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	hartrees
Energy at 0K	-321.713654
Energy at 298.15K	-321.719846
HF Energy	-321.713654
Nuclear repulsion energy	274.588643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3090	5.88
2	A	3117	3058	2.57
3	A	3046	2988	32.29
4	A	3042	2984	0.15
5	A	2935	2879	1.16
6	A	1801	1767	189.63
7	A	1689	1656	52.79
8	A	1591	1561	106.05
9	A	1402	1375	26.37
10	A	1369	1343	13.33
11	A	1361	1335	36.12
12	A	1287	1262	9.61
13	A	1200	1177	43.30
14	A	1130	1109	8.09
15	A	1108	1087	8.61
16	A	1010	990	2.41
17	A	979	961	14.09
18	A	966	947	8.09
19	A	957	939	3.20
20	A	933	916	12.95
21	A	891	874	7.23
22	A	792	777	1.73
23	A	681	668	51.56
24	A	607	596	1.87
25	A	569	559	0.28
26	A	513	503	0.63
27	A	449	441	2.29
28	A	410	403	6.46
29	A	266	260	3.35
30	A	93	91	3.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.359	-1.256	0.228
C2	1.030	-0.046	0.032
C3	0.261	1.229	0.277
C4	-1.169	1.133	-0.090
C5	-1.732	-0.082	-0.224
C6	-0.924	-1.247	0.058
O7	2.194	-0.034	-0.317
H8	0.789	2.054	-0.233
H9	-1.752	2.054	-0.214
H10	-2.792	-0.211	-0.467
H11	-1.440	-2.217	0.163
H12	0.334	1.472	1.362

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3979	2.4880	2.8535	2.4404	1.2939	2.2709	3.3699	3.9508	3.3914	2.0410	2.9546
C2	1.3979		1.5088	2.4972	2.7737	2.2937	1.2154	2.1298	3.4939	3.8573	3.2917	2.1342
C3	2.4880	1.5088		1.4788	2.4373	2.7540	2.3847	1.1045	2.2300	3.4560	3.8453	1.1140
C4	2.8535	2.4972	1.4788		1.3456	2.3973	3.5665	2.1686	1.0973	2.1405	3.3706	2.1167
C5	2.4404	2.7737	2.4373	1.3456		1.4461	3.9272	3.3044	2.1357	1.0948	2.1896	3.0326
C6	1.2939	2.2937	2.7540	2.3973	1.4461		3.3662	3.7307	3.4143	2.1997	1.1040	3.2674
O7	2.2709	1.2154	2.3847	3.5665	3.9272	3.3662		2.5181	4.4658	4.9908	4.2666	2.9234
H8	3.3699	2.1298	1.1045	2.1686	3.3044	3.7307	2.5181		2.5418	4.2435	4.8345	1.7579
H9	3.9508	3.4939	2.2300	1.0973	2.1357	3.4143	4.4658	2.5418		2.5046	4.2989	2.6784
H10	3.3914	3.8573	3.4560	2.1405	1.0948	2.1997	4.9908	4.2435	2.5046		2.4994	3.9932
H11	2.0410	3.2917	3.8453	3.3706	2.1896	1.1040	4.2666	4.8345	4.2989	2.4994		4.2659
H12	2.9546	2.1342	1.1140	2.1167	3.0326	3.2674	2.9234	1.7579	2.6784	3.9932	4.2659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.680	N1	C2	O7	120.515
N1	C6	C5	125.822	N1	C6	H11	116.457
C2	N1	C6	116.825	C2	C3	C4	113.406
C2	C3	H8	108.175	C2	C3	H12	107.972
C3	C2	O7	121.804	C3	C4	C5	119.223
C3	C4	H9	119.171	C4	C3	H8	113.371
C4	C3	H12	108.627	C4	C5	C6	118.302
C4	C5	H10	122.260	C5	C4	H9	121.575
C5	C6	H11	117.706	C6	C5	H10	119.288
H8	C3	H12	104.818

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)

using model chemistry: SVWN/6-31G*

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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Number	Element	Mulliken
1	N	-0.325
2	C	0.439
3	C	-0.487
4	C	-0.116
5	C	-0.118
6	C	-0.023
7	O	-0.373
8	H	0.229
9	H	0.185
10	H	0.172
11	H	0.179
12	H	0.239

	x	y	z	Total
	-4.307	2.265	0.574	4.900
CHELPG
AIM
ESP

	x	y	z
x	11.077	0.505	0.209
y	0.505	9.704	0.003
z	0.209	0.003	4.601

<r²>	173.140
(<r²>)^1/2	13.158

All results from a given calculation for C5H5NO (2(3H)-Pyridinone)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(3H)-Pyridinone)