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	hartrees
Energy at 0K	-323.364322
Energy at 298.15K	-323.370534
Nuclear repulsion energy	272.159213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3089	4.45
2	A	3201	3062	10.67
3	A	3156	3019	27.96
4	A	3087	2953	0.02
5	A	3055	2923	3.33
6	A	1785	1707	248.49
7	A	1733	1658	24.56
8	A	1660	1588	10.73
9	A	1431	1369	23.19
10	A	1405	1344	3.94
11	A	1383	1323	17.31
12	A	1332	1274	14.57
13	A	1263	1208	11.36
14	A	1232	1178	5.06
15	A	1154	1104	7.73
16	A	1042	997	28.93
17	A	1025	981	0.03
18	A	994	951	0.76
19	A	976	934	2.43
20	A	945	904	11.25
21	A	920	880	2.14
22	A	780	747	40.42
23	A	769	736	12.18
24	A	554	530	4.93
25	A	532	509	0.28
26	A	513	491	11.15
27	A	461	441	2.44
28	A	442	423	16.81
29	A	256	245	2.58
30	A	53	50	13.65

Atom	x (Å)	y (Å)	z (Å)
N1	1.195	-1.197	-0.000
C2	-0.247	-1.246	-0.000
C3	-1.055	0.038	-0.000
C4	-0.289	1.289	-0.000
C5	1.055	1.235	0.000
C6	1.756	-0.050	-0.000
O7	-2.276	0.016	0.000
H8	-0.562	-1.843	0.865
H9	-0.846	2.221	0.000
H10	1.653	2.142	0.000
H11	2.845	-0.031	0.000
H12	-0.562	-1.843	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4426	2.5666	2.8958	2.4358	1.2771	3.6764	2.0623	3.9806	3.3699	2.0207	2.0623
C2	1.4426		1.5168	2.5355	2.8013	2.3325	2.3891	1.0974	3.5178	3.8837	3.3222	1.0974
C3	2.5666	1.5168		1.4671	2.4258	2.8120	1.2207	2.1281	2.1929	3.4292	3.9009	2.1281
C4	2.8958	2.5355	1.4671		1.3454	2.4444	2.3593	3.2611	1.0848	2.1211	3.4014	3.2612
C5	2.4358	2.8013	2.4258	1.3454		1.4631	3.5464	3.5828	2.1411	1.0863	2.1927	3.5829
C6	1.2771	2.3325	2.8120	2.4444	1.4631		4.0318	3.0557	3.4528	2.1936	1.0898	3.0557
O7	3.6764	2.3891	1.2207	2.3593	3.5464	4.0318		2.6720	2.6277	4.4667	5.1211	2.6723
H8	2.0623	1.0974	2.1281	3.2611	3.5828	3.0557	2.6720		4.1644	4.6403	3.9551	1.7296
H9	3.9806	3.5178	2.1929	1.0848	2.1411	3.4528	2.6277	4.1644		2.5000	4.3236	4.1646
H10	3.3699	3.8837	3.4292	2.1211	1.0863	2.1936	4.4667	4.6403	2.5000		2.4782	4.6405
H11	2.0207	3.3222	3.9009	3.4014	2.1927	1.0898	5.1211	3.9551	4.3236	2.4782		3.9552
H12	2.0623	1.0974	2.1281	3.2612	3.5829	3.0557	2.6723	1.7296	4.1646	4.6405	3.9552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.261	N1	C2	H8	107.796
N1	C2	H12	107.795	N1	C6	C5	125.340
N1	C6	H11	117.022	C2	N1	C6	117.978
C2	C3	C4	116.348	C2	C3	O7	121.175
C3	C2	H8	107.912	C3	C2	H12	107.913
C3	C4	C5	119.130	C3	C4	H9	117.693
C4	C3	O7	122.477	C4	C5	C6	120.942
C4	C5	H10	121.085	C5	C4	H9	123.176
C5	C6	H11	117.638	C6	C5	H10	117.973
H8	C2	H12	104.008

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: B1B95/6-31+G**

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	-0.113
2	C	-0.330
3	C	0.183
4	C	-0.056
5	C	0.120
6	C	-0.271
7	O	-0.448
8	H	0.212
9	H	0.174
10	H	0.166
11	H	0.151
12	H	0.212

	x	y	z	Total
	2.584	1.716	-0.001	3.101
CHELPG
AIM
ESP

	x	y	z
x	12.688	0.374	-0.000
y	0.374	10.406	0.000
z	-0.000	0.000	5.803

<r²>	178.850
(<r²>)^1/2	13.373

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)