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	hartrees
Energy at 0K	-285.219120
Energy at 298.15K	-285.228502
Nuclear repulsion energy	241.420162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3505	37.95
2	A	3063	3030	4.52
3	A	3052	3019	11.05
4	A	3006	2973	30.22
5	A	2991	2958	10.13
6	A	2977	2945	6.30
7	A	2915	2883	54.78
8	A	1807	1788	431.04
9	A	1461	1445	7.66
10	A	1422	1407	22.46
11	A	1401	1386	25.26
12	A	1385	1370	18.32
13	A	1323	1309	10.31
14	A	1285	1271	17.52
15	A	1258	1244	54.52
16	A	1228	1215	20.71
17	A	1203	1190	1.82
18	A	1171	1159	4.07
19	A	1139	1127	4.33
20	A	1071	1059	11.30
21	A	1043	1032	2.40
22	A	994	984	12.70
23	A	929	919	0.57
24	A	890	881	3.70
25	A	878	868	0.77
26	A	801	792	6.15
27	A	685	677	7.74
28	A	629	622	22.73
29	A	558	552	37.58
30	A	481	476	47.26
31	A	459	454	8.29
32	A	204	202	2.41
33	A	151	149	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.077	-1.084	-0.068
C2	0.893	0.002	-0.007
C3	-0.011	1.203	0.151
C4	-1.388	0.685	-0.204
C5	-1.313	-0.798	0.137
O6	2.104	-0.014	-0.048
H7	0.479	-2.017	-0.039
H8	0.058	1.524	1.204
H9	0.347	2.037	-0.465
H10	-2.209	1.191	0.318
H11	-1.558	0.797	-1.285
H12	-1.619	-0.983	1.184
H13	-1.959	-1.409	-0.511

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3599	2.2991	2.3005	1.4342	2.2922	1.0163	2.9018	3.1571	3.2482	2.7736	2.1111	2.1086
C2	1.3599		1.5116	2.3890	2.3515	1.2119	2.0615	2.1169	2.1554	3.3381	2.8765	2.9500	3.2217
C3	2.2991	1.5116		1.5133	2.3875	2.4489	3.2626	1.1031	1.0965	2.2043	2.1498	2.9038	3.3251
C4	2.3005	2.3890	1.5133		1.5233	3.5648	3.2879	2.1858	2.2148	1.0972	1.1001	2.1825	2.1922
C5	1.4342	2.3515	2.3875	1.5233		3.5112	2.1745	2.9000	3.3397	2.1890	2.1509	1.1070	1.1001
O6	2.2922	1.2119	2.4489	3.5648	3.5112		2.5793	2.8502	2.7326	4.4935	3.9500	4.0400	4.3206
H7	1.0163	2.0615	3.2626	3.2879	2.1745	2.5793		3.7763	4.0779	4.2004	3.6906	2.6396	2.5560
H8	2.9018	2.1169	1.1031	2.1858	2.9000	2.8502	3.7763		1.7698	2.4564	3.0558	3.0160	3.9513
H9	3.1571	2.1554	1.0965	2.2148	3.3397	2.7326	4.0779	1.7698		2.8039	2.4167	3.9628	4.1465
H10	3.2482	3.3381	2.2043	1.0972	2.1890	4.4935	4.2004	2.4564	2.8039		1.7749	2.4135	2.7410
H11	2.7736	2.8765	2.1498	1.1001	2.1509	3.9500	3.6906	3.0558	2.4167	1.7749		3.0450	2.3723
H12	2.1111	2.9500	2.9038	2.1825	1.1070	4.0400	2.6396	3.0160	3.9628	2.4135	3.0450		1.7812
H13	2.1086	3.2217	3.3251	2.1922	1.1001	4.3206	2.5560	3.9513	4.1465	2.7410	2.3723	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.270	N1	C2	O6	125.962
N1	C5	C4	102.087	N1	C5	H12	111.711
N1	C5	H13	111.937	C2	N1	C5	114.591
C2	N1	H7	119.652	C2	C3	C4	104.330
C2	C3	H8	107.084	C2	C3	H9	110.458
C3	C2	O6	127.755	C3	C4	C5	103.670
C3	C4	H10	114.268	C3	C4	H11	109.679
C4	C3	H8	112.371	C4	C3	H9	115.194
C4	C5	H12	111.167	C4	C5	H13	112.358
C5	N1	H7	124.202	C5	C4	H10	112.282
C5	C4	H11	109.083	H8	C3	H9	107.144
H10	C4	H11	107.752	H12	C5	H13	107.613

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

using model chemistry: LSDA/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	-0.105
2	C	0.116
3	C	-0.243
4	C	-0.240
5	C	-0.127
6	O	-0.279
7	H	0.154
8	H	0.134
9	H	0.131
10	H	0.119
11	H	0.124
12	H	0.103
13	H	0.112

	x	y	z	Total
	-3.927	-0.721	0.312	4.005
CHELPG
AIM
ESP

	x	y	z
x	9.711	0.412	-0.097
y	0.412	8.653	0.039
z	-0.097	0.039	6.512

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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