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	hartrees
Energy at 0K	-284.994620
Energy at 298.15K	-285.004356
HF Energy	-284.994620
Nuclear repulsion energy	241.986089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3507	47.62
2	A	3262	2957	22.87
3	A	3243	2940	36.46
4	A	3220	2919	52.95
5	A	3192	2894	22.63
6	A	3189	2890	14.59
7	A	3148	2853	69.85
8	A	1955	1772	640.40
9	A	1666	1510	3.63
10	A	1625	1473	10.54
11	A	1591	1442	2.36
12	A	1588	1439	51.61
13	A	1500	1360	10.05
14	A	1464	1327	27.22
15	A	1434	1300	35.51
16	A	1380	1251	98.78
17	A	1352	1225	19.03
18	A	1323	1199	0.64
19	A	1290	1169	5.99
20	A	1193	1081	0.27
21	A	1158	1050	20.90
22	A	1068	968	10.83
23	A	983	891	2.88
24	A	977	885	3.69
25	A	950	862	5.36
26	A	881	799	5.07
27	A	746	676	9.94
28	A	695	630	24.93
29	A	613	556	44.66
30	A	526	477	64.43
31	A	508	461	22.76
32	A	202	183	4.92
33	A	149	135	0.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.098	-1.085	-0.083
C2	0.890	0.004	-0.001
C3	-0.009	1.214	0.142
C4	-1.400	0.681	-0.195
C5	-1.302	-0.813	0.140
O6	2.080	-0.006	-0.043
H7	0.500	-1.988	-0.028
H8	0.064	1.544	1.171
H9	0.331	2.023	-0.487
H10	-2.195	1.176	0.343
H11	-1.591	0.796	-1.254
H12	-1.583	-1.008	1.170
H13	-1.925	-1.423	-0.498

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3487	2.3128	2.3190	1.4443	2.2566	0.9900	2.9137	3.1427	3.2490	2.7860	2.0993	2.0928
C2	1.3487		1.5143	2.3959	2.3434	1.1906	2.0303	2.1049	2.1506	3.3182	2.8900	2.9178	3.1945
C3	2.3128	1.5143		1.5274	2.4043	2.4259	3.2472	1.0839	1.0792	2.1959	2.1510	2.9112	3.3216
C4	2.3190	2.3959	1.5274		1.5341	3.5502	3.2809	2.1806	2.2094	1.0802	1.0820	2.1797	2.1893
C5	1.4443	2.3434	2.4043	1.5341		3.4817	2.1582	2.9127	3.3317	2.1896	2.1479	1.0857	1.0805
O6	2.2566	1.1906	2.4259	3.5502	3.4817		2.5353	2.8184	2.7149	4.4521	3.9475	3.9871	4.2722
H7	0.9900	2.0303	3.2472	3.2809	2.1582	2.5353		3.7562	4.0410	4.1732	3.6913	2.5958	2.5339
H8	2.9137	2.1049	1.0839	2.1806	2.9127	2.8184	3.7562		1.7468	2.4340	3.0301	3.0373	3.9426
H9	3.1427	2.1506	1.0792	2.2094	3.3317	2.7149	4.0410	1.7468		2.7905	2.4060	3.9493	4.1183
H10	3.2490	3.3182	2.1959	1.0802	2.1896	4.4521	4.1732	2.4340	2.7905		1.7492	2.4143	2.7448
H11	2.7860	2.8900	2.1510	1.0820	2.1479	3.9475	3.6913	3.0301	2.4060	1.7492		3.0216	2.3670
H12	2.0993	2.9178	2.9112	2.1797	1.0857	3.9871	2.5958	3.0373	3.9493	2.4143	3.0216		1.7531
H13	2.0928	3.1945	3.3216	2.1893	1.0805	4.2722	2.5339	3.9426	4.1183	2.7448	2.3670	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.627	N1	C2	O6	125.293
N1	C5	C4	102.224	N1	C5	H12	111.368
N1	C5	H13	111.159	C2	N1	C5	114.035
C2	N1	H7	119.695	C2	C3	C4	103.937
C2	C3	H8	107.054	C2	C3	H9	110.927
C3	C2	O6	127.078	C3	C4	C5	103.502
C3	C4	H10	113.622	C3	C4	H11	109.866
C4	C3	H8	112.127	C4	C3	H9	114.821
C4	C5	H12	111.461	C4	C5	H13	112.565
C5	N1	H7	123.821	C5	C4	H10	112.604
C5	C4	H11	109.155	H8	C3	H9	107.717
H10	C4	H11	107.994	H12	C5	H13	108.054

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

using model chemistry: HF/Def2TZVPP

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	-0.319
2	C	0.381
3	C	-0.050
4	C	-0.099
5	C	0.039
6	O	-0.486
7	H	0.176
8	H	0.059
9	H	0.070
10	H	0.058
11	H	0.054
12	H	0.054
13	H	0.063

	x	y	z	Total
	-4.351	-0.502	0.397	4.398
CHELPG
AIM
ESP

	x	y	z
x	8.725	0.313	-0.046
y	0.313	7.640	0.013
z	-0.046	0.013	6.056

<r²>	143.970
(<r²>)^1/2	11.999

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

using model chemistry: HF/Def2TZVPP

States and conformations

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