9749	3.2341
C3	2.3280	1.5318		1.5373	2.4265	2.4618	3.2831	1.0937	1.0885	2.2124	2.1671	2.9528	3.3450
C4	2.3381	2.4287	1.5373		1.5445	3.6045	3.3159	2.1961	2.2209	1.0893	1.0913	2.1946	2.2043
C5	1.4561	2.3813	2.4265	1.5445		3.5417	2.1799	2.9553	3.3536	2.1998	2.1661	1.0966	1.0913
O6	2.3032	1.2120	2.4618	3.6045	3.5417		2.5929	2.8535	2.7513	4.5055	4.0224	4.0639	4.3361
H7	1.0083	2.0654	3.2831	3.3159	2.1799	2.5929		3.8081	4.0820	4.2045	3.7496	2.6214	2.5611
H8	2.9435	2.1336	1.0937	2.1961	2.9553	2.8535	3.8081		1.7598	2.4439	3.0480	3.1021	3.9901
H9	3.1635	2.1676	1.0885	2.2209	3.3536	2.7513	4.0820	1.7598		2.8163	2.4122	3.9942	4.1338
H10	3.2664	3.3531	2.2124	1.0893	2.1998	4.5055	4.2045	2.4439	2.8163		1.7626	2.4147	2.7666
H11	2.8294	2.9386	2.1671	1.0913	2.1661	4.0224	3.7496	3.0480	2.4122	1.7626		3.0407	2.3786
H12	2.1193	2.9749	2.9528	2.1946	1.0966	4.0639	2.6214	3.1021	3.9942	2.4147	3.0407		1.7693
H13	2.1155	3.2341	3.3450	2.2043	1.0913	4.3361	2.5611	3.9901	4.1338	2.7666	2.3786	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.589	N1	C2	O6	126.199
N1	C5	C4	102.337	N1	C5	H12	111.460
N1	C5	H13	111.486	C2	N1	C5	114.831
C2	N1	H7	119.835	C2	C3	C4	104.622
C2	C3	H8	107.542	C2	C3	H9	110.493
C3	C2	O6	127.204	C3	C4	C5	103.878
C3	C4	H10	113.675	C3	C4	H11	109.903
C4	C3	H8	112.066	C4	C3	H9	114.434
C4	C5	H12	111.261	C4	C5	H13	112.369
C5	N1	H7	123.367	C5	C4	H10	112.120
C5	C4	H11	109.328	H8	C3	H9	107.497
H10	C4	H11	107.864	H12	C5	H13	107.935

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

using model chemistry: B3LYP/TZVP

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	-0.244
2	C	0.150
3	C	-0.219
4	C	-0.265
5	C	-0.172
6	O	-0.337
7	H	0.242
8	H	0.146
9	H	0.152
10	H	0.136
11	H	0.145
12	H	0.131
13	H	0.135

	x	y	z	Total
	-4.209	-0.616	0.346	4.268
CHELPG
AIM
ESP

	x	y	z
x	9.496	0.441	-0.078
y	0.441	8.263	0.036
z	-0.078	0.036	6.308

<r²>	146.609
(<r²>)^1/2	12.108

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

using model chemistry: B3LYP/TZVP

States and conformations

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