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	hartrees
Energy at 0K	-284.931415
Energy at 298.15K	-284.940948
Nuclear repulsion energy	238.697218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3462	32.41
2	A	3182	3044	9.48
3	A	3169	3032	14.21
4	A	3126	2991	33.49
5	A	3106	2971	11.03
6	A	3089	2955	7.79
7	A	3045	2914	52.86
8	A	1809	1731	318.00
9	A	1572	1504	2.68
10	A	1538	1471	8.09
11	A	1512	1447	8.20
12	A	1453	1390	21.89
13	A	1384	1324	4.58
14	A	1367	1308	6.58
15	A	1332	1274	1.47
16	A	1289	1233	32.69
17	A	1248	1194	105.20
18	A	1227	1174	9.95
19	A	1208	1155	4.55
20	A	1115	1067	1.89
21	A	1076	1029	13.98
22	A	1009	965	18.94
23	A	931	891	1.04
24	A	921	881	3.27
25	A	900	861	3.71
26	A	813	778	8.19
27	A	691	661	31.68
28	A	667	638	54.66
29	A	591	565	55.85
30	A	514	492	36.48
31	A	460	440	8.02
32	A	214	205	1.64
33	A	157	150	0.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.097	-0.029
C2	0.908	0.001	0.001
C3	-0.016	1.215	0.186
C4	-1.397	0.696	-0.242
C5	-1.344	-0.806	0.133
O6	2.135	-0.011	-0.075
H7	0.460	-2.033	-0.071
H8	-0.007	1.488	1.248
H9	0.346	2.060	-0.398
H10	-2.227	1.212	0.243
H11	-1.499	0.786	-1.326
H12	-1.673	-0.964	1.168
H13	-1.955	-1.418	-0.534

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3736	2.3237	2.3342	1.4641	2.3227	1.0110	2.8845	3.1889	3.2760	2.7799	2.1289	2.1234
C2	1.3736		1.5368	2.4199	2.3954	1.2300	2.0840	2.1452	2.1714	3.3688	2.8587	2.9921	3.2396
C3	2.3237	1.5368		1.5361	2.4191	2.4901	3.2931	1.0961	1.0892	2.2113	2.1612	2.9081	3.3481
C4	2.3342	2.4199	1.5361		1.5499	3.6066	3.3061	2.1862	2.2188	1.0901	1.0930	2.1954	2.2058
C5	1.4641	2.3954	2.4191	1.5499		3.5747	2.1910	2.8803	3.3696	2.2055	2.1660	1.0972	1.0920
O6	2.3227	1.2300	2.4901	3.6066	3.5747		2.6256	2.9300	2.7562	4.5413	3.9259	4.1177	4.3498
H7	1.0110	2.0840	3.2931	3.3061	2.1910	2.6256		3.7891	4.1079	4.2245	3.6559	2.6887	2.5353
H8	2.8845	2.1452	1.0961	2.1862	2.8803	2.9300	3.7891		1.7773	2.4526	3.0570	2.9660	3.9263
H9	3.1889	2.1714	1.0892	2.2188	3.3696	2.7562	4.1079	1.7773		2.7838	2.4267	3.9589	4.1723
H10	3.2760	3.3688	2.2113	1.0901	2.2055	4.5413	4.2245	2.4526	2.7838		1.7811	2.4279	2.7549
H11	2.7799	2.8587	2.1612	1.0930	2.1660	3.9259	3.6559	3.0570	2.4267	1.7811		3.0520	2.3861
H12	2.1289	2.9921	2.9081	2.1954	1.0972	4.1177	2.6887	2.9660	3.9589	2.4279	3.0520		1.7837
H13	2.1234	3.2396	3.3481	2.2058	1.0920	4.3498	2.5353	3.9263	4.1723	2.7549	2.3861	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	105.818	N1	C2	O6	126.190
N1	C5	C4	101.470	N1	C5	H12	111.640
N1	C5	H13	111.510	C2	N1	C5	115.124
C2	N1	H7	121.093	C2	C3	C4	103.898
C2	C3	H8	107.958	C2	C3	H9	110.393
C3	C2	O6	127.972	C3	C4	C5	103.232
C3	C4	H10	113.622	C3	C4	H11	109.419
C4	C3	H8	111.211	C4	C3	H9	114.296
C4	C5	H12	110.909	C4	C5	H13	112.052
C5	N1	H7	123.521	C5	C4	H10	112.144
C5	C4	H11	108.851	H8	C3	H9	108.845
H10	C4	H11	109.351	H12	C5	H13	109.128

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

using model chemistry: B1B95/3-21G

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	-0.705
2	C	0.662
3	C	-0.519
4	C	-0.445
5	C	-0.217
6	O	-0.510
7	H	0.333
8	H	0.246
9	H	0.247
10	H	0.223
11	H	0.236
12	H	0.221
13	H	0.228

	x	y	z	Total
	-3.788	-0.756	0.287	3.873
CHELPG
AIM
ESP

	x	y	z
x	7.904	0.452	-0.170
y	0.452	6.737	0.078
z	-0.170	0.078	4.922

<r²>	146.480
(<r²>)^1/2	12.103

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

using model chemistry: B1B95/3-21G

States and conformations

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