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	hartrees
Energy at 0K	-323.369819
Energy at 298.15K	-323.376045
Nuclear repulsion energy	272.052517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3096	4.68
2	A'	3193	3069	9.43
3	A'	3136	3014	30.07
4	A'	3049	2931	2.67
5	A'	1802	1732	209.08
6	A'	1733	1666	16.66
7	A'	1668	1604	10.52
8	A'	1420	1365	24.44
9	A'	1388	1334	0.11
10	A'	1354	1302	20.97
11	A'	1320	1269	14.39
12	A'	1249	1200	10.08
13	A'	1140	1096	7.05
14	A'	1042	1002	28.86
15	A'	980	942	3.19
16	A'	945	908	11.43
17	A'	770	740	11.04
18	A'	554	532	5.01
19	A'	510	491	9.76
20	A'	440	423	15.89
21	A"	3079	2959	0.21
22	A"	1218	1171	3.96
23	A"	1031	991	0.12
24	A"	991	953	0.82
25	A"	914	879	2.93
26	A"	783	753	29.88
27	A"	535	514	0.39
28	A"	459	442	2.78
29	A"	258	248	2.64
30	A"	53	51	11.94

Atom	x (Å)	y (Å)	z (Å)
N1	-1.156	-1.238	0.000
C2	-1.250	0.201	0.000
C3	0.000	1.059	0.000
C4	1.277	0.335	0.000
C5	1.272	-1.011	0.000
C6	0.012	-1.755	0.000
O7	-0.063	2.274	0.000
H8	-1.866	0.499	0.866
H9	2.192	0.930	0.000
H10	2.205	-1.579	0.000
H11	0.071	-2.851	0.000
H12	-1.866	0.499	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4423	2.5720	2.8975	2.4389	1.2774	3.6787	2.0672	3.9885	3.3781	2.0261	2.0672
C2	1.4423		1.5166	2.5311	2.7985	2.3281	2.3891	1.1036	3.5184	3.8868	3.3253	1.1036
C3	2.5720	1.5166		1.4684	2.4298	2.8145	1.2168	2.1321	2.1956	3.4385	3.9106	2.1321
C4	2.8975	2.5311	1.4684		1.3456	2.4430	2.3579	3.2647	1.0910	2.1270	3.4062	3.2647
C5	2.4389	2.7985	2.4298	1.3456		1.4635	3.5464	3.5889	2.1474	1.0922	2.1973	3.5889
C6	1.2774	2.3281	2.8145	2.4430	1.4635		4.0303	3.0596	3.4582	2.1997	1.0971	3.0596
O7	3.6787	2.3891	1.2168	2.3579	3.5464	4.0303		2.6740	2.6257	4.4717	5.1268	2.6740
H8	2.0672	1.1036	2.1321	3.2647	3.5889	3.0596	2.6740		4.1716	4.6523	3.9655	1.7315
H9	3.9885	3.5184	2.1956	1.0910	2.1474	3.4582	2.6257	4.1716		2.5090	4.3347	4.1716
H10	3.3781	3.8868	3.4385	2.1270	1.0922	2.1997	4.4717	4.6523	2.5090		2.4839	4.6523
H11	2.0261	3.3253	3.9106	3.4062	2.1973	1.0971	5.1268	3.9655	4.3347	2.4839		3.9655
H12	2.0672	1.1036	2.1321	3.2647	3.5889	3.0596	2.6740	1.7315	4.1716	4.6523	3.9655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.721	N1	C2	H8	107.838
N1	C2	H12	107.838	N1	C6	C5	125.561
N1	C6	H11	116.938	C2	N1	C6	117.614
C2	C3	C4	115.968	C2	C3	O7	121.480
C3	C2	H8	107.883	C3	C2	H12	107.883
C3	C4	C5	119.352	C3	C4	H9	117.393
C4	C3	O7	122.552	C4	C5	C6	120.783
C4	C5	H10	121.155	C5	C4	H9	123.256
C5	C6	H11	117.501	C6	C5	H10	118.062
H8	C2	H12	103.342

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

using model chemistry: B1B95/cc-pVDZ

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	-0.218
2	C	0.088
3	C	0.008
4	C	0.046
5	C	-0.022
6	C	0.101
7	O	-0.224
8	H	0.083
9	H	0.017
10	H	0.012
11	H	0.026
12	H	0.083

	x	y	z	Total
	1.532	-2.172	0.000	2.658
CHELPG
AIM
ESP

	x	y	z
x	9.587	-0.583	0.000
y	-0.583	11.446	0.000
z	0.000	0.000	4.472

<r²>	178.324
(<r²>)^1/2	13.354

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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