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	hartrees
Energy at 0K	-285.057498
Energy at 298.15K	-285.066989
Nuclear repulsion energy	237.481662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3454	24.73
2	A	3155	3044	15.11
3	A	3144	3033	14.61
4	A	3102	2993	41.32
5	A	3087	2979	9.36
6	A	3071	2964	10.18
7	A	3026	2920	57.11
8	A	1785	1722	305.29
9	A	1582	1526	3.47
10	A	1550	1496	6.00
11	A	1524	1470	6.22
12	A	1450	1399	15.58
13	A	1385	1337	4.11
14	A	1365	1317	6.91
15	A	1335	1288	0.85
16	A	1286	1241	18.81
17	A	1235	1191	68.17
18	A	1228	1184	63.18
19	A	1210	1167	4.30
20	A	1117	1078	0.85
21	A	1062	1025	15.08
22	A	997	962	17.23
23	A	928	895	1.91
24	A	912	880	3.61
25	A	885	854	3.27
26	A	804	776	7.74
27	A	687	663	9.84
28	A	663	639	60.28
29	A	591	571	53.00
30	A	513	495	48.86
31	A	458	442	7.74
32	A	205	198	1.85
33	A	152	146	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.103	-0.030
C2	0.914	0.001	0.000
C3	-0.014	1.225	0.171
C4	-1.414	0.702	-0.221
C5	-1.349	-0.818	0.124
O6	2.145	-0.011	-0.069
H7	0.469	-2.040	-0.065
H8	0.018	1.531	1.224
H9	0.339	2.055	-0.443
H10	-2.228	1.204	0.304
H11	-1.559	0.816	-1.300
H12	-1.689	-1.002	1.153
H13	-1.952	-1.420	-0.561

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3794	2.3387	2.3546	1.4717	2.3303	1.0133	2.9182	3.1940	3.2850	2.8283	2.1360	2.1308
C2	1.3794		1.5456	2.4412	2.4098	1.2331	2.0901	2.1547	2.1783	3.3783	2.9100	3.0181	3.2479
C3	2.3387	1.5456		1.5456	2.4416	2.4990	3.3095	1.0970	1.0908	2.2187	2.1721	2.9548	3.3602
C4	2.3546	2.4412	1.5456		1.5602	3.6328	3.3300	2.1974	2.2255	1.0915	1.0940	2.2059	2.2150
C5	1.4717	2.4098	2.4416	1.5602		3.5913	2.1988	2.9325	3.3801	2.2124	2.1776	1.0985	1.0936
O6	2.3303	1.2331	2.4990	3.6328	3.5913		2.6321	2.9280	2.7690	4.5541	3.9896	4.1442	4.3608
H7	1.0133	2.0901	3.3095	3.3300	2.1988	2.6321		3.8240	4.1144	4.2353	3.7140	2.6868	2.5484
H8	2.9182	2.1547	1.0970	2.1974	2.9325	2.9280	3.8240		1.7769	2.4495	3.0607	3.0558	3.9724
H9	3.1940	2.1783	1.0908	2.2255	3.3801	2.7690	4.1144	1.7769		2.8060	2.4226	4.0004	4.1636
H10	3.2850	3.3783	2.2187	1.0915	2.2124	4.5541	4.2353	2.4495	2.8060		1.7806	2.4243	2.7765
H11	2.8283	2.9100	2.1721	1.0940	2.1776	3.9896	3.7140	3.0607	2.4226	1.7806		3.0553	2.3871
H12	2.1360	3.0181	2.9548	2.2059	1.0985	4.1442	2.6868	3.0558	4.0004	2.4243	3.0553		1.7836
H13	2.1308	3.2479	3.3602	2.2150	1.0936	4.3608	2.5484	3.9724	4.1636	2.7765	2.3871	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.038	N1	C2	O6	126.156
N1	C5	C4	101.862	N1	C5	H12	111.593
N1	C5	H13	111.476	C2	N1	C5	115.351
C2	N1	H7	120.982	C2	C3	C4	104.321
C2	C3	H8	108.046	C2	C3	H9	110.238
C3	C2	O6	127.792	C3	C4	C5	103.652
C3	C4	H10	113.446	C3	C4	H11	109.560
C4	C3	H8	111.377	C4	C3	H9	114.045
C4	C5	H12	110.940	C4	C5	H13	111.961
C5	N1	H7	123.401	C5	C4	H10	111.886
C5	C4	H11	108.997	H8	C3	H9	108.615
H10	C4	H11	109.127	H12	C5	H13	108.913

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

using model chemistry: B3LYP/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	ESP
1	N	-0.678	-0.661
2	C	0.654	0.418
3	C	-0.473	-0.582
4	C	-0.400	0.299
5	C	-0.182	0.033
6	O	-0.506	0.536
7	H	0.315	-0.017
8	H	0.224	-0.167
9	H	0.225	0.065
10	H	0.201	0.057
11	H	0.213	-0.088
12	H	0.200	0.024
13	H	0.207	0.084

	x	y	z	Total
	-3.733	-0.750	0.266	3.817
CHELPG
AIM
ESP	-1.469	0.421	0.678	1.672

	x	y	z
x	8.496	-0.204	0.374
y	-0.204	6.487	0.131
z	0.374	0.131	5.137

<r²>	146.515
(<r²>)^1/2	12.104

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

using model chemistry: B3LYP/3-21G

States and conformations

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