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	hartrees
Energy at 0K	-51.436458
Energy at 298.15K	-51.446155
Nuclear repulsion energy	130.319146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3487	35.83
2	A	3291	2973	39.39
3	A	3272	2956	52.49
4	A	3256	2941	56.37
5	A	3219	2908	21.63
6	A	3215	2905	32.49
7	A	3178	2871	86.66
8	A	1939	1752	649.09
9	A	1674	1512	3.63
10	A	1636	1478	8.09
11	A	1603	1448	4.81
12	A	1581	1429	53.53
13	A	1497	1353	12.39
14	A	1471	1329	37.79
15	A	1444	1304	40.47
16	A	1374	1241	94.90
17	A	1350	1219	23.05
18	A	1326	1197	0.13
19	A	1287	1162	7.21
20	A	1192	1077	0.13
21	A	1155	1043	20.81
22	A	1066	963	12.28
23	A	981	887	2.77
24	A	975	881	3.31
25	A	948	856	6.22
26	A	880	795	6.09
27	A	742	670	17.55
28	A	682	616	25.46
29	A	603	545	53.78
30	A	525	474	83.54
31	A	498	450	21.58
32	A	207	187	7.19
33	A	144	130	2.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.112	-1.095	-0.114
C2	0.922	0.000	-0.016
C3	0.017	1.223	0.130
C4	-1.393	0.690	-0.187
C5	-1.296	-0.815	0.145
O6	2.126	-0.011	-0.030
H7	0.513	-2.003	-0.015
H8	0.102	1.569	1.158
H9	0.352	2.025	-0.516
H10	-2.178	1.184	0.375
H11	-1.609	0.813	-1.244
H12	-1.556	-1.012	1.185
H13	-1.936	-1.424	-0.484

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3658	2.3330	2.3360	1.4583	2.2885	0.9977	2.9519	3.1545	3.2676	2.8068	2.1161	2.1066
C2	1.3658		1.5289	2.4222	2.3685	1.2035	2.0447	2.1241	2.1621	3.3417	2.9285	2.9343	3.2272
C3	2.3330	1.5289		1.5404	2.4244	2.4488	3.2675	1.0876	1.0829	2.2087	2.1679	2.9297	3.3461
C4	2.3360	2.4222	1.5404		1.5445	3.5915	3.3038	2.1947	2.2215	1.0843	1.0860	2.1922	2.2025
C5	1.4583	2.3685	2.4244	1.5445		3.5189	2.1696	2.9431	3.3491	2.1974	2.1632	1.0899	1.0846
O6	2.2885	1.2035	2.4488	3.5915	3.5189		2.5633	2.8286	2.7436	4.4849	4.0126	4.0043	4.3241
H7	0.9977	2.0447	3.2675	3.3038	2.1696	2.5633		3.7819	4.0620	4.1894	3.7340	2.5891	2.5594
H8	2.9519	2.1241	1.0876	2.1947	2.9431	2.8286	3.7819		1.7533	2.4413	3.0444	3.0677	3.9755
H9	3.1545	2.1621	1.0829	2.2215	3.3491	2.7436	4.0620	1.7533		2.8109	2.4170	3.9695	4.1383
H10	3.2676	3.3417	2.2087	1.0843	2.1974	4.4849	4.1894	2.4413	2.8109		1.7558	2.4219	2.7564
H11	2.8068	2.9285	2.1679	1.0860	2.1632	4.0126	3.7340	3.0444	2.4170	1.7558		3.0388	2.3850
H12	2.1161	2.9343	2.9297	2.1922	1.0899	4.0043	2.5891	3.0677	3.9695	2.4219	3.0388		1.7606
H13	2.1066	3.2272	3.3461	2.2025	1.0846	4.3241	2.5594	3.9755	4.1383	2.7564	2.3850	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	107.269	N1	C2	O6	125.807
N1	C5	C4	102.104	N1	C5	H12	111.468
N1	C5	H13	111.019	C2	N1	C5	113.957
C2	N1	H7	118.967	C2	C3	C4	104.212
C2	C3	H8	107.339	C2	C3	H9	110.587
C3	C2	O6	126.920	C3	C4	C5	103.604
C3	C4	H10	113.458	C3	C4	H11	110.057
C4	C3	H8	112.104	C4	C3	H9	114.609
C4	C5	H12	111.475	C4	C5	H13	112.630
C5	N1	H7	123.006	C5	C4	H10	112.231
C5	C4	H11	109.412	H8	C3	H9	107.759
H10	C4	H11	108.006	H12	C5	H13	108.127

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

using model chemistry: HF/CEP-121G*

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	-0.464
2	C	0.310
3	C	-0.369
4	C	-0.343
5	C	-0.180
6	O	-0.426
7	H	0.381
8	H	0.188
9	H	0.208
10	H	0.184
11	H	0.175
12	H	0.158
13	H	0.178

	x	y	z	Total
	-4.450	-0.461	0.520	4.504
CHELPG
AIM
ESP

	x	y	z
x	8.900	-0.090	0.381
y	-0.090	7.042	0.061
z	0.381	0.061	5.950

<r²>	118.304
(<r²>)^1/2	10.877

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

using model chemistry: HF/CEP-121G*

States and conformations

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