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	hartrees
Energy at 0K	-284.794907
Energy at 298.15K	-284.804707
Nuclear repulsion energy	239.278828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3518	58.23
2	A	3328	2995	40.27
3	A	3311	2979	45.49
4	A	3292	2962	42.51
5	A	3250	2925	20.81
6	A	3244	2919	37.98
7	A	3225	2902	83.93
8	A	1857	1671	616.55
9	A	1688	1519	2.55
10	A	1658	1492	9.93
11	A	1631	1468	10.50
12	A	1590	1431	33.68
13	A	1519	1367	8.38
14	A	1482	1334	6.15
15	A	1452	1307	10.13
16	A	1418	1276	189.68
17	A	1368	1231	12.83
18	A	1343	1209	1.33
19	A	1308	1177	7.90
20	A	1224	1101	2.13
21	A	1177	1059	14.87
22	A	1087	978	24.74
23	A	1005	905	5.38
24	A	992	893	4.62
25	A	953	858	4.20
26	A	897	807	7.14
27	A	745	670	9.40
28	A	724	651	124.56
29	A	658	592	74.41
30	A	565	508	35.78
31	A	497	447	17.69
32	A	205	184	0.95
33	A	153	138	2.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.101	-0.033
C2	0.897	-0.004	0.002
C3	0.007	1.222	0.138
C4	-1.411	0.705	-0.180
C5	-1.341	-0.816	0.108
O6	2.124	-0.016	-0.055
H7	0.469	-2.019	-0.071
H8	0.091	1.591	1.154
H9	0.345	2.006	-0.521
H10	-2.177	1.192	0.407
H11	-1.641	0.869	-1.225
H12	-1.688	-1.050	1.109
H13	-1.924	-1.393	-0.595

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3631	2.3304	2.3522	1.4646	2.3074	0.9943	2.9417	3.1555	3.2531	2.8796	2.1120	2.1097
C2	1.3631		1.5206	2.4214	2.3829	1.2291	2.0608	2.1259	2.1489	3.3228	2.9509	3.0000	3.2003
C3	2.3304	1.5206		1.5428	2.4433	2.4599	3.2798	1.0835	1.0791	2.2005	2.1679	2.9961	3.3322
C4	2.3522	2.4214	1.5428		1.5494	3.6106	3.3118	2.1953	2.2121	1.0804	1.0821	2.1949	2.1993
C5	1.4646	2.3829	2.4433	1.5494		3.5605	2.1811	2.9890	3.3468	2.1952	2.1689	1.0842	1.0807
O6	2.3074	1.2291	2.4599	3.6106	3.5605		2.5985	2.8595	2.7331	4.4913	4.0412	4.1181	4.3103
H7	0.9943	2.0608	3.2798	3.3118	2.1811	2.5985		3.8303	4.0516	4.1881	3.7581	2.6425	2.5288
H8	2.9417	2.1259	1.0835	2.1953	2.9890	2.8595	3.8303		1.7443	2.4205	3.0294	3.1846	4.0025
H9	3.1555	2.1489	1.0791	2.2121	3.3468	2.7331	4.0516	1.7443		2.8076	2.3944	4.0162	4.0872
H10	3.2531	3.3228	2.2005	1.0804	2.1952	4.4913	4.1881	2.4205	2.8076		1.7471	2.4000	2.7839
H11	2.8796	2.9509	2.1679	1.0821	2.1689	4.0412	3.7581	3.0294	2.3944	1.7471		3.0213	2.3646
H12	2.1120	3.0000	2.9961	2.1949	1.0842	4.1181	2.6425	3.1846	4.0162	2.4000	3.0213		1.7537
H13	2.1097	3.2003	3.3322	2.1993	1.0807	4.3103	2.5288	4.0025	4.0872	2.7839	2.3646	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.704	N1	C2	O6	125.704
N1	C5	C4	102.563	N1	C5	H12	111.038
N1	C5	H13	111.076	C2	N1	C5	114.807
C2	N1	H7	121.098	C2	C3	C4	104.446
C2	C3	H8	108.274	C2	C3	H9	110.351
C3	C2	O6	126.589	C3	C4	C5	104.394
C3	C4	H10	112.855	C3	C4	H11	110.115
C4	C3	H8	112.231	C4	C3	H9	113.896
C4	C5	H12	111.685	C4	C5	H13	112.253
C5	N1	H7	123.883	C5	C4	H10	111.938
C5	C4	H11	109.737	H8	C3	H9	107.523
H10	C4	H11	107.782	H12	C5	H13	108.206

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

using model chemistry: HF/LANL2DZ

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	-0.635
2	C	0.436
3	C	-0.429
4	C	-0.351
5	C	-0.180
6	O	-0.436
7	H	0.388
8	H	0.214
9	H	0.227
10	H	0.193
11	H	0.196
12	H	0.182
13	H	0.195

	x	y	z	Total
	-5.146	-0.392	0.325	5.171
CHELPG
AIM
ESP

	x	y	z
x	8.239	-0.179	0.562
y	-0.179	6.463	0.043
z	0.562	0.043	5.360

<r²>	142.208
(<r²>)^1/2	11.925

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

using model chemistry: HF/LANL2DZ

States and conformations

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