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	hartrees
Energy at 0K	-323.236706
Energy at 298.15K	-323.242957
HF Energy	-323.236706
Nuclear repulsion energy	273.119935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3085	23.45
2	A'	3184	3060	0.95
3	A'	3142	3020	12.04
4	A'	3033	2915	2.04
5	A'	1795	1725	210.25
6	A'	1707	1640	15.36
7	A'	1633	1569	7.46
8	A'	1428	1372	0.51
9	A'	1390	1336	28.84
10	A'	1361	1308	0.43
11	A'	1336	1284	8.09
12	A'	1255	1206	6.99
13	A'	1222	1174	1.77
14	A'	1039	999	12.39
15	A'	978	940	8.14
16	A'	945	908	4.79
17	A'	757	728	13.13
18	A'	592	569	4.32
19	A'	505	485	16.18
20	A'	445	428	13.71
21	A"	3057	2938	0.07
22	A"	1182	1136	4.42
23	A"	1007	968	1.83
24	A"	989	950	0.34
25	A"	869	835	0.56
26	A"	773	743	27.44
27	A"	550	529	8.82
28	A"	432	415	16.88
29	A"	279	268	1.85
30	A"	50	48	6.63

Atom	x (Å)	y (Å)	z (Å)
N1	1.309	-1.021	0.000
C2	1.256	0.250	0.000
C3	0.000	1.058	0.000
C4	-1.290	0.271	0.000
C5	-1.103	-1.207	0.000
C6	0.110	-1.755	0.000
O7	0.037	2.263	0.000
H8	2.179	0.829	0.000
H9	-1.875	0.588	0.870
H10	-1.984	-1.838	0.000
H11	0.253	-2.828	0.000
H12	-1.875	0.588	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2717	2.4567	2.9032	2.4193	1.4059	3.5218	2.0434	3.6725	3.3935	2.0930	3.6725
C2	1.2717		1.4935	2.5466	2.7725	2.3089	2.3537	1.0892	3.2673	3.8547	3.2367	3.2673
C3	2.4567	1.4935		1.5113	2.5193	2.8149	1.2058	2.1909	2.1197	3.5106	3.8937	2.1197
C4	2.9032	2.5466	1.5113		1.4904	2.4631	2.3937	3.5137	1.0950	2.2206	3.4619	1.0950
C5	2.4193	2.7725	2.5193	1.4904		1.3308	3.6527	3.8617	2.1396	1.0840	2.1126	2.1396
C6	1.4059	2.3089	2.8149	2.4631	1.3308		4.0186	3.3094	3.1921	2.0961	1.0822	3.1921
O7	3.5218	2.3537	1.2058	2.3937	3.6527	4.0186		2.5780	2.6865	4.5723	5.0953	2.6865
H8	2.0434	1.0892	2.1909	3.5137	3.8617	3.3094	2.5780		4.1532	4.9439	4.1323	4.1532
H9	3.6725	3.2673	2.1197	1.0950	2.1396	3.1921	2.6865	4.1532		2.5802	4.1176	1.7397
H10	3.3935	3.8547	3.5106	2.2206	1.0840	2.0961	4.5723	4.9439	2.5802		2.4460	2.5802
H11	2.0930	3.2367	3.8937	3.4619	2.1126	1.0822	5.0953	4.1323	4.1176	2.4460		4.1176
H12	3.6725	3.2673	2.1197	1.0950	2.1396	3.1921	2.6865	4.1532	1.7397	2.5802	4.1176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.161	N1	C2	H8	119.686
N1	C6	C5	124.231	N1	C6	H11	113.904
C2	N1	C6	119.070	C2	C3	C4	115.877
C2	C3	O7	121.001	C3	C2	H8	115.153
C3	C4	C5	114.129	C3	C4	H9	107.765
C3	C4	H12	107.765	C4	C3	O7	123.122
C4	C5	C6	121.532	C4	C5	H10	118.358
C5	C4	H9	110.771	C5	C4	H12	110.771
C5	C6	H11	121.865	C6	C5	H10	120.111
H9	C4	H12	105.191

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.133
2	C	-0.073
3	C	0.169
4	C	-0.137
5	C	-0.161
6	C	-0.068
7	O	-0.268
8	H	0.139
9	H	0.130
10	H	0.140
11	H	0.131
12	H	0.130

	x	y	z	Total
	-2.172	-1.889	0.000	2.879
CHELPG
AIM
ESP

	x	y	z
x	10.564	0.637	0.000
y	0.637	11.860	0.000
z	0.000	0.000	5.524

<r²>	177.544
(<r²>)^1/2	13.325

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)