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	hartrees
Energy at 0K	-285.112863
Energy at 298.15K	-285.122222
Nuclear repulsion energy	240.572768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3503	35.65
2	A	3088	3030	5.57
3	A	3077	3020	11.04
4	A	3024	2967	34.23
5	A	3012	2956	8.14
6	A	2998	2942	7.30
7	A	2931	2876	58.32
8	A	1845	1810	376.59
9	A	1477	1449	5.63
10	A	1440	1413	20.11
11	A	1413	1387	26.28
12	A	1402	1376	28.60
13	A	1328	1303	11.86
14	A	1298	1274	21.94
15	A	1266	1242	40.89
16	A	1226	1203	22.32
17	A	1206	1184	2.40
18	A	1178	1156	4.36
19	A	1143	1121	4.11
20	A	1075	1055	10.82
21	A	1046	1027	1.70
22	A	998	979	11.66
23	A	931	913	0.47
24	A	893	876	2.30
25	A	882	866	1.17
26	A	804	789	6.90
27	A	684	671	9.85
28	A	627	616	28.30
29	A	558	547	45.86
30	A	483	474	50.42
31	A	456	447	8.64
32	A	208	204	3.33
33	A	153	150	0.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.076	-1.086	-0.068
C2	0.897	0.004	-0.007
C3	-0.014	1.207	0.157
C4	-1.391	0.686	-0.211
C5	-1.317	-0.800	0.139
O6	2.114	-0.015	-0.051
H7	0.480	-2.021	-0.036
H8	0.045	1.520	1.217
H9	0.346	2.050	-0.451
H10	-2.221	1.195	0.301
H11	-1.549	0.793	-1.298
H12	-1.624	-0.980	1.191
H13	-1.967	-1.417	-0.506

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3663	2.3062	2.3047	1.4369	2.3030	1.0185	2.9057	3.1715	3.2583	2.7724	2.1180	2.1151
C2	1.3663		1.5178	2.3957	2.3601	1.2181	2.0675	2.1264	2.1650	3.3520	2.8762	2.9597	3.2357
C3	2.3062	1.5178		1.5176	2.3933	2.4625	3.2711	1.1064	1.1000	2.2120	2.1558	2.9060	3.3379
C4	2.3047	2.3957	1.5176		1.5285	3.5776	3.2947	2.1900	2.2216	1.1008	1.1035	2.1901	2.2005
C5	1.4369	2.3601	2.3933	1.5285		3.5251	2.1794	2.8982	3.3525	2.1965	2.1577	1.1110	1.1041
O6	2.3030	1.2181	2.4625	3.5776	3.5251		2.5876	2.8711	2.7475	4.5146	3.9531	4.0558	4.3391
H7	1.0185	2.0675	3.2711	3.2947	2.1794	2.5876		3.7808	4.0943	4.2132	3.6913	2.6489	2.5633
H8	2.9057	2.1264	1.1064	2.1900	2.8982	2.8711	3.7808		1.7753	2.4657	3.0653	3.0059	3.9551
H9	3.1715	2.1650	1.1000	2.2216	3.3525	2.7475	4.0943	1.7753		2.8084	2.4277	3.9698	4.1686
H10	3.2583	3.3520	2.2120	1.1008	2.1965	4.5146	4.2132	2.4657	2.8084		1.7807	2.4247	2.7462
H11	2.7724	2.8762	2.1558	1.1035	2.1577	3.9531	3.6913	3.0653	2.4277	1.7807		3.0569	2.3844
H12	2.1180	2.9597	2.9060	2.1901	1.1110	4.0558	2.6489	3.0059	3.9698	2.4247	3.0569		1.7861
H13	2.1151	3.2357	3.3379	2.2005	1.1041	4.3391	2.5633	3.9551	4.1686	2.7462	2.3844	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.065	N1	C2	O6	125.926
N1	C5	C4	101.968	N1	C5	H12	111.824
N1	C5	H13	112.026	C2	N1	C5	114.662
C2	N1	H7	119.492	C2	C3	C4	104.231
C2	C3	H8	107.212	C2	C3	H9	110.574
C3	C2	O6	127.994	C3	C4	C5	103.571
C3	C4	H10	114.365	C3	C4	H11	109.661
C4	C3	H8	112.207	C4	C3	H9	115.219
C4	C5	H12	111.162	C4	C5	H13	112.421
C5	N1	H7	124.257	C5	C4	H10	112.296
C5	C4	H11	109.064	H8	C3	H9	107.152
H10	C4	H11	107.769	H12	C5	H13	107.483

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

using model chemistry: LSDA/6-31G**

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	-0.478
2	C	0.485
3	C	-0.351
4	C	-0.290
5	C	-0.127
6	O	-0.448
7	H	0.283
8	H	0.167
9	H	0.168
10	H	0.143
11	H	0.158
12	H	0.142
13	H	0.147

	x	y	z	Total
	-3.734	-0.744	0.334	3.822
CHELPG
AIM
ESP

	x	y	z
x	8.756	0.454	-0.128
y	0.454	7.622	0.062
z	-0.128	0.062	5.654

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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