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	hartrees
Energy at 0K	-284.975086
Energy at 298.15K	-284.984824
HF Energy	-284.975086
Nuclear repulsion energy	241.768795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3515	49.46
2	A	3270	2971	23.32
3	A	3252	2954	37.18
4	A	3231	2935	49.51
5	A	3200	2907	23.56
6	A	3195	2903	14.22
7	A	3157	2868	69.66
8	A	1958	1779	663.95
9	A	1667	1515	3.17
10	A	1628	1480	10.77
11	A	1593	1448	2.89
12	A	1588	1442	52.67
13	A	1502	1365	11.90
14	A	1466	1332	25.02
15	A	1437	1306	34.68
16	A	1381	1254	105.57
17	A	1352	1229	24.73
18	A	1325	1204	0.82
19	A	1291	1173	6.20
20	A	1194	1085	0.25
21	A	1157	1051	21.52
22	A	1068	971	11.71
23	A	983	893	2.98
24	A	979	889	4.32
25	A	951	864	5.52
26	A	881	800	5.33
27	A	746	678	10.35
28	A	692	629	24.25
29	A	607	552	46.37
30	A	522	475	54.87
31	A	506	460	46.02
32	A	204	186	5.97
33	A	147	134	1.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.094	-1.087	-0.080
C2	0.896	0.000	-0.007
C3	-0.003	1.215	0.138
C4	-1.403	0.687	-0.188
C5	-1.310	-0.813	0.135
O6	2.087	-0.008	-0.040
H7	0.490	-1.997	-0.024
H8	0.076	1.555	1.165
H9	0.334	2.017	-0.503
H10	-2.189	1.179	0.370
H11	-1.611	0.815	-1.243
H12	-1.602	-1.016	1.162
H13	-1.930	-1.414	-0.516

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3530	2.3148	2.3245	1.4472	2.2667	0.9932	2.9214	3.1423	3.2480	2.8074	2.1038	2.0968
C2	1.3530		1.5187	2.4066	2.3554	1.1917	2.0377	2.1133	2.1518	3.3237	2.9117	2.9395	3.2012
C3	2.3148	1.5187		1.5312	2.4122	2.4289	3.2535	1.0853	1.0804	2.1978	2.1567	2.9296	3.3247
C4	2.3245	2.4066	1.5312		1.5368	3.5623	3.2884	2.1848	2.2105	1.0813	1.0833	2.1822	2.1910
C5	1.4472	2.3554	2.4122	1.5368		3.4957	2.1605	2.9308	3.3342	2.1891	2.1541	1.0870	1.0820
O6	2.2667	1.1917	2.4289	3.5623	3.4957		2.5507	2.8181	2.7187	4.4565	3.9755	4.0089	4.2832
H7	0.9932	2.0377	3.2535	3.2884	2.1605	2.5507		3.7687	4.0453	4.1729	3.7158	2.5973	2.5375
H8	2.9214	2.1133	1.0853	2.1848	2.9308	2.8181	3.7687		1.7497	2.4297	3.0323	3.0705	3.9586
H9	3.1423	2.1518	1.0804	2.2105	3.3342	2.7187	4.0453	1.7497		2.7977	2.4032	3.9648	4.1111
H10	3.2480	3.3237	2.1978	1.0813	2.1891	4.4565	4.1729	2.4297	2.7977		1.7514	2.4059	2.7522
H11	2.8074	2.9117	2.1567	1.0833	2.1541	3.9755	3.7158	3.0323	2.4032	1.7514		3.0232	2.3668
H12	2.1038	2.9395	2.9296	2.1822	1.0870	4.0089	2.5973	3.0705	3.9648	2.4059	3.0232		1.7558
H13	2.0968	3.2012	3.3247	2.1910	1.0820	4.2832	2.5375	3.9586	4.1111	2.7522	2.3668	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.290	N1	C2	O6	125.820
N1	C5	C4	102.295	N1	C5	H12	111.443
N1	C5	H13	111.184	C2	N1	C5	114.486
C2	N1	H7	119.792	C2	C3	C4	104.198
C2	C3	H8	107.324	C2	C3	H9	110.640
C3	C2	O6	126.887	C3	C4	C5	103.675
C3	C4	H10	113.425	C3	C4	H11	109.969
C4	C3	H8	112.109	C4	C3	H9	114.551
C4	C5	H12	111.394	C4	C5	H13	112.419
C5	N1	H7	123.506	C5	C4	H10	112.300
C5	C4	H11	109.383	H8	C3	H9	107.790
H10	C4	H11	108.015	H12	C5	H13	108.096

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

using model chemistry: HF/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	-0.277
2	C	0.212
3	C	-0.091
4	C	-0.195
5	C	-0.089
6	O	-0.444
7	H	0.247
8	H	0.115
9	H	0.124
10	H	0.103
11	H	0.108
12	H	0.089
13	H	0.098

	x	y	z	Total
	-4.461	-0.453	0.434	4.505
CHELPG
AIM
ESP

	x	y	z
x	8.540	0.360	-0.057
y	0.360	7.362	0.017
z	-0.057	0.017	5.905

<r²>	144.241
(<r²>)^1/2	12.010

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

using model chemistry: HF/TZVP

States and conformations

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