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	hartrees
Energy at 0K	-321.554555
Energy at 298.15K	-321.560882
Nuclear repulsion energy	272.286844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3102	7.87
2	A	3210	3066	2.90
3	A	3155	3013	34.84
4	A	3130	2989	0.11
5	A	3023	2887	0.64
6	A	1774	1694	159.33
7	A	1712	1635	42.90
8	A	1587	1515	116.55
9	A	1461	1395	32.09
10	A	1446	1381	9.66
11	A	1427	1363	16.41
12	A	1338	1278	7.76
13	A	1246	1190	11.35
14	A	1225	1170	0.47
15	A	1117	1067	58.74
16	A	1043	996	1.81
17	A	1035	989	1.98
18	A	997	952	2.95
19	A	969	926	51.87
20	A	960	916	1.64
21	A	936	894	4.51
22	A	754	720	17.34
23	A	737	704	56.90
24	A	619	591	1.41
25	A	576	550	0.27
26	A	529	505	1.21
27	A	463	443	2.54
28	A	445	425	2.61
29	A	272	260	3.14
30	A	70	67	2.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.347	-1.276	0.164
C2	1.052	-0.042	0.014
C3	0.266	1.249	0.223
C4	-1.197	1.132	-0.080
C5	-1.766	-0.075	-0.170
C6	-0.941	-1.259	0.053
O7	2.251	-0.038	-0.237
H8	0.747	2.032	-0.370
H9	-1.772	2.045	-0.186
H10	-2.822	-0.205	-0.362
H11	-1.457	-2.212	0.147
H12	0.383	1.543	1.279

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4294	2.5267	2.8708	2.4530	1.2927	2.3056	3.3741	3.9548	3.3863	2.0325	3.0316
C2	1.4294		1.5257	2.5386	2.8242	2.3358	1.2244	2.1303	3.5171	3.8959	3.3202	2.1357
C3	2.5267	1.5257		1.4980	2.4566	2.7885	2.4101	1.0934	2.2255	3.4627	3.8666	1.1031
C4	2.8708	2.5386	1.4980		1.3379	2.4088	3.6441	2.1616	1.0842	2.1236	3.3617	2.1240
C5	2.4530	2.8242	2.4566	1.3379		1.4603	4.0172	3.2855	2.1203	1.0814	2.1819	3.0556
C6	1.2927	2.3358	2.7885	2.4088	1.4603		3.4292	3.7226	3.4156	2.1962	1.0876	3.3331
O7	2.3056	1.2244	2.4101	3.6441	4.0172	3.4292		2.5618	4.5304	5.0770	4.3149	2.8790
H8	3.3741	2.1303	1.0934	2.1616	3.2855	3.7226	2.5618		2.5260	4.2123	4.8097	1.7581
H9	3.9548	3.5171	2.2255	1.0842	2.1203	3.4156	4.5304	2.5260		2.4892	4.2814	2.6539
H10	3.3863	3.8959	3.4627	2.1236	1.0814	2.1962	5.0770	4.2123	2.4892		2.4799	4.0028
H11	2.0325	3.3202	3.8666	3.3617	2.1819	1.0876	4.3149	4.8097	4.2814	2.4799		4.3320
H12	3.0316	2.1357	1.1031	2.1240	3.0556	3.3331	2.8790	1.7581	2.6539	4.0028	4.3320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.489	N1	C2	O7	120.447
N1	C6	C5	125.903	N1	C6	H11	117.021
C2	N1	C6	118.121	C2	C3	C4	114.184
C2	C3	H8	107.708	C2	C3	H12	107.579
C3	C2	O7	122.032	C3	C4	C5	119.950
C3	C4	H9	118.175	C4	C3	H8	112.111
C4	C3	H12	108.541	C4	C5	C6	118.760
C4	C5	H10	122.392	C5	C4	H9	121.842
C5	C6	H11	117.071	C6	C5	H10	118.800
H8	C3	H12	106.342

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

using model chemistry: B1B95/3-21G*

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	-0.520
2	C	0.591
3	C	-0.591
4	C	-0.141
5	C	-0.261
6	C	0.082
7	O	-0.431
8	H	0.276
9	H	0.238
10	H	0.227
11	H	0.246
12	H	0.285

	x	y	z	Total
	-4.268	2.379	0.421	4.904
CHELPG
AIM
ESP

	x	y	z
x	10.151	0.568	0.132
y	0.568	8.738	-0.001
z	0.132	-0.001	3.702

<r²>	177.104
(<r²>)^1/2	13.308

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

using model chemistry: B1B95/3-21G*

States and conformations

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