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	hartrees
Energy at 0K	-286.745077
Energy at 298.15K	-286.754502
HF Energy	-286.745077
Nuclear repulsion energy	239.765549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3505	32.14
2	A	3114	3013	15.79
3	A	3102	3001	19.29
4	A	3069	2969	43.27
5	A	3053	2954	13.36
6	A	3044	2945	11.42
7	A	2994	2897	61.63
8	A	1781	1723	516.43
9	A	1539	1489	3.19
10	A	1504	1455	6.73
11	A	1473	1425	3.62
12	A	1447	1400	31.66
13	A	1370	1325	6.08
14	A	1336	1292	10.04
15	A	1304	1262	14.96
16	A	1270	1229	86.88
17	A	1246	1206	30.26
18	A	1213	1174	0.75
19	A	1190	1151	4.07
20	A	1096	1061	0.37
21	A	1072	1037	16.74
22	A	1001	968	11.31
23	A	919	889	1.19
24	A	908	878	1.62
25	A	886	857	5.77
26	A	813	787	4.47
27	A	694	671	5.25
28	A	638	618	18.56
29	A	570	552	35.52
30	A	487	471	61.20
31	A	468	453	12.60
32	A	185	179	3.69
33	A	143	138	0.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	-1.095	-0.077
C2	0.906	-0.000	-0.007
C3	-0.006	1.220	0.136
C4	-1.413	0.693	-0.184
C5	-1.325	-0.815	0.131
O6	2.116	-0.010	-0.039
H7	0.483	-2.019	-0.024
H8	0.076	1.572	1.167
H9	0.331	2.026	-0.512
H10	-2.202	1.184	0.380
H11	-1.627	0.827	-1.245
H12	-1.627	-1.023	1.163
H13	-1.952	-1.414	-0.529

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3681	2.3263	2.3361	1.4546	2.3007	1.0066	2.9420	3.1601	3.2624	2.8279	2.1165	2.1130
C2	1.3681		1.5297	2.4260	2.3784	1.2112	2.0625	2.1302	2.1656	3.3481	2.9375	2.9711	3.2302
C3	2.3263	1.5297		1.5360	2.4249	2.4592	3.2794	1.0924	1.0871	2.2101	2.1651	2.9518	3.3417
C4	2.3361	2.4260	1.5360		1.5429	3.6012	3.3124	2.1938	2.2187	1.0879	1.0899	2.1922	2.2021
C5	1.4546	2.3784	2.4249	1.5429		3.5379	2.1774	2.9545	3.3501	2.1971	2.1632	1.0951	1.0898
O6	2.3007	1.2112	2.4592	3.6012	3.5379		2.5890	2.8496	2.7492	4.5001	4.0208	4.0595	4.3311
H7	1.0066	2.0625	3.2794	3.3124	2.1774	2.5890		3.8047	4.0769	4.1989	3.7470	2.6173	2.5586
H8	2.9420	2.1302	1.0924	2.1938	2.9545	2.8496	3.8047		1.7575	2.4407	3.0443	3.1033	3.9875
H9	3.1601	2.1656	1.0871	2.2187	3.3501	2.7492	4.0769	1.7575		2.8141	2.4097	3.9914	4.1283
H10	3.2624	3.3481	2.2101	1.0879	2.1971	4.5001	4.1989	2.4407	2.8141		1.7602	2.4114	2.7641
H11	2.8279	2.9375	2.1651	1.0899	2.1632	4.0208	3.7470	3.0443	2.4097	1.7602		3.0363	2.3751
H12	2.1165	2.9711	2.9518	2.1922	1.0951	4.0595	2.6173	3.1033	3.9914	2.4114	3.0363		1.7665
H13	2.1130	3.2302	3.3417	2.2021	1.0898	4.3311	2.5586	3.9875	4.1283	2.7641	2.3751	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.657	N1	C2	O6	126.138
N1	C5	C4	102.363	N1	C5	H12	111.442
N1	C5	H13	111.480	C2	N1	C5	114.794
C2	N1	H7	119.807	C2	C3	C4	104.620
C2	C3	H8	107.494	C2	C3	H9	110.561
C3	C2	O6	127.200	C3	C4	C5	103.922
C3	C4	H10	113.679	C3	C4	H11	109.919
C4	C3	H8	112.058	C4	C3	H9	114.437
C4	C5	H12	111.273	C4	C5	H13	112.392
C5	N1	H7	123.401	C5	C4	H10	112.105
C5	C4	H11	109.291	H8	C3	H9	107.482
H10	C4	H11	107.853	H12	C5	H13	107.902

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.038
2	C	0.248
3	C	-0.126
4	C	-0.295
5	C	-0.248
6	O	-0.690
7	H	0.037
8	H	0.134
9	H	0.153
10	H	0.208
11	H	0.148
12	H	0.178
13	H	0.215

	x	y	z	Total
	-4.214	-0.605	0.336	4.271
CHELPG
AIM
ESP

	x	y	z
x	10.191	0.369	-0.070
y	0.369	8.961	0.053
z	-0.070	0.053	6.823

<r²>	146.457
(<r²>)^1/2	12.102

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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