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	hartrees
Energy at 0K	-323.481460
Energy at 298.15K	-323.487761
Nuclear repulsion energy	271.873372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3091	7.16
2	A'	3181	3054	10.63
3	A'	3106	2982	44.35
4	A'	3008	2888	6.29
5	A'	1796	1724	243.10
6	A'	1731	1662	77.36
7	A'	1681	1614	51.68
8	A'	1459	1401	14.46
9	A'	1433	1376	19.27
10	A'	1417	1361	34.99
11	A'	1383	1328	7.96
12	A'	1236	1187	57.30
13	A'	1150	1104	38.96
14	A'	1003	963	1.78
15	A'	957	919	17.87
16	A'	891	856	6.14
17	A'	778	747	7.98
18	A'	592	569	0.23
19	A'	545	524	2.16
20	A'	471	453	3.53
21	A"	3023	2903	5.50
22	A"	1210	1162	0.00
23	A"	1035	994	2.29
24	A"	1003	963	4.64
25	A"	874	839	22.42
26	A"	796	765	16.71
27	A"	609	585	3.93
28	A"	372	357	1.52
29	A"	307	295	3.62
30	A"	72	69	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.262	0.400	0.000
C2	0.000	1.084	0.000
C3	1.249	0.287	0.000
C4	1.229	-1.052	0.000
C5	-0.068	-1.794	0.000
C6	-1.263	-0.879	0.000
O7	0.019	2.300	0.000
H8	2.173	0.858	0.000
H9	2.151	-1.630	0.000
H10	-0.139	-2.468	0.870
H11	-2.241	-1.371	0.000
H12	-0.139	-2.468	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4352	2.5134	2.8830	2.4975	1.2791	2.2912	3.4648	3.9708	3.2005	2.0241	3.2005
C2	1.4352		1.4816	2.4641	2.8784	2.3340	1.2164	2.1843	3.4628	3.6592	3.3242	3.6592
C3	2.5134	1.4816		1.3392	2.4626	2.7692	2.3594	1.0857	2.1186	3.2047	3.8640	3.2047
C4	2.8830	2.4641	1.3392		1.4941	2.4975	3.5639	2.1303	1.0882	2.1518	3.4844	2.1518
C5	2.4975	2.8784	2.4626	1.4941		1.5045	4.0947	3.4716	2.2249	1.1026	2.2134	1.1026
C6	1.2791	2.3340	2.7692	2.4975	1.5045		3.4276	3.8494	3.4951	2.1318	1.0951	2.1318
O7	2.2912	1.2164	2.3594	3.5639	4.0947	3.4276		2.5923	4.4713	4.8491	4.3111	4.8491
H8	3.4648	2.1843	1.0857	2.1303	3.4716	3.8494	2.5923		2.4881	4.1421	4.9446	4.1421
H9	3.9708	3.4628	2.1186	1.0882	2.2249	3.4951	4.4713	2.4881		2.5881	4.3992	2.5881
H10	3.2005	3.6592	3.2047	2.1518	1.1026	2.1318	4.8491	4.1421	2.5881		2.5256	1.7395
H11	2.0241	3.3242	3.8640	3.4844	2.2134	1.0951	4.3111	4.9446	4.3992	2.5256		2.5256
H12	3.2005	3.6592	3.2047	2.1518	1.1026	2.1318	4.8491	4.1421	2.5881	1.7395	2.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.009	N1	C2	O7	119.325
N1	C6	C5	127.402	N1	C6	H11	116.763
C2	N1	C6	118.493	C2	C3	C4	121.671
C2	C3	H8	115.741	C3	C2	O7	121.666
C3	C4	C5	120.630	C3	C4	H9	121.225
C4	C3	H8	122.588	C4	C5	C6	112.794
C4	C5	H10	111.025	C4	C5	H12	111.025
C5	C4	H9	118.145	C5	C6	H11	115.835
C6	C5	H10	108.728	C6	C5	H12	108.728
H10	C5	H12	104.150

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: B3LYP/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	-0.394
2	C	0.526
3	C	-0.149
4	C	-0.098
5	C	-0.372
6	C	0.085
7	O	-0.447
8	H	0.157
9	H	0.155
10	H	0.191
11	H	0.156
12	H	0.191

	x	y	z	Total
	1.473	-5.461	0.000	5.656
CHELPG
AIM
ESP

	x	y	z
x	8.123	0.417	0.000
y	0.417	12.558	0.000
z	0.000	0.000	4.205

<r²>	179.324
(<r²>)^1/2	13.391

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)