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	hartrees
Energy at 0K	-286.450448
Energy at 298.15K	-286.459728
HF Energy	-286.450448
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3491	15.92
2	A	3086	3026	26.66
3	A	3075	3014	23.58
4	A	3033	2973	61.02
5	A	3019	2959	15.25
6	A	3007	2948	18.66
7	A	2948	2890	80.04
8	A	1791	1756	377.21
9	A	1531	1501	4.33
10	A	1496	1467	4.41
11	A	1469	1440	3.32
12	A	1424	1396	28.78
13	A	1350	1323	9.31
14	A	1324	1298	11.56
15	A	1285	1259	14.15
16	A	1244	1219	51.58
17	A	1223	1199	50.94
18	A	1192	1169	1.54
19	A	1173	1150	3.53
20	A	1080	1059	0.45
21	A	1061	1040	15.76
22	A	990	971	10.71
23	A	908	890	0.52
24	A	898	881	1.69
25	A	873	856	3.64
26	A	798	783	6.21
27	A	682	668	8.21
28	A	620	607	20.22
29	A	554	543	43.14
30	A	480	470	64.63
31	A	452	443	10.56
32	A	190	186	4.83
33	A	134	132	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	-1.098	-0.085
C2	0.911	0.004	-0.009
C3	-0.013	1.227	0.142
C4	-1.418	0.693	-0.194
C5	-1.330	-0.818	0.140
O6	2.135	-0.012	-0.038
H7	0.481	-2.028	-0.016
H8	0.058	1.572	1.185
H9	0.326	2.048	-0.501
H10	-2.225	1.189	0.360
H11	-1.617	0.815	-1.268
H12	-1.621	-1.017	1.188
H13	-1.968	-1.431	-0.512

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3804	2.3376	2.3393	1.4578	2.3218	1.0140	2.9571	3.1823	3.2792	2.8195	2.1287	2.1217
C2	1.3804		1.5398	2.4355	2.3913	1.2244	2.0770	2.1474	2.1821	3.3721	2.9385	2.9806	3.2562
C3	2.3376	1.5398		1.5396	2.4318	2.4860	3.2957	1.1017	1.0964	2.2225	2.1747	2.9515	3.3636
C4	2.3393	2.4355	1.5396		1.5499	3.6252	3.3228	2.2033	2.2292	1.0972	1.0991	2.2075	2.2173
C5	1.4578	2.3913	2.4318	1.5499		3.5614	2.1835	2.9551	3.3710	2.2083	2.1752	1.1056	1.0995
O6	2.3218	1.2244	2.4860	3.6252	3.5614		2.6075	2.8841	2.7803	4.5393	4.0341	4.0766	4.3673
H7	1.0140	2.0770	3.2957	3.3228	2.1835	2.6075		3.8188	4.1074	4.2202	3.7487	2.6252	2.5693
H8	2.9571	2.1474	1.1017	2.2033	2.9551	2.8841	3.8188		1.7723	2.4576	3.0659	3.0859	4.0011
H9	3.1823	2.1821	1.0964	2.2292	3.3710	2.7803	4.1074	1.7723		2.8255	2.4255	4.0040	4.1672
H10	3.2792	3.3721	2.2225	1.0972	2.2083	4.5393	4.2202	2.4576	2.8255		1.7776	2.4315	2.7733
H11	2.8195	2.9385	2.1747	1.0991	2.1752	4.0341	3.7487	3.0659	2.4255	1.7776		3.0635	2.3958
H12	2.1287	2.9806	2.9515	2.2075	1.1056	4.0766	2.6252	3.0859	4.0040	2.4315	3.0635		1.7838
H13	2.1217	3.2562	3.3636	2.2173	1.0995	4.3673	2.5693	4.0011	4.1672	2.7733	2.3958	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.346	N1	C2	O6	125.917
N1	C5	C4	102.131	N1	C5	H12	111.423
N1	C5	H13	111.441	C2	N1	C5	114.680
C2	N1	H7	119.617	C2	C3	C4	104.532
C2	C3	H8	107.607	C2	C3	H9	110.742
C3	C2	O6	127.737	C3	C4	C5	103.798
C3	C4	H10	113.958	C3	C4	H11	109.758
C4	C3	H8	111.854	C4	C3	H9	114.542
C4	C5	H12	111.343	C4	C5	H13	112.572
C5	N1	H7	123.402	C5	C4	H10	112.166
C5	C4	H11	109.094	H8	C3	H9	107.387
H10	C4	H11	107.962	H12	C5	H13	107.932

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

using model chemistry: B97D3/6-31G*

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	-0.569
2	C	0.570
3	C	-0.380
4	C	-0.303
5	C	-0.128
6	O	-0.493
7	H	0.324
8	H	0.174
9	H	0.178
10	H	0.155
11	H	0.164
12	H	0.150
13	H	0.158

	x	y	z	Total
	-3.741	-0.699	0.376	3.824
CHELPG
AIM
ESP

	x	y	z
x	8.730	0.447	-0.098
y	0.447	7.571	0.053
z	-0.098	0.053	5.536

<r²>	147.122
(<r²>)^1/2	12.129

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

using model chemistry: B97D3/6-31G*

States and conformations

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