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	hartrees
Energy at 0K	-323.515936
Energy at 298.15K	-323.522201
HF Energy	-323.515936
Nuclear repulsion energy	272.560034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3094	15.43
2	A	3182	3063	7.12
3	A	3130	3013	33.28
4	A	3103	2986	1.04
5	A	3002	2890	0.94
6	A	1767	1700	257.90
7	A	1693	1629	60.79
8	A	1585	1525	141.79
9	A	1432	1378	18.71
10	A	1429	1375	32.73
11	A	1407	1354	18.15
12	A	1325	1275	2.41
13	A	1211	1165	28.51
14	A	1174	1130	7.13
15	A	1143	1100	39.24
16	A	1014	976	0.61
17	A	1004	966	5.00
18	A	991	954	2.57
19	A	968	932	30.52
20	A	954	918	1.56
21	A	917	883	4.52
22	A	767	739	5.10
23	A	709	682	58.84
24	A	605	582	1.47
25	A	568	546	0.11
26	A	520	501	1.78
27	A	460	442	2.41
28	A	426	410	4.97
29	A	266	256	2.38
30	A	76	73	3.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.363	-1.283	0.097
C2	1.057	-0.045	0.014
C3	0.263	1.266	0.124
C4	-1.222	1.133	-0.042
C5	-1.786	-0.087	-0.098
C6	-0.927	-1.273	0.029
O7	2.261	-0.027	-0.139
H8	0.680	1.969	-0.605
H9	-1.818	2.041	-0.101
H10	-2.856	-0.234	-0.207
H11	-1.430	-2.243	0.078
H12	0.484	1.704	1.108

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4221	2.5515	2.8933	2.4675	1.2923	2.2882	3.3423	3.9815	3.3996	2.0340	3.1564
C2	1.4221		1.5364	2.5657	2.8453	2.3336	1.2142	2.1399	3.5538	3.9236	3.3198	2.1409
C3	2.5515	1.5364		1.4997	2.4651	2.8057	2.3949	1.0956	2.2317	3.4764	3.8961	1.0999
C4	2.8933	2.5657	1.4997		1.3453	2.4252	3.6725	2.1529	1.0882	2.1369	3.3844	2.1353
C5	2.4675	2.8453	2.4651	1.3453		1.4698	4.0477	3.2507	2.1290	1.0856	2.1920	3.1332
C6	1.2923	2.3336	2.8057	2.4252	1.4698		3.4273	3.6739	3.4348	2.2036	1.0935	3.4670
O7	2.2882	1.2142	2.3949	3.6725	4.0477	3.4273		2.5883	4.5739	5.1218	4.3107	2.7771
H8	3.3423	2.1399	1.0956	2.1529	3.2507	3.6739	2.5883		2.5499	4.1855	4.7603	1.7448
H9	3.9815	3.5538	2.2317	1.0882	2.1290	3.4348	4.5739	2.5499		2.5035	4.3057	2.6217
H10	3.3996	3.9236	3.4764	2.1369	1.0856	2.2036	5.1218	4.1855	2.5035		2.4799	4.0794
H11	2.0340	3.3198	3.8961	3.3844	2.1920	1.0935	4.3107	4.7603	4.3057	2.4799		4.5060
H12	3.1564	2.1409	1.0999	2.1353	3.1332	3.4670	2.7771	1.7448	2.6217	4.0794	4.5060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.132	N1	C2	O7	120.239
N1	C6	C5	126.468	N1	C6	H11	116.742
C2	N1	C6	118.492	C2	C3	C4	115.349
C2	C3	H8	107.613	C2	C3	H12	107.443
C3	C2	O7	120.629	C3	C4	C5	120.004
C3	C4	H9	118.297	C4	C3	H8	111.148
C4	C3	H12	109.484	C4	C5	C6	118.897
C4	C5	H10	122.694	C5	C4	H9	121.695
C5	C6	H11	116.789	C6	C5	H10	118.386
H8	C3	H12	105.263

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

using model chemistry: TPSSh/6-31+G**

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	-0.130
2	C	0.108
3	C	-0.254
4	C	-0.118
5	C	0.101
6	C	-0.234
7	O	-0.384
8	H	0.207
9	H	0.171
10	H	0.164
11	H	0.156
12	H	0.213

	x	y	z	Total
	-4.894	2.367	0.489	5.458
CHELPG
AIM
ESP

	x	y	z
x	12.472	0.288	0.027
y	0.288	10.855	0.037
z	0.027	0.037	6.145

<r²>	176.889
(<r²>)^1/2	13.300

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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