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	hartrees
Energy at 0K	-284.757917
Energy at 298.15K	-284.767481
HF Energy	-284.757917
Nuclear repulsion energy	238.536319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3494	34.40
2	A	3183	3066	9.32
3	A	3171	3054	12.47
4	A	3126	3012	33.22
5	A	3108	2994	10.06
6	A	3091	2978	7.80
7	A	3047	2935	52.99
8	A	1819	1752	320.80
9	A	1577	1519	2.55
10	A	1542	1486	9.03
11	A	1515	1460	8.41
12	A	1460	1407	22.37
13	A	1391	1339	5.39
14	A	1372	1322	5.50
15	A	1338	1289	1.89
16	A	1296	1248	36.08
17	A	1258	1212	103.49
18	A	1235	1190	8.80
19	A	1215	1171	5.05
20	A	1122	1081	2.19
21	A	1085	1045	13.84
22	A	1015	978	19.17
23	A	938	903	1.25
24	A	927	893	3.08
25	A	904	871	3.78
26	A	820	790	8.80
27	A	698	672	21.04
28	A	674	649	62.84
29	A	599	577	55.07
30	A	519	500	42.22
31	A	464	447	8.28
32	A	213	206	1.67
33	A	157	152	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.097	-0.066
C2	0.913	-0.001	-0.013
C3	-0.010	1.219	0.148
C4	-1.416	0.698	-0.197
C5	-1.339	-0.815	0.132
O6	2.139	-0.011	-0.043
H7	0.471	-2.032	-0.030
H8	0.052	1.558	1.191
H9	0.330	2.033	-0.495
H10	-2.213	1.196	0.360
H11	-1.602	0.826	-1.268
H12	-1.656	-1.007	1.168
H13	-1.969	-1.409	-0.539

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3763	2.3284	2.3421	1.4634	2.3261	1.0124	2.9379	3.1696	3.2728	2.8252	2.1339	2.1284
C2	1.3763		1.5384	2.4384	2.3996	1.2266	2.0787	2.1496	2.1702	3.3681	2.9298	3.0010	3.2503
C3	2.3284	1.5384		1.5390	2.4306	2.4834	3.2914	1.0980	1.0917	2.2137	2.1669	2.9506	3.3493
C4	2.3421	2.4384	1.5390		1.5500	3.6283	3.3222	2.1955	2.2186	1.0924	1.0949	2.1965	2.2047
C5	1.4634	2.3996	2.4306	1.5500		3.5749	2.1869	2.9480	3.3608	2.2044	2.1727	1.1001	1.0947
O6	2.3261	1.2266	2.4834	3.6283	3.5749		2.6213	2.8878	2.7665	4.5344	4.0245	4.1065	4.3678
H7	1.0124	2.0787	3.2914	3.3222	2.1869	2.6213		3.8151	4.0940	4.2156	3.7407	2.6472	2.5685
H8	2.9379	2.1496	1.0980	2.1955	2.9480	2.8878	3.8151		1.7735	2.4397	3.0523	3.0819	3.9848
H9	3.1696	2.1702	1.0917	2.2186	3.3608	2.7665	4.0940	1.7735		2.8111	2.4059	3.9942	4.1396
H10	3.2728	3.3681	2.2137	1.0924	2.2044	4.5344	4.2156	2.4397	2.8111		1.7779	2.4113	2.7662
H11	2.8252	2.9298	2.1669	1.0949	2.1727	4.0245	3.7407	3.0523	2.4059	1.7779		3.0486	2.3790
H12	2.1339	3.0010	2.9506	2.1965	1.1001	4.1065	2.6472	3.0819	3.9942	2.4113	3.0486		1.7810
H13	2.1284	3.2503	3.3493	2.2047	1.0947	4.3678	2.5685	3.9848	4.1396	2.7662	2.3790	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.909	N1	C2	O6	126.573
N1	C5	C4	101.977	N1	C5	H12	111.914
N1	C5	H13	111.812	C2	N1	C5	115.310
C2	N1	H7	120.204	C2	C3	C4	104.819
C2	C3	H8	108.086	C2	C3	H9	110.048
C3	C2	O6	127.476	C3	C4	C5	103.789
C3	C4	H10	113.459	C3	C4	H11	109.557
C4	C3	H8	111.636	C4	C3	H9	113.909
C4	C5	H12	110.816	C4	C5	H13	111.791
C5	N1	H7	123.049	C5	C4	H10	111.903
C5	C4	H11	109.258	H8	C3	H9	108.180
H10	C4	H11	108.743	H12	C5	H13	108.479

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

using model chemistry: HSEh1PBE/3-21G

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	-0.716
2	C	0.678
3	C	-0.535
4	C	-0.458
5	C	-0.226
6	O	-0.517
7	H	0.337
8	H	0.253
9	H	0.254
10	H	0.229
11	H	0.241
12	H	0.226
13	H	0.233

	x	y	z	Total
	-3.810	-0.754	0.282	3.894
CHELPG
AIM
ESP

	x	y	z
x	7.870	0.457	-0.162
y	0.457	6.710	0.075
z	-0.162	0.075	4.906

<r²>	146.788
(<r²>)^1/2	12.116

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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