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	hartrees
Energy at 0K	-321.638900
Energy at 298.15K	-321.645704
Nuclear repulsion energy	274.351040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3042	4.16
2	A'	3304	3002	9.55
3	A'	3286	2986	19.52
4	A'	3163	2874	18.02
5	A'	1971	1791	390.72
6	A'	1895	1722	81.71
7	A'	1819	1653	10.51
8	A'	1574	1430	5.95
9	A'	1538	1398	8.64
10	A'	1514	1376	15.53
11	A'	1464	1330	1.78
12	A'	1389	1262	22.63
13	A'	1254	1139	4.56
14	A'	1098	998	9.56
15	A'	1045	950	26.08
16	A'	947	860	4.07
17	A'	811	737	6.52
18	A'	612	557	4.43
19	A'	555	504	8.50
20	A'	484	440	26.39
21	A"	3180	2889	8.08
22	A"	1366	1241	0.28
23	A"	1156	1050	3.53
24	A"	1097	996	26.98
25	A"	1042	947	0.32
26	A"	890	809	30.17
27	A"	657	597	7.43
28	A"	419	381	16.06
29	A"	354	321	9.88
30	A"	128	116	1.15

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	-1.011	0.000
C2	-1.240	0.235	0.000
C3	0.000	1.082	0.000
C4	1.270	0.347	0.000
C5	1.241	-0.973	0.000
C6	-0.030	-1.756	0.000
O7	-0.085	2.268	0.000
H8	-2.167	0.785	0.000
H9	2.178	0.917	0.000
H10	2.154	-1.542	0.000
H11	-0.048	-2.416	0.863
H12	-0.048	-2.416	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2468	2.4444	2.8730	2.5034	1.4394	3.4836	2.0114	3.9438	3.4572	2.0470	2.0470
C2	1.2468		1.5012	2.5118	2.7596	2.3301	2.3372	1.0783	3.4852	3.8313	3.0319	3.0319
C3	2.4444	1.5012		1.4673	2.4012	2.8388	1.1884	2.1878	2.1846	3.3956	3.6032	3.6032
C4	2.8730	2.5118	1.4673		1.3205	2.4727	2.3504	3.4650	1.0726	2.0862	3.1803	3.1803
C5	2.5034	2.7596	2.4012	1.3205		1.4934	3.5018	3.8354	2.1098	1.0759	2.1186	2.1186
C6	1.4394	2.3301	2.8388	2.4727	1.4934		4.0243	3.3203	3.4677	2.1951	1.0862	1.0862
O7	3.4836	2.3372	1.1884	2.3504	3.5018	4.0243		2.5563	2.6359	4.4194	4.7623	4.7623
H8	2.0114	1.0783	2.1878	3.4650	3.8354	3.3203	2.5563		4.3478	4.9085	3.9343	3.9343
H9	3.9438	3.4852	2.1846	1.0726	2.1098	3.4677	2.6359	4.3478		2.4595	4.0999	4.0999
H10	3.4572	3.8313	3.3956	2.0862	1.0759	2.1951	4.4194	4.9085	2.4595		2.5217	2.5217
H11	2.0470	3.0319	3.6032	3.1803	2.1186	1.0862	4.7623	3.9343	4.0999	2.5217		1.7260
H12	2.0470	3.0319	3.6032	3.1803	2.1186	1.0862	4.7623	3.9343	4.0999	2.5217	1.7260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.368	N1	C2	H8	119.601
N1	C6	C5	117.199	N1	C6	H11	107.464
N1	C6	H12	107.464	C2	N1	C6	120.148
C2	C3	C4	115.584	C2	C3	O7	120.231
C3	N1	H8	57.838	C3	C4	C5	118.839
C3	C4	H9	117.826	C4	C3	O7	124.185
C4	C5	C6	122.861	C4	C5	H10	120.702
C5	C4	H9	123.335	C5	C6	H11	109.413
C5	C6	H12	109.413	C6	C5	H10	116.437
H11	C6	H12	105.216

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: HF/6-311+G(3df,2p)

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	-1.213
2	C	0.340
3	C	0.792
4	C	0.097
5	C	-0.040
6	C	0.244
7	O	-0.891
8	H	0.133
9	H	0.138
10	H	0.120
11	H	0.140
12	H	0.140

	x	y	z	Total
	1.967	-3.264	0.000	3.811
CHELPG
AIM
ESP

	x	y	z
x	8.753	-0.540	0.000
y	-0.540	13.228	0.000
z	0.000	0.000	6.178

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)