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	hartrees
Energy at 0K	-323.131719
Energy at 298.15K	-323.138116
Nuclear repulsion energy	271.978636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3081	4.94
2	A	3195	3038	10.23
3	A	3167	3012	23.18
4	A	3057	2907	3.76
5	A	3037	2888	6.33
6	A	1812	1723	228.09
7	A	1748	1663	17.98
8	A	1711	1627	11.27
9	A	1450	1379	15.80
10	A	1439	1369	15.54
11	A	1397	1328	3.59
12	A	1362	1295	3.73
13	A	1300	1237	10.75
14	A	1259	1197	0.07
15	A	1175	1117	2.24
16	A	1044	993	11.60
17	A	1037	986	1.58
18	A	996	947	18.91
19	A	978	930	16.75
20	A	942	896	0.39
21	A	910	866	6.28
22	A	815	775	25.59
23	A	782	744	5.62
24	A	589	560	9.20
25	A	577	548	4.95
26	A	523	497	8.03
27	A	442	420	20.27
28	A	378	360	13.09
29	A	320	304	9.77
30	A	122	116	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	-0.997	-1.301	-0.000
C2	0.272	-1.227	-0.000
C3	1.094	0.032	-0.000
C4	0.312	1.277	-0.000
C5	-1.027	1.215	0.000
C6	-1.767	-0.082	0.000
O7	2.309	-0.015	0.000
H8	0.857	-2.151	-0.000
H9	0.864	2.213	-0.000
H10	-1.632	2.122	-0.000
H11	-2.440	-0.124	-0.869
H12	-2.439	-0.124	0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2709	2.4799	2.8921	2.5169	1.4420	3.5472	2.0393	3.9772	3.4822	2.0547	2.0547
C2	1.2709		1.5036	2.5043	2.7658	2.3380	2.3701	1.0938	3.4907	3.8522	3.0530	3.0530
C3	2.4799	1.5036		1.4700	2.4283	2.8631	1.2161	2.1956	2.1931	3.4347	3.6420	3.6419
C4	2.8921	2.5043	1.4700		1.3407	2.4844	2.3786	3.4709	1.0867	2.1198	3.2083	3.2083
C5	2.5169	2.7658	2.4283	1.3407		1.4938	3.5556	3.8573	2.1385	1.0903	2.1322	2.1322
C6	1.4420	2.3380	2.8631	2.4844	1.4938		4.0765	3.3413	3.4920	2.2088	1.0999	1.0999
O7	3.5472	2.3701	1.2161	2.3786	3.5556	4.0765		2.5818	2.6560	4.4832	4.8286	4.8285
H8	2.0393	1.0938	2.1956	3.4709	3.8573	3.3413	2.5818		4.3639	4.9450	3.9659	3.9659
H9	3.9772	3.4907	2.1931	1.0867	2.1385	3.4920	2.6560	4.3639		2.4977	4.1397	4.1396
H10	3.4822	3.8522	3.4347	2.1198	1.0903	2.2088	4.4832	4.9450	2.4977		2.5411	2.5411
H11	2.0547	3.0530	3.6420	3.2083	2.1322	1.0999	4.8286	3.9659	4.1397	2.5411		1.7389
H12	2.0547	3.0530	3.6419	3.2083	2.1322	1.0999	4.8285	3.9659	4.1396	2.5411	1.7389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.517	N1	C2	H8	118.993
N1	C6	C5	118.020	N1	C6	H11	107.095
N1	C6	H12	107.094	C2	N1	C6	118.906
C2	C3	C4	114.741	C2	C3	O7	120.894
C3	N1	H8	57.139	C3	C4	C5	119.462
C3	C4	H9	117.356	C4	C3	O7	124.364
C4	C5	C6	122.353	C4	C5	H10	121.039
C5	C4	H9	123.182	C5	C6	H11	109.650
C5	C6	H12	109.650	C6	C5	H10	116.608
H11	C6	H12	104.460

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

using model chemistry: HSEh1PBE/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	-0.355
2	C	-0.012
3	C	0.404
4	C	-0.174
5	C	-0.156
6	C	-0.247
7	O	-0.479
8	H	0.197
9	H	0.194
10	H	0.188
11	H	0.220
12	H	0.220

	x	y	z	Total
	-3.170	1.865	0.000	3.678
CHELPG
AIM
ESP

	x	y	z
x	12.666	-0.571	-0.000
y	-0.571	8.166	0.000
z	-0.000	0.000	4.214

<r²>	179.089
(<r²>)^1/2	13.382

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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