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	hartrees
Energy at 0K	-323.418395
Energy at 298.15K	-323.424593
Nuclear repulsion energy	272.861639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3083	26.71
2	A'	3184	3057	1.56
3	A'	3140	3015	14.99
4	A'	3035	2914	2.26
5	A'	1799	1728	206.08
6	A'	1707	1639	16.68
7	A'	1633	1568	7.02
8	A'	1420	1363	0.28
9	A'	1392	1336	27.25
10	A'	1355	1301	0.77
11	A'	1331	1278	8.83
12	A'	1248	1198	6.87
13	A'	1218	1170	2.30
14	A'	1034	993	15.13
15	A'	973	934	5.76
16	A'	939	902	5.66
17	A'	753	723	12.49
18	A'	585	562	4.03
19	A'	498	478	15.46
20	A'	439	421	13.76
21	A"	3062	2940	0.48
22	A"	1180	1133	4.03
23	A"	998	958	2.18
24	A"	980	941	0.49
25	A"	864	829	0.40
26	A"	769	738	30.27
27	A"	547	525	8.72
28	A"	424	407	17.07
29	A"	275	264	1.48
30	A"	49	47	6.23

Atom	x (Å)	y (Å)	z (Å)
N1	1.311	-1.021	0.000
C2	1.252	0.255	0.000
C3	0.000	1.055	0.000
C4	-1.288	0.267	0.000
C5	-1.102	-1.208	0.000
C6	0.116	-1.754	0.000
O7	0.033	2.265	0.000
H8	2.178	0.829	0.000
H9	-1.878	0.587	0.867
H10	-1.982	-1.842	0.000
H11	0.256	-2.827	0.000
H12	-1.878	0.587	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2778	2.4556	2.9001	2.4205	1.4020	3.5258	2.0432	3.6749	3.3932	2.0919	3.6749
C2	1.2778		1.4860	2.5401	2.7725	2.3087	2.3507	1.0889	3.2650	3.8546	3.2399	3.2650
C3	2.4556	1.4860		1.5100	2.5176	2.8118	1.2100	2.1897	2.1207	3.5103	3.8911	2.1207
C4	2.9001	2.5401	1.5100		1.4864	2.4603	2.3949	3.5109	1.0965	2.2201	3.4576	1.0965
C5	2.4205	2.7725	2.5176	1.4864		1.3349	3.6537	3.8614	2.1389	1.0839	2.1134	2.1389
C6	1.4020	2.3087	2.8118	2.4603	1.3349		4.0198	3.3053	3.1947	2.0991	1.0824	3.1947
O7	3.5258	2.3507	1.2100	2.3949	3.6537	4.0198		2.5815	2.6865	4.5743	5.0971	2.6865
H8	2.0432	1.0889	2.1897	3.5109	3.8614	3.3053	2.5815		4.1545	4.9433	4.1309	4.1545
H9	3.6749	3.2650	2.1207	1.0965	2.1389	3.1947	2.6865	4.1545		2.5811	4.1183	1.7338
H10	3.3932	3.8546	3.5103	2.2201	1.0839	2.0991	4.5743	4.9433	2.5811		2.4445	2.5811
H11	2.0919	3.2399	3.8911	3.4576	2.1134	1.0824	5.0971	4.1309	4.1183	2.4445		4.1183
H12	3.6749	3.2650	2.1207	1.0965	2.1389	3.1947	2.6865	4.1545	1.7338	2.5811	4.1183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.189	N1	C2	H8	119.166
N1	C6	C5	124.337	N1	C6	H11	114.095
C2	N1	C6	118.900	C2	C3	C4	115.948
C2	C3	O7	121.023	C3	C2	H8	115.645
C3	C4	C5	114.326	C3	C4	H9	107.853
C3	C4	H12	107.853	C4	C3	O7	123.029
C4	C5	C6	121.300	C4	C5	H10	118.640
C5	C4	H9	110.901	C5	C4	H12	110.901
C5	C6	H11	121.567	C6	C5	H10	120.059
H9	C4	H12	104.477

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	-0.277
2	C	0.033
3	C	0.139
4	C	-0.207
5	C	-0.200
6	C	0.033
7	O	-0.297
8	H	0.147
9	H	0.184
10	H	0.128
11	H	0.133
12	H	0.184

	x	y	z	Total
	-2.212	-1.823	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	10.085	0.636	0.000
y	0.636	11.330	0.000
z	0.000	0.000	4.863

<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)