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	hartrees
Energy at 0K	-52.560005
Energy at 298.15K	-52.569470
Nuclear repulsion energy	128.202006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3539	34.98
2	A	3188	3053	47.09
3	A	3171	3036	26.14
4	A	3132	2999	50.00
5	A	3108	2976	20.88
6	A	3102	2970	24.71
7	A	3059	2929	82.77
8	A	1725	1651	450.19
9	A	1539	1474	3.09
10	A	1508	1444	12.63
11	A	1486	1422	8.24
12	A	1447	1385	34.86
13	A	1380	1322	8.18
14	A	1342	1285	7.25
15	A	1320	1264	66.20
16	A	1308	1252	66.13
17	A	1245	1192	2.75
18	A	1220	1168	1.46
19	A	1188	1137	4.36
20	A	1117	1069	11.48
21	A	1090	1044	1.43
22	A	1029	985	21.96
23	A	941	901	0.81
24	A	911	873	1.71
25	A	899	861	2.79
26	A	826	791	8.37
27	A	679	651	23.42
28	A	658	630	102.00
29	A	597	572	41.22
30	A	515	493	28.89
31	A	455	436	10.87
32	A	199	190	1.18
33	A	148	141	1.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	-1.112	-0.041
C2	0.905	0.001	0.000
C3	-0.007	1.233	0.152
C4	-1.421	0.705	-0.201
C5	-1.350	-0.820	0.123
O6	2.161	-0.015	-0.057
H7	0.470	-2.048	-0.078
H8	0.060	1.589	1.193
H9	0.343	2.044	-0.499
H10	-2.223	1.205	0.359
H11	-1.618	0.845	-1.275
H12	-1.686	-1.030	1.155
H13	-1.963	-1.421	-0.566

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3849	2.3545	2.3631	1.4705	2.3502	1.0142	2.9689	3.1991	3.2926	2.8701	2.1355	2.1336
C2	1.3849		1.5408	2.4391	2.4033	1.2566	2.0963	2.1580	2.1767	3.3714	2.9500	3.0182	3.2512
C3	2.3545	1.5408		1.5504	2.4533	2.5104	3.3237	1.1020	1.0974	2.2256	2.1863	2.9909	3.3743
C4	2.3631	2.4391	1.5504		1.5602	3.6564	3.3420	2.2180	2.2349	1.0988	1.1005	2.2176	2.2239
C5	1.4705	2.4033	2.4533	1.5602		3.6061	2.2047	2.9888	3.3843	2.2179	2.1901	1.1049	1.1008
O6	2.3502	1.2566	2.5104	3.6564	3.6061		2.6441	2.9234	2.7818	4.5694	4.0617	4.1583	4.3862
H7	1.0142	2.0963	3.3237	3.3420	2.2047	2.6441		3.8739	4.1152	4.2457	3.7626	2.6835	2.5590
H8	2.9689	2.1580	1.1020	2.2180	2.9888	2.9234	3.8739		1.7755	2.4607	3.0754	3.1475	4.0304
H9	3.1991	2.1767	1.0974	2.2349	3.3843	2.7818	4.1152	1.7755		2.8330	2.4253	4.0374	4.1626
H10	3.2926	3.3714	2.2256	1.0988	2.2179	4.5694	4.2457	2.4607	2.8330		1.7796	2.4328	2.7967
H11	2.8701	2.9500	2.1863	1.1005	2.1901	4.0617	3.7626	3.0754	2.4253	1.7796		3.0696	2.3994
H12	2.1355	3.0182	2.9909	2.2176	1.1049	4.1583	2.6835	3.1475	4.0374	2.4328	3.0696		1.7857
H13	2.1336	3.2512	3.3743	2.2239	1.1008	4.3862	2.5590	4.0304	4.1626	2.7967	2.3994	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.051	N1	C2	O6	125.604
N1	C5	C4	102.429	N1	C5	H12	111.236
N1	C5	H13	111.338	C2	N1	C5	114.595
C2	N1	H7	121.025	C2	C3	C4	104.194
C2	C3	H8	108.339	C2	C3	H9	110.056
C3	C2	O6	127.337	C3	C4	C5	104.127
C3	C4	H10	113.205	C3	C4	H11	109.967
C4	C3	H8	112.385	C4	C3	H9	114.058
C4	C5	H12	111.480	C4	C5	H13	112.234
C5	N1	H7	124.040	C5	C4	H10	111.869
C5	C4	H11	109.588	H8	C3	H9	107.663
H10	C4	H11	108.034	H12	C5	H13	108.113

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

using model chemistry: B1B95/CEP-31G

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	-0.175
2	C	-0.348
3	C	-0.158
4	C	-0.254
5	C	-0.279
6	O	-0.116
7	H	0.338
8	H	0.160
9	H	0.183
10	H	0.169
11	H	0.146
12	H	0.157
13	H	0.177

	x	y	z	Total
	-4.810	-0.646	0.327	4.864
CHELPG
AIM
ESP

	x	y	z
x	8.617	0.497	-0.067
y	0.497	7.247	0.051
z	-0.067	0.051	5.157

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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