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	hartrees
Energy at 0K	-283.291800
Energy at 298.15K	-283.301615
Nuclear repulsion energy	239.893028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3474	52.58
2	A	3312	2999	14.13
3	A	3300	2988	17.96
4	A	3272	2963	37.75
5	A	3245	2938	14.72
6	A	3231	2926	8.91
7	A	3205	2902	55.44
8	A	1936	1753	449.86
9	A	1694	1534	3.28
10	A	1654	1498	6.57
11	A	1624	1471	8.28
12	A	1580	1431	30.36
13	A	1504	1362	6.85
14	A	1477	1337	4.34
15	A	1452	1315	1.42
16	A	1392	1261	36.44
17	A	1344	1217	160.31
18	A	1335	1209	5.58
19	A	1315	1191	14.28
20	A	1211	1097	1.39
21	A	1136	1029	22.06
22	A	1058	958	19.39
23	A	992	898	8.67
24	A	973	881	7.37
25	A	932	844	2.92
26	A	867	785	9.51
27	A	743	673	52.06
28	A	724	656	72.73
29	A	647	586	66.54
30	A	556	504	32.01
31	A	500	452	13.28
32	A	216	196	1.34
33	A	162	147	0.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.091	-1.094	-0.025
C2	0.903	-0.003	0.002
C3	-0.003	1.216	0.172
C4	-1.402	0.701	-0.220
C5	-1.338	-0.814	0.122
O6	2.113	-0.011	-0.072
H7	0.469	-2.015	-0.072
H8	0.029	1.516	1.213
H9	0.350	2.035	-0.435
H10	-2.203	1.202	0.303
H11	-1.548	0.818	-1.286
H12	-1.675	-1.000	1.135
H13	-1.926	-1.410	-0.560

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3605	2.3208	2.3433	1.4639	2.2946	0.9963	2.8905	3.1671	3.2625	2.8171	2.1156	2.1109
C2	1.3605		1.5286	2.4205	2.3860	1.2127	2.0596	2.1309	2.1566	3.3448	2.8880	2.9877	3.2092
C3	2.3208	1.5286		1.5415	2.4296	2.4588	3.2746	1.0848	1.0790	2.2032	2.1606	2.9385	3.3359
C4	2.3433	2.4205	1.5415		1.5537	3.5902	3.3015	2.1840	2.2135	1.0796	1.0820	2.1917	2.2010
C5	1.4639	2.3860	2.4296	1.5537		3.5487	2.1787	2.9138	3.3581	2.2009	2.1654	1.0842	1.0803
O6	2.2946	1.2127	2.4588	3.5902	3.5487		2.5923	2.8857	2.7255	4.4989	3.9460	4.0973	4.3028
H7	0.9963	2.0596	3.2746	3.3015	2.1787	2.5923		3.7839	4.0683	4.1988	3.6839	2.6621	2.5184
H8	2.8905	2.1309	1.0848	2.1840	2.9138	2.8857	3.7839		1.7579	2.4309	3.0367	3.0404	3.9413
H9	3.1671	2.1566	1.0790	2.2135	3.3581	2.7255	4.0683	1.7579		2.7851	2.4101	3.9727	4.1312
H10	3.2625	3.3448	2.2032	1.0796	2.2009	4.4989	4.1988	2.4309	2.7851		1.7605	2.4125	2.7648
H11	2.8171	2.8880	2.1606	1.0820	2.1654	3.9460	3.6839	3.0367	2.4101	1.7605		3.0305	2.3736
H12	2.1156	2.9877	2.9385	2.1917	1.0842	4.0973	2.6621	3.0404	3.9727	2.4125	3.0305		1.7625
H13	2.1109	3.2092	3.3359	2.2010	1.0803	4.3028	2.5184	3.9413	4.1312	2.7648	2.3736	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.752	N1	C2	O6	126.094
N1	C5	C4	101.850	N1	C5	H12	111.384
N1	C5	H13	111.239	C2	N1	C5	115.254
C2	N1	H7	121.057	C2	C3	C4	104.077
C2	C3	H8	108.042	C2	C3	H9	110.404
C3	C2	O6	127.142	C3	C4	C5	103.435
C3	C4	H10	113.227	C3	C4	H11	109.644
C4	C3	H8	111.339	C4	C3	H9	114.114
C4	C5	H12	111.122	C4	C5	H13	112.103
C5	N1	H7	123.529	C5	C4	H10	112.139
C5	C4	H11	109.172	H8	C3	H9	108.658
H10	C4	H11	109.063	H12	C5	H13	109.033

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

using model chemistry: HF/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	CHELPG	ESP
1	N	-0.891	-0.825	-0.806
2	C	0.879	0.474	0.473
3	C	-0.541	-0.715	-0.702
4	C	-0.451	0.333	0.348
5	C	-0.146	0.040	0.039
6	O	-0.636	0.792	0.734
7	H	0.364	-0.066	-0.044
8	H	0.255	-0.098	-0.148
9	H	0.259	0.035	0.054
10	H	0.228	0.034	0.053
11	H	0.237	-0.076	-0.118
12	H	0.217	0.000	0.022
13	H	0.227	0.072	0.093

	x	y	z	Total
	-4.279	-0.477	0.309	4.317
CHELPG	-1.841	0.459	0.766	2.046
AIM
ESP	-1.828	0.468	0.757	2.033

	x	y	z
x	8.084	-0.175	0.421
y	-0.175	6.036	0.128
z	0.421	0.128	4.897

<r²>	144.892
(<r²>)^1/2	12.037

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

using model chemistry: HF/3-21G

States and conformations

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