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	hartrees
Energy at 0K	-323.438164
Energy at 298.15K	-323.444426
HF Energy	-323.438164
Nuclear repulsion energy	272.387084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3083	23.86
2	A'	3191	3052	1.74
3	A'	3153	3016	13.33
4	A'	3043	2911	2.79
5	A'	1829	1750	212.05
6	A'	1727	1652	18.53
7	A'	1664	1592	3.92
8	A'	1433	1370	0.48
9	A'	1408	1347	26.02
10	A'	1366	1306	1.92
11	A'	1342	1283	8.60
12	A'	1257	1202	5.47
13	A'	1227	1174	3.62
14	A'	1038	993	15.09
15	A'	974	932	7.12
16	A'	945	904	5.27
17	A'	750	718	12.53
18	A'	594	568	4.45
19	A'	506	484	14.87
20	A'	450	430	14.29
21	A"	3075	2941	0.83
22	A"	1199	1147	4.13
23	A"	1011	967	1.59
24	A"	990	947	0.32
25	A"	876	838	0.46
26	A"	781	747	32.68
27	A"	555	530	8.87
28	A"	438	419	19.63
29	A"	279	267	1.94
30	A"	49	47	5.80

Atom	x (Å)	y (Å)	z (Å)
N1	1.314	-1.021	0.000
C2	1.256	0.255	0.000
C3	0.000	1.052	0.000
C4	-1.293	0.272	0.000
C5	-1.105	-1.208	0.000
C6	0.111	-1.753	0.000
O7	0.036	2.262	0.000
H8	2.185	0.823	0.000
H9	-1.879	0.593	0.870
H10	-1.984	-1.843	0.000
H11	0.250	-2.827	0.000
H12	-1.879	0.593	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2777	2.4549	2.9103	2.4262	1.4083	3.5233	2.0394	3.6818	3.3986	2.0962	3.6818
C2	1.2777		1.4880	2.5496	2.7779	2.3122	2.3488	1.0884	3.2712	3.8602	3.2426	3.2712
C3	2.4549	1.4880		1.5102	2.5159	2.8080	1.2104	2.1972	2.1210	3.5098	3.8877	2.1210
C4	2.9103	2.5496	1.5102		1.4919	2.4645	2.3933	3.5215	1.0970	2.2251	3.4622	1.0970
C5	2.4262	2.7779	2.5159	1.4919		1.3327	3.6530	3.8663	2.1443	1.0843	2.1115	2.1443
C6	1.4083	2.3122	2.8080	2.4645	1.3327		4.0163	3.3074	3.1969	2.0966	1.0828	3.1969
O7	3.5233	2.3488	1.2104	2.3933	3.6530	4.0163		2.5863	2.6857	4.5754	5.0940	2.6857
H8	2.0394	1.0884	2.1972	3.5215	3.8663	3.3074	2.5863		4.1625	4.9483	4.1313	4.1625
H9	3.6818	3.2712	2.1210	1.0970	2.1443	3.1969	2.6857	4.1625		2.5886	4.1212	1.7407
H10	3.3986	3.8602	3.5098	2.2251	1.0843	2.0966	4.5754	4.9483	2.5886		2.4409	2.5886
H11	2.0962	3.2426	3.8877	3.4622	2.1115	1.0828	5.0940	4.1313	4.1212	2.4409		4.1212
H12	3.6818	3.2712	2.1210	1.0970	2.1443	3.1969	2.6857	4.1625	1.7407	2.5886	4.1212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.978	N1	C2	H8	118.850
N1	C6	C5	124.513	N1	C6	H11	113.949
C2	N1	C6	118.740	C2	C3	C4	116.496
C2	C3	O7	120.672	C3	C2	H8	116.172
C3	C4	C5	113.866	C3	C4	H9	107.832
C3	C4	H12	107.832	C4	C3	O7	122.832
C4	C5	C6	121.406	C4	C5	H10	118.620
C5	C4	H9	110.924	C5	C4	H12	110.924
C5	C6	H11	121.537	C6	C5	H10	119.974
H9	C4	H12	105.016

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

using model chemistry: wB97X-D/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	-0.273
2	C	0.029
3	C	0.143
4	C	-0.199
5	C	-0.201
6	C	0.023
7	O	-0.297
8	H	0.150
9	H	0.179
10	H	0.131
11	H	0.136
12	H	0.179

	x	y	z	Total
	-2.204	-1.775	0.000	2.830
CHELPG
AIM
ESP

	x	y	z
x	9.939	0.551	0.000
y	0.551	11.128	0.000
z	0.000	0.000	4.869

<r²>	178.329
(<r²>)^1/2	13.354

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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