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	hartrees
Energy at 0K	-284.987847
Energy at 298.15K	-284.997570
HF Energy	-284.987847
Nuclear repulsion energy	241.929908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3494	47.57
2	A	3259	2948	22.09
3	A	3241	2932	35.90
4	A	3218	2911	51.23
5	A	3190	2886	22.59
6	A	3186	2882	13.98
7	A	3146	2846	68.59
8	A	1950	1764	656.88
9	A	1665	1506	3.52
10	A	1625	1470	10.35
11	A	1591	1439	2.21
12	A	1587	1436	52.26
13	A	1499	1356	9.34
14	A	1464	1324	27.53
15	A	1434	1297	35.94
16	A	1379	1248	97.45
17	A	1352	1223	20.51
18	A	1323	1197	0.71
19	A	1290	1167	6.04
20	A	1192	1079	0.24
21	A	1157	1047	20.74
22	A	1068	966	10.96
23	A	982	889	3.09
24	A	976	883	3.51
25	A	950	860	5.55
26	A	881	797	4.96
27	A	745	674	9.62
28	A	694	628	24.40
29	A	611	553	44.16
30	A	524	474	63.06
31	A	507	459	25.29
32	A	202	183	5.14
33	A	149	135	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.092	-1.087	-0.080
C2	0.896	-0.001	-0.009
C3	-0.002	1.214	0.136
C4	-1.402	0.688	-0.186
C5	-1.311	-0.811	0.134
O6	2.087	-0.010	-0.039
H7	0.486	-1.995	-0.024
H8	0.081	1.554	1.163
H9	0.335	2.015	-0.503
H10	-2.186	1.179	0.372
H11	-1.612	0.818	-1.240
H12	-1.604	-1.016	1.160
H13	-1.932	-1.411	-0.516

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3528	2.3130	2.3227	1.4458	2.2674	0.9917	2.9187	3.1402	3.2448	2.8071	2.1025	2.0958
C2	1.3528		1.5178	2.4061	2.3551	1.1915	2.0362	2.1108	2.1504	3.3223	2.9120	2.9406	3.2004
C3	2.3130	1.5178		1.5307	2.4114	2.4274	3.2502	1.0845	1.0793	2.1975	2.1554	2.9308	3.3229
C4	2.3227	2.4061	1.5307		1.5356	3.5617	3.2850	2.1839	2.2096	1.0803	1.0825	2.1809	2.1894
C5	1.4458	2.3551	2.4114	1.5356		3.4953	2.1575	2.9304	3.3323	2.1868	2.1526	1.0862	1.0812
O6	2.2674	1.1915	2.4274	3.5617	3.4953		2.5508	2.8135	2.7177	4.4546	3.9769	4.0094	4.2829
H7	0.9917	2.0362	3.2502	3.2850	2.1575	2.5508		3.7645	4.0418	4.1679	3.7142	2.5940	2.5355
H8	2.9187	2.1108	1.0845	2.1839	2.9304	2.8135	3.7645		1.7477	2.4299	3.0302	3.0732	3.9573
H9	3.1402	2.1504	1.0793	2.2096	3.3323	2.7177	4.0418	1.7477		2.7974	2.4020	3.9646	4.1082
H10	3.2448	3.3223	2.1975	1.0803	2.1868	4.4546	4.1679	2.4299	2.7974		1.7490	2.4034	2.7495
H11	2.8071	2.9120	2.1554	1.0825	2.1526	3.9769	3.7142	3.0302	2.4020	1.7490		3.0206	2.3650
H12	2.1025	2.9406	2.9308	2.1809	1.0862	4.0094	2.5940	3.0732	3.9646	2.4034	3.0206		1.7530
H13	2.0958	3.2004	3.3229	2.1894	1.0812	4.2829	2.5355	3.9573	4.1082	2.7495	2.3650	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.226	N1	C2	O6	125.919
N1	C5	C4	102.310	N1	C5	H12	111.482
N1	C5	H13	111.252	C2	N1	C5	114.561
C2	N1	H7	119.774	C2	C3	C4	104.238
C2	C3	H8	107.243	C2	C3	H9	110.662
C3	C2	O6	126.850	C3	C4	C5	103.706
C3	C4	H10	113.504	C3	C4	H11	109.955
C4	C3	H8	112.127	C4	C3	H9	114.587
C4	C5	H12	111.423	C4	C5	H13	112.426
C5	N1	H7	123.464	C5	C4	H10	112.268
C5	C4	H11	109.400	H8	C3	H9	107.751
H10	C4	H11	107.937	H12	C5	H13	107.953

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

using model chemistry: HF/daug-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	-0.144
2	C	1.026
3	C	-0.252
4	C	-0.543
5	C	-0.717
6	O	-1.599
7	H	-0.017
8	H	0.367
9	H	0.226
10	H	0.360
11	H	0.401
12	H	0.549
13	H	0.344

	x	y	z	Total
	-4.401	-0.489	0.408	4.447
CHELPG
AIM
ESP

	x	y	z
x	9.058	0.293	-0.043
y	0.293	7.965	0.027
z	-0.043	0.027	6.334

<r²>	144.083
(<r²>)^1/2	12.003

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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