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	hartrees
Energy at 0K	-284.957681
Energy at 298.15K	-284.967208
Nuclear repulsion energy	238.035211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3472	31.57
2	A	3168	3045	11.41
3	A	3156	3033	12.91
4	A	3112	2991	35.87
5	A	3095	2975	9.97
6	A	3079	2960	8.77
7	A	3033	2916	55.08
8	A	1800	1730	313.66
9	A	1573	1512	2.58
10	A	1540	1480	8.33
11	A	1513	1454	7.83
12	A	1452	1396	19.14
13	A	1384	1330	4.79
14	A	1366	1313	5.71
15	A	1332	1281	1.75
16	A	1288	1238	27.17
17	A	1246	1198	107.81
18	A	1230	1182	12.93
19	A	1210	1163	4.70
20	A	1117	1073	1.73
21	A	1076	1034	14.32
22	A	1007	968	18.53
23	A	932	896	1.43
24	A	920	884	2.75
25	A	896	861	3.73
26	A	812	781	8.64
27	A	692	665	16.97
28	A	669	643	63.31
29	A	594	571	54.32
30	A	516	496	44.95
31	A	461	443	7.83
32	A	210	202	1.71
33	A	155	149	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	-1.099	-0.029
C2	0.910	0.001	0.000
C3	-0.015	1.220	0.176
C4	-1.407	0.699	-0.228
C5	-1.345	-0.813	0.127
O6	2.141	-0.011	-0.071
H7	0.465	-2.037	-0.068
H8	0.011	1.516	1.234
H9	0.342	2.056	-0.429
H10	-2.228	1.206	0.285
H11	-1.537	0.806	-1.310
H12	-1.682	-0.989	1.159
H13	-1.952	-1.418	-0.554

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3762	2.3310	2.3449	1.4665	2.3274	1.0125	2.9050	3.1913	3.2804	2.8106	2.1322	2.1273
C2	1.3762		1.5408	2.4309	2.4014	1.2328	2.0873	2.1504	2.1754	3.3736	2.8906	3.0072	3.2429
C3	2.3310	1.5408		1.5402	2.4306	2.4950	3.3016	1.0983	1.0917	2.2155	2.1673	2.9370	3.3539
C4	2.3449	2.4309	1.5402		1.5546	3.6217	3.3190	2.1933	2.2225	1.0925	1.0953	2.2014	2.2107
C5	1.4665	2.4014	2.4306	1.5546		3.5830	2.1936	2.9131	3.3747	2.2094	2.1731	1.0995	1.0946
O6	2.3274	1.2328	2.4950	3.6217	3.5830		2.6299	2.9274	2.7640	4.5490	3.9665	4.1336	4.3556
H7	1.0125	2.0873	3.3016	3.3190	2.1936	2.6299		3.8106	4.1112	4.2300	3.6924	2.6858	2.5420
H8	2.9050	2.1504	1.0983	2.1933	2.9131	2.9274	3.8106		1.7794	2.4506	3.0608	3.0237	3.9566
H9	3.1913	2.1754	1.0917	2.2225	3.3747	2.7640	4.1112	1.7794		2.7988	2.4227	3.9861	4.1653
H10	3.2804	3.3736	2.2155	1.0925	2.2094	4.5490	4.2300	2.4506	2.7988		1.7833	2.4245	2.7690
H11	2.8106	2.8906	2.1673	1.0953	2.1731	3.9665	3.6924	3.0608	2.4227	1.7833		3.0553	2.3854
H12	2.1322	3.0072	2.9370	2.2014	1.0995	4.1336	2.6858	3.0237	3.9861	2.4245	3.0553		1.7861
H13	2.1273	3.2429	3.3539	2.2107	1.0946	4.3556	2.5420	3.9566	4.1653	2.7690	2.3854	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.958	N1	C2	O6	126.175
N1	C5	C4	101.782	N1	C5	H12	111.586
N1	C5	H13	111.499	C2	N1	C5	115.258
C2	N1	H7	121.058	C2	C3	C4	104.184
C2	C3	H8	107.967	C2	C3	H9	110.288
C3	C2	O6	127.850	C3	C4	C5	103.514
C3	C4	H10	113.517	C3	C4	H11	109.488
C4	C3	H8	111.361	C4	C3	H9	114.140
C4	C5	H12	110.919	C4	C5	H13	111.960
C5	N1	H7	123.430	C5	C4	H10	111.980
C5	C4	H11	108.952	H8	C3	H9	108.685
H10	C4	H11	109.202	H12	C5	H13	108.988

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

using model chemistry: B3PW91/3-21G

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
1	N	-0.704
2	C	0.666
3	C	-0.527
4	C	-0.452
5	C	-0.225
6	O	-0.513
7	H	0.335
8	H	0.250
9	H	0.251
10	H	0.226
11	H	0.238
12	H	0.224
13	H	0.231

	x	y	z	Total
	-3.807	-0.764	0.277	3.893
CHELPG
AIM
ESP

<r²>	145.937
(<r²>)^1/2	12.080

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

using model chemistry: B3PW91/3-21G

States and conformations

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