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	hartrees
Energy at 0K	-323.411376
Energy at 298.15K	-323.417563
Nuclear repulsion energy	272.840620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3080	33.51
2	A'	3185	3053	3.10
3	A'	3146	3016	19.91
4	A'	3038	2912	3.02
5	A'	1801	1726	206.27
6	A'	1711	1640	17.83
7	A'	1635	1568	6.76
8	A'	1429	1370	0.12
9	A'	1409	1351	27.94
10	A'	1364	1308	0.80
11	A'	1339	1284	8.00
12	A'	1252	1200	6.98
13	A'	1224	1173	2.94
14	A'	1036	993	14.52
15	A'	974	934	5.50
16	A'	942	903	5.94
17	A'	753	722	12.58
18	A'	586	562	4.08
19	A'	498	477	15.37
20	A'	439	420	13.64
21	A"	3063	2936	1.08
22	A"	1194	1145	4.10
23	A"	992	951	2.55
24	A"	979	939	0.36
25	A"	866	830	0.32
26	A"	766	734	32.56
27	A"	549	526	9.52
28	A"	425	408	16.74
29	A"	275	264	1.47
30	A"	51	48	6.13

Atom	x (Å)	y (Å)	z (Å)
N1	1.311	-1.021	0.000
C2	1.252	0.255	0.000
C3	0.000	1.056	0.000
C4	-1.288	0.267	0.000
C5	-1.102	-1.208	0.000
C6	0.116	-1.754	0.000
O7	0.032	2.265	0.000
H8	2.179	0.827	0.000
H9	-1.880	0.587	0.865
H10	-1.982	-1.843	0.000
H11	0.258	-2.828	0.000
H12	-1.880	0.587	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2777	2.4561	2.9004	2.4206	1.4016	3.5263	2.0416	3.6771	3.3942	2.0913	3.6771
C2	1.2777		1.4860	2.5397	2.7721	2.3078	2.3509	1.0894	3.2667	3.8550	3.2393	3.2667
C3	2.4561	1.4860		1.5104	2.5182	2.8119	1.2098	2.1915	2.1225	3.5116	3.8920	2.1225
C4	2.9004	2.5397	1.5104		1.4866	2.4603	2.3952	3.5122	1.0968	2.2208	3.4588	1.0968
C5	2.4206	2.7721	2.5182	1.4866		1.3349	3.6541	3.8614	2.1397	1.0848	2.1146	2.1397
C6	1.4016	2.3078	2.8119	2.4603	1.3349		4.0198	3.3039	3.1961	2.1002	1.0832	3.1961
O7	3.5263	2.3509	1.2098	2.3952	3.6541	4.0198		2.5844	2.6878	4.5754	5.0978	2.6878
H8	2.0416	1.0894	2.1915	3.5122	3.8614	3.3039	2.5844		4.1581	4.9442	4.1288	4.1581
H9	3.6771	3.2667	2.1225	1.0968	2.1397	3.1961	2.6878	4.1581		2.5815	4.1208	1.7310
H10	3.3942	3.8550	3.5116	2.2208	1.0848	2.1002	4.5754	4.9442	2.5815		2.4467	2.5815
H11	2.0913	3.2393	3.8920	3.4588	2.1146	1.0832	5.0978	4.1288	4.1208	2.4467		4.1208
H12	3.6771	3.2667	2.1225	1.0968	2.1397	3.1961	2.6878	4.1581	1.7310	2.5815	4.1208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.249	N1	C2	H8	118.982
N1	C6	C5	124.371	N1	C6	H11	114.009
C2	N1	C6	118.861	C2	C3	C4	115.903
C2	C3	O7	121.059	C3	C2	H8	115.769
C3	C4	C5	114.331	C3	C4	H9	107.945
C3	C4	H12	107.945	C4	C3	O7	123.039
C4	C5	C6	121.284	C4	C5	H10	118.630
C5	C4	H9	110.935	C5	C4	H12	110.935
C5	C6	H11	121.620	C6	C5	H10	120.086
H9	C4	H12	104.198

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

using model chemistry: B1B95/6-311G*

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	-0.266
2	C	-0.090
3	C	0.253
4	C	-0.515
5	C	-0.236
6	C	-0.072
7	O	-0.301
8	H	0.235
9	H	0.275
10	H	0.218
11	H	0.224
12	H	0.275

	x	y	z	Total
	-2.207	-1.834	0.000	2.869
CHELPG
AIM
ESP

	x	y	z
x	10.038	0.626	0.000
y	0.626	11.279	0.000
z	0.000	0.000	4.785

<r²>	177.717
(<r²>)^1/2	13.331

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

using model chemistry: B1B95/6-311G*

States and conformations

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