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	hartrees
Energy at 0K	-323.349229
Energy at 298.15K	-323.355225
HF Energy	-323.349229
Nuclear repulsion energy	270.686589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3088	38.92
2	A'	3106	3062	5.29
3	A'	3066	3022	24.45
4	A'	2962	2920	3.20
5	A'	1700	1676	189.39
6	A'	1628	1604	17.47
7	A'	1536	1514	8.62
8	A'	1386	1366	0.11
9	A'	1367	1347	27.52
10	A'	1327	1308	0.04
11	A'	1289	1270	6.97
12	A'	1207	1190	3.69
13	A'	1183	1166	7.68
14	A'	1008	994	11.02
15	A'	945	932	9.08
16	A'	910	897	4.68
17	A'	723	713	13.82
18	A'	576	568	4.54
19	A'	493	486	15.22
20	A'	435	429	11.44
21	A"	2984	2941	2.14
22	A"	1155	1139	3.30
23	A"	957	943	2.83
24	A"	947	933	0.05
25	A"	841	829	0.36
26	A"	736	726	28.48
27	A"	533	526	8.74
28	A"	399	393	14.03
29	A"	260	257	1.11
30	A"	22	22	6.40

Atom	x (Å)	y (Å)	z (Å)
N1	1.323	-1.027	0.000
C2	1.258	0.265	0.000
C3	0.000	1.067	0.000
C4	-1.296	0.260	0.000
C5	-1.107	-1.224	0.000
C6	0.126	-1.768	0.000
O7	0.021	2.289	0.000
H8	2.189	0.839	0.000
H9	-1.892	0.578	0.871
H10	-1.989	-1.864	0.000
H11	0.272	-2.846	0.000
H12	-1.892	0.578	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2934	2.4767	2.9183	2.4382	1.4079	3.5622	2.0571	3.6979	3.4164	2.1006	3.6979
C2	1.2934		1.4915	2.5534	2.7944	2.3264	2.3718	1.0941	3.2830	3.8822	3.2629	3.2830
C3	2.4767	1.4915		1.5261	2.5444	2.8372	1.2222	2.2007	2.1394	3.5417	3.9220	2.1394
C4	2.9183	2.5534	1.5261		1.4968	2.4770	2.4180	3.5324	1.1022	2.2345	3.4799	1.1022
C5	2.4382	2.7944	2.5444	1.4968		1.3474	3.6896	3.8885	2.1504	1.0895	2.1290	2.1504
C6	1.4079	2.3264	2.8372	2.4770	1.3474		4.0578	3.3244	3.2149	2.1172	1.0880	3.2149
O7	3.5622	2.3718	1.2222	2.4180	3.6896	4.0578		2.6080	2.7098	4.6133	5.1407	2.7098
H8	2.0571	1.0941	2.2007	3.5324	3.8885	3.3244	2.6080		4.1811	4.9760	4.1535	4.1811
H9	3.6979	3.2830	2.1394	1.1022	2.1504	3.2149	2.7098	4.1811		2.5944	4.1436	1.7412
H10	3.4164	3.8822	3.5417	2.2345	1.0895	2.1172	4.6133	4.9760	2.5944		2.4657	2.5944
H11	2.1006	3.2629	3.9220	3.4799	2.1290	1.0880	5.1407	4.1535	4.1436	2.4657		4.1436
H12	3.6979	3.2830	2.1394	1.1022	2.1504	3.2149	2.7098	4.1811	1.7412	2.5944	4.1436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.384	N1	C2	H8	118.812
N1	C6	C5	124.471	N1	C6	H11	113.970
C2	N1	C6	118.692	C2	C3	C4	115.853
C2	C3	O7	121.244	C3	C2	H8	115.804
C3	C4	C5	114.470	C3	C4	H9	107.882
C3	C4	H12	107.882	C4	C3	O7	122.903
C4	C5	C6	121.131	C4	C5	H10	118.698
C5	C4	H9	110.771	C5	C4	H12	110.771
C5	C6	H11	121.559	C6	C5	H10	120.171
H9	C4	H12	104.535

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

using model chemistry: B97D3/6-311G**

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	-0.258
2	C	0.035
3	C	0.130
4	C	-0.160
5	C	-0.176
6	C	0.037
7	O	-0.291
8	H	0.129
9	H	0.164
10	H	0.109
11	H	0.117
12	H	0.164

	x	y	z	Total
	-2.197	-1.885	0.000	2.895
CHELPG
AIM
ESP

	x	y	z
x	10.590	0.753	0.000
y	0.753	11.929	0.000
z	0.000	0.000	4.960

<r²>	180.329
(<r²>)^1/2	13.429

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

using model chemistry: B97D3/6-311G**

States and conformations

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