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	hartrees
Energy at 0K	-286.563672
Energy at 298.15K	-286.572980
HF Energy	-286.563672
Nuclear repulsion energy	239.060715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3514	21.60
2	A	3072	3025	19.82
3	A	3060	3013	23.27
4	A	3021	2975	52.18
5	A	3006	2960	15.21
6	A	2997	2951	15.13
7	A	2940	2895	72.76
8	A	1738	1711	474.91
9	A	1505	1482	3.28
10	A	1470	1447	5.63
11	A	1440	1418	3.63
12	A	1408	1387	23.84
13	A	1335	1315	5.79
14	A	1306	1286	8.05
15	A	1269	1250	9.67
16	A	1236	1217	53.18
17	A	1213	1195	61.55
18	A	1182	1164	0.88
19	A	1164	1146	3.48
20	A	1070	1054	0.60
21	A	1048	1032	16.39
22	A	981	966	11.36
23	A	901	887	0.92
24	A	889	875	1.47
25	A	866	853	5.79
26	A	793	781	4.62
27	A	679	668	5.32
28	A	620	611	14.63
29	A	553	544	33.20
30	A	474	467	57.44
31	A	455	448	13.55
32	A	186	183	3.67
33	A	135	133	0.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	-1.097	-0.080
C2	0.907	0.002	-0.008
C3	-0.010	1.222	0.137
C4	-1.415	0.693	-0.187
C5	-1.327	-0.816	0.134
O6	2.126	-0.011	-0.038
H7	0.480	-2.024	-0.023
H8	0.072	1.572	1.173
H9	0.328	2.033	-0.511
H10	-2.210	1.184	0.378
H11	-1.626	0.824	-1.253
H12	-1.624	-1.022	1.173
H13	-1.957	-1.421	-0.525

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3736	2.3312	2.3381	1.4567	2.3115	1.0090	2.9484	3.1683	3.2684	2.8275	2.1209	2.1161
C2	1.3736		1.5328	2.4284	2.3834	1.2198	2.0704	2.1345	2.1702	3.3553	2.9388	2.9743	3.2396
C3	2.3312	1.5328		1.5355	2.4269	2.4726	3.2868	1.0967	1.0912	2.2134	2.1677	2.9520	3.3491
C4	2.3381	2.4284	1.5355		1.5451	3.6129	3.3165	2.1981	2.2218	1.0920	1.0941	2.1987	2.2085
C5	1.4567	2.3834	2.4269	1.5451		3.5502	2.1799	2.9564	3.3572	2.1995	2.1681	1.1001	1.0942
O6	2.3115	1.2198	2.4726	3.6129	3.5502		2.6000	2.8623	2.7625	4.5167	4.0306	4.0682	4.3472
H7	1.0090	2.0704	3.2868	3.3165	2.1799	2.6000		3.8115	4.0885	4.2058	3.7494	2.6196	2.5609
H8	2.9484	2.1345	1.0967	2.1981	2.9564	2.8623	3.8115		1.7647	2.4473	3.0536	3.0990	3.9950
H9	3.1683	2.1702	1.0912	2.2218	3.3572	2.7625	4.0885	1.7647		2.8198	2.4139	3.9970	4.1412
H10	3.2684	3.3553	2.2134	1.0920	2.1995	4.5167	4.2058	2.4473	2.8198		1.7687	2.4170	2.7686
H11	2.8275	2.9388	2.1677	1.0941	2.1681	4.0306	3.7494	3.0536	2.4139	1.7687		3.0481	2.3830
H12	2.1209	2.9743	2.9520	2.1987	1.1001	4.0682	2.6196	3.0990	3.9970	2.4170	3.0481		1.7763
H13	2.1161	3.2396	3.3491	2.2085	1.0942	4.3472	2.5609	3.9950	4.1412	2.7686	2.3830	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.531	N1	C2	O6	125.967
N1	C5	C4	102.276	N1	C5	H12	111.333
N1	C5	H13	111.312	C2	N1	C5	114.689
C2	N1	H7	119.902	C2	C3	C4	104.639
C2	C3	H8	107.366	C2	C3	H9	110.465
C3	C2	O6	127.496	C3	C4	C5	103.961
C3	C4	H10	113.716	C3	C4	H11	109.907
C4	C3	H8	112.174	C4	C3	H9	114.467
C4	C5	H12	111.331	C4	C5	H13	112.480
C5	N1	H7	123.251	C5	C4	H10	111.893
C5	C4	H11	109.275	H8	C3	H9	107.525
H10	C4	H11	108.008	H12	C5	H13	108.097

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

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	N	0.136
2	C	0.272
3	C	0.003
4	C	-0.138
5	C	-0.099
6	O	-0.719
7	H	-0.022
8	H	0.076
9	H	0.070
10	H	0.117
11	H	0.091
12	H	0.099
13	H	0.113

	x	y	z	Total
	-4.084	-0.639	0.341	4.148
CHELPG
AIM
ESP

	x	y	z
x	10.568	0.374	-0.083
y	0.374	9.318	0.063
z	-0.083	0.063	7.023

<r²>	147.002
(<r²>)^1/2	12.124

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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