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	hartrees
Energy at 0K	-323.140202
Energy at 298.15K	-323.146566
HF Energy	-322.817854
Nuclear repulsion energy	270.961194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3077	5.25
2	A	3200	3037	10.32
3	A	3176	3015	22.33
4	A	3075	2918	5.61
5	A	3053	2898	7.33
6	A	1759	1670	172.40
7	A	1701	1615	22.19
8	A	1687	1601	11.16
9	A	1481	1406	13.38
10	A	1443	1370	10.53
11	A	1402	1331	3.26
12	A	1371	1301	3.25
13	A	1307	1240	12.42
14	A	1268	1204	0.08
15	A	1184	1124	2.75
16	A	1033	981	5.61
17	A	1033	980	8.69
18	A	993	942	11.46
19	A	978	928	17.13
20	A	939	891	1.84
21	A	899	853	5.72
22	A	807	766	25.87
23	A	773	734	5.95
24	A	590	560	7.17
25	A	576	546	5.10
26	A	521	494	7.30
27	A	441	419	20.13
28	A	375	356	12.09
29	A	309	293	9.56
30	A	118	112	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.001	-1.307	-0.000
C2	0.274	-1.231	-0.000
C3	1.097	0.032	-0.000
C4	0.313	1.280	-0.000
C5	-1.030	1.219	0.000
C6	-1.777	-0.081	0.000
O7	2.319	-0.014	0.000
H8	0.860	-2.153	-0.000
H9	0.864	2.215	-0.000
H10	-1.633	2.126	-0.000
H11	-2.447	-0.123	-0.869
H12	-2.446	-0.123	0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2769	2.4885	2.9013	2.5263	1.4507	3.5619	2.0442	3.9851	3.4908	2.0608	2.0608
C2	1.2769		1.5079	2.5120	2.7764	2.3516	2.3794	1.0922	3.4967	3.8614	3.0635	3.0635
C3	2.4885	1.5079		1.4742	2.4364	2.8764	1.2224	2.1979	2.1954	3.4407	3.6520	3.6519
C4	2.9013	2.5120	1.4742		1.3445	2.4943	2.3874	3.4767	1.0854	2.1215	3.2155	3.2155
C5	2.5263	2.7764	2.4364	1.3445		1.4999	3.5690	3.8662	2.1403	1.0888	2.1365	2.1365
C6	1.4507	2.3516	2.8764	2.4943	1.4999		4.0962	3.3537	3.5001	2.2124	1.0981	1.0981
O7	3.5619	2.3794	1.2224	2.3874	3.5690	4.0962		2.5887	2.6619	4.4941	4.8450	4.8449
H8	2.0442	1.0922	2.1979	3.4767	3.8662	3.3537	2.5887		4.3682	4.9526	3.9761	3.9761
H9	3.9851	3.4967	2.1954	1.0854	2.1403	3.5001	2.6619	4.3682		2.4987	4.1456	4.1455
H10	3.4908	3.8614	3.4407	2.1215	1.0888	2.2124	4.4941	4.9526	2.4987		2.5454	2.5454
H11	2.0608	3.0635	3.6520	3.2155	2.1365	1.0981	4.8450	3.9761	4.1456	2.5454		1.7390
H12	2.0608	3.0635	3.6519	3.2155	2.1365	1.0981	4.8449	3.9761	4.1455	2.5454	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.460	N1	C2	H8	119.071
N1	C6	C5	117.780	N1	C6	H11	107.095
N1	C6	H12	107.094	C2	N1	C6	118.981
C2	C3	C4	114.777	C2	C3	O7	120.903
C3	N1	H8	57.005	C3	C4	C5	119.549
C3	C4	H9	117.313	C4	C3	O7	124.320
C4	C5	C6	122.453	C4	C5	H10	121.002
C5	C4	H9	123.138	C5	C6	H11	109.674
C5	C6	H12	109.674	C6	C5	H10	116.545
H11	C6	H12	104.710

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)

using model chemistry: B2PLYP/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	-0.393
2	C	0.014
3	C	0.440
4	C	-0.181
5	C	-0.149
6	C	-0.182
7	O	-0.518
8	H	0.194
9	H	0.191
10	H	0.184
11	H	0.200
12	H	0.200

	x	y	z
x	12.521	-0.575	-0.000
y	-0.575	8.084	0.000
z	-0.000	0.000	4.175

<r²>	180.594
(<r²>)^1/2	13.439

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)