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	hartrees
Energy at 0K	-286.582809
Energy at 298.15K	-286.592275
Nuclear repulsion energy	240.822279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3517	32.55
2	A	3146	3021	15.97
3	A	3133	3008	21.21
4	A	3094	2971	45.09
5	A	3076	2953	15.88
6	A	3066	2943	12.26
7	A	3010	2890	67.20
8	A	1846	1772	472.44
9	A	1532	1471	3.55
10	A	1493	1433	11.80
11	A	1463	1405	3.96
12	A	1452	1394	44.48
13	A	1371	1317	11.11
14	A	1340	1286	14.17
15	A	1306	1254	41.29
16	A	1270	1219	56.58
17	A	1246	1197	10.94
18	A	1213	1164	1.67
19	A	1184	1137	4.51
20	A	1095	1051	10.95
21	A	1083	1039	6.24
22	A	1015	975	12.79
23	A	935	898	0.39
24	A	909	873	2.19
25	A	899	863	3.15
26	A	819	786	5.48
27	A	694	666	10.77
28	A	640	615	23.38
29	A	568	545	43.83
30	A	495	476	54.71
31	A	470	452	9.55
32	A	202	194	3.72
33	A	146	140	0.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	-1.088	-0.076
C2	0.900	0.001	-0.007
C3	-0.009	1.211	0.150
C4	-1.397	0.688	-0.205
C5	-1.320	-0.804	0.141
O6	2.108	-0.013	-0.045
H7	0.475	-2.013	-0.037
H8	0.054	1.533	1.194
H9	0.341	2.034	-0.469
H10	-2.207	1.192	0.321
H11	-1.570	0.799	-1.277
H12	-1.613	-0.988	1.182
H13	-1.956	-1.414	-0.502

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3646	2.3119	2.3145	1.4457	2.2949	1.0062	2.9123	3.1575	3.2544	2.7801	2.1126	2.1066
C2	1.3646		1.5218	2.4057	2.3659	1.2085	2.0589	2.1223	2.1583	3.3434	2.8892	2.9514	3.2256
C3	2.3119	1.5218		1.5245	2.4032	2.4532	3.2657	1.0938	1.0880	2.2037	2.1542	2.9107	3.3320
C4	2.3145	2.4057	1.5245		1.5336	3.5778	3.2910	2.1853	2.2137	1.0890	1.0913	2.1864	2.1951
C5	1.4457	2.3659	2.4032	1.5336		3.5228	2.1716	2.9078	3.3440	2.1916	2.1545	1.0970	1.0911
O6	2.2949	1.2085	2.4532	3.5778	3.5228		2.5826	2.8532	2.7366	4.4945	3.9622	4.0382	4.3231
H7	1.0062	2.0589	3.2657	3.2910	2.1716	2.5826		3.7770	4.0724	4.1946	3.6914	2.6265	2.5470
H8	2.9123	2.1223	1.0938	2.1853	2.9078	2.8532	3.7770		1.7601	2.4473	3.0462	3.0225	3.9494
H9	3.1575	2.1583	1.0880	2.2137	3.3440	2.7366	4.0724	1.7601		2.7968	2.4142	3.9595	4.1428
H10	3.2544	3.3434	2.2037	1.0890	2.1916	4.4945	4.1946	2.4473	2.7968		1.7643	2.4181	2.7441
H11	2.7801	2.8892	2.1542	1.0913	2.1545	3.9622	3.6914	3.0462	2.4142	1.7643		3.0398	2.3759
H12	2.1126	2.9514	2.9107	2.1864	1.0970	4.0382	2.6265	3.0225	3.9595	2.4181	3.0398		1.7703
H13	2.1066	3.2256	3.3320	2.1951	1.0911	4.3231	2.5470	3.9494	4.1428	2.7441	2.3759	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.320	N1	C2	O6	126.114
N1	C5	C4	101.908	N1	C5	H12	111.632
N1	C5	H13	111.522	C2	N1	C5	114.646
C2	N1	H7	119.793	C2	C3	C4	104.319
C2	C3	H8	107.334	C2	C3	H9	110.478
C3	C2	O6	127.557	C3	C4	C5	103.598
C3	C4	H10	113.920	C3	C4	H11	109.765
C4	C3	H8	112.100	C4	C3	H9	114.822
C4	C5	H12	111.349	C4	C5	H13	112.418
C5	N1	H7	123.678	C5	C4	H10	112.258
C5	C4	H11	109.163	H8	C3	H9	107.553
H10	C4	H11	108.030	H12	C5	H13	108.006

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

using model chemistry: B1B95/6-311G**

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	-0.428
2	C	0.372
3	C	-0.337
4	C	-0.295
5	C	-0.070
6	O	-0.360
7	H	0.234
8	H	0.159
9	H	0.160
10	H	0.140
11	H	0.152
12	H	0.136
13	H	0.138

	x	y	z	Total
	-3.885	-0.680	0.356	3.960
CHELPG
AIM
ESP

	x	y	z
x	8.839	0.402	-0.085
y	0.402	7.822	0.044
z	-0.085	0.044	5.855

<r²>	144.593
(<r²>)^1/2	12.025

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

using model chemistry: B1B95/6-311G**

States and conformations

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