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	hartrees
Energy at 0K	-284.920610
Energy at 298.15K	-284.930351
Nuclear repulsion energy	241.137328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3519	46.74
2	A	3275	2983	24.53
3	A	3257	2966	36.46
4	A	3236	2947	47.40
5	A	3203	2916	21.91
6	A	3198	2912	18.83
7	A	3159	2877	72.66
8	A	1942	1768	649.17
9	A	1648	1501	3.09
10	A	1610	1466	16.25
11	A	1580	1438	38.89
12	A	1574	1433	18.73
13	A	1486	1353	11.86
14	A	1456	1326	33.81
15	A	1427	1300	44.49
16	A	1368	1246	77.16
17	A	1341	1221	10.37
18	A	1313	1195	0.43
19	A	1278	1164	6.07
20	A	1182	1076	0.15
21	A	1155	1052	19.00
22	A	1065	970	11.38
23	A	983	896	2.63
24	A	972	885	2.52
25	A	953	868	5.55
26	A	881	802	5.28
27	A	744	678	10.97
28	A	690	628	23.09
29	A	608	554	45.42
30	A	524	477	69.82
31	A	504	459	21.85
32	A	205	187	5.82
33	A	149	136	1.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.091	-1.090	-0.094
C2	0.897	0.000	-0.010
C3	-0.002	1.217	0.133
C4	-1.407	0.688	-0.185
C5	-1.313	-0.812	0.141
O6	2.095	-0.010	-0.032
H7	0.490	-2.000	-0.018
H8	0.083	1.561	1.165
H9	0.336	2.020	-0.515
H10	-2.194	1.183	0.378
H11	-1.620	0.815	-1.246
H12	-1.592	-1.012	1.179
H13	-1.946	-1.419	-0.502

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3581	2.3200	2.3269	1.4506	2.2769	0.9962	2.9345	3.1481	3.2577	2.8077	2.1115	2.1036
C2	1.3581		1.5195	2.4103	2.3589	1.1982	2.0409	2.1162	2.1560	3.3320	2.9194	2.9381	3.2150
C3	2.3200	1.5195		1.5343	2.4154	2.4348	3.2577	1.0912	1.0861	2.2057	2.1635	2.9311	3.3361
C4	2.3269	2.4103	1.5343		1.5379	3.5735	3.2941	2.1922	2.2186	1.0874	1.0893	2.1880	2.1978
C5	1.4506	2.3589	2.4154	1.5379		3.5049	2.1651	2.9371	3.3423	2.1937	2.1596	1.0931	1.0878
O6	2.2769	1.1982	2.4348	3.5735	3.5049		2.5563	2.8186	2.7284	4.4702	3.9938	4.0077	4.3049
H7	0.9962	2.0409	3.2577	3.2941	2.1651	2.5563		3.7739	4.0534	4.1824	3.7257	2.5965	2.5508
H8	2.9345	2.1162	1.0912	2.1922	2.9371	2.8186	3.7739		1.7600	2.4388	3.0449	3.0705	3.9719
H9	3.1481	2.1560	1.0861	2.2186	3.3423	2.7284	4.0534	1.7600		2.8110	2.4115	3.9729	4.1275
H10	3.2577	3.3320	2.2057	1.0874	2.1937	4.4702	4.1824	2.4388	2.8110		1.7619	2.4133	2.7581
H11	2.8077	2.9194	2.1635	1.0893	2.1596	3.9938	3.7257	3.0449	2.4115	1.7619		3.0364	2.3765
H12	2.1115	2.9381	2.9311	2.1880	1.0931	4.0077	2.5965	3.0705	3.9729	2.4133	3.0364		1.7655
H13	2.1036	3.2150	3.3361	2.1978	1.0878	4.3049	2.5508	3.9719	4.1275	2.7581	2.3765	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.331	N1	C2	O6	125.812
N1	C5	C4	102.226	N1	C5	H12	111.444
N1	C5	H13	111.126	C2	N1	C5	114.210
C2	N1	H7	119.410	C2	C3	C4	104.238
C2	C3	H8	107.167	C2	C3	H9	110.575
C3	C2	O6	126.852	C3	C4	C5	103.663
C3	C4	H10	113.467	C3	C4	H11	109.943
C4	C3	H8	112.122	C4	C3	H9	114.619
C4	C5	H12	111.410	C4	C5	H13	112.522
C5	N1	H7	123.391	C5	C4	H10	112.215
C5	C4	H11	109.388	H8	C3	H9	107.870
H10	C4	H11	108.084	H12	C5	H13	108.101

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.440
2	C	0.678
3	C	0.179
4	C	0.305
5	C	0.932
6	O	-0.786
7	H	-0.179
8	H	-0.026
9	H	-0.048
10	H	-0.073
11	H	-0.168
12	H	-0.207
13	H	-0.166

	x	y	z	Total
	-4.443	-0.470	0.440	4.489
CHELPG
AIM
ESP

<r²>	142.997
(<r²>)^1/2	11.958

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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