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	hartrees
Energy at 0K	-323.449588
Energy at 298.15K	-323.455991
HF Energy	-323.449588
Nuclear repulsion energy	274.312851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3087	10.71
2	A	3198	3059	4.16
3	A	3129	2993	33.27
4	A	3119	2984	1.78
5	A	3028	2896	1.23
6	A	1857	1776	296.84
7	A	1738	1663	62.13
8	A	1649	1577	127.06
9	A	1442	1379	28.57
10	A	1428	1366	33.49
11	A	1413	1352	8.38
12	A	1338	1280	5.53
13	A	1233	1179	38.92
14	A	1183	1131	5.54
15	A	1156	1105	38.10
16	A	1031	986	1.66
17	A	1020	975	2.58
18	A	1002	959	5.35
19	A	978	936	36.37
20	A	966	924	0.54
21	A	936	895	6.03
22	A	782	748	4.89
23	A	726	695	61.26
24	A	627	600	0.91
25	A	581	556	0.44
26	A	538	514	1.62
27	A	474	453	2.32
28	A	436	417	3.97
29	A	278	266	2.34
30	A	80	76	2.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.366	-1.279	0.175
C2	1.048	-0.041	0.072
C3	0.260	1.250	0.219
C4	-1.197	1.124	-0.074
C5	-1.749	-0.084	-0.174
C6	-0.911	-1.260	0.044
O7	2.200	-0.021	-0.271
H8	0.739	2.009	-0.404
H9	-1.788	2.027	-0.185
H10	-2.804	-0.224	-0.372
H11	-1.410	-2.227	0.115
H12	0.391	1.592	1.255

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4168	2.5316	2.8774	2.4534	1.2837	2.2683	3.3592	3.9621	3.3853	2.0142	3.0674
C2	1.4168		1.5197	2.5331	2.8073	2.3072	1.2028	2.1271	3.5189	3.8813	3.2895	2.1206
C3	2.5316	1.5197		1.4912	2.4432	2.7757	2.3711	1.0927	2.2270	3.4509	3.8589	1.0989
C4	2.8774	2.5331	1.4912		1.3325	2.4047	3.5905	2.1539	1.0848	2.1187	3.3635	2.1233
C5	2.4534	2.8073	2.4432	1.3325		1.4601	3.9506	3.2594	2.1121	1.0828	2.1883	3.0712
C6	1.2837	2.3072	2.7757	2.4047	1.4601		3.3637	3.6894	3.4103	2.1979	1.0902	3.3615
O7	2.2683	1.2028	2.3711	3.5905	3.9506	3.3637		2.5049	4.4842	5.0093	4.2484	2.8641
H8	3.3592	2.1271	1.0927	2.1539	3.2594	3.6894	2.5049		2.5364	4.1879	4.7783	1.7460
H9	3.9621	3.5189	2.2270	1.0848	2.1121	3.4103	4.4842	2.5364		2.4769	4.2816	2.6480
H10	3.3853	3.8813	3.4509	2.1187	1.0828	2.1979	5.0093	4.1879	2.4769		2.4886	4.0195
H11	2.0142	3.2895	3.8589	3.3635	2.1883	1.0902	4.2484	4.7783	4.2816	2.4886		4.3740
H12	3.0674	2.1206	1.0989	2.1233	3.0712	3.3615	2.8641	1.7460	2.6480	4.0195	4.3740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.070	N1	C2	O7	119.747
N1	C6	C5	126.687	N1	C6	H11	115.849
C2	N1	C6	117.296	C2	C3	C4	114.560
C2	C3	H8	107.905	C2	C3	H12	107.059
C3	C2	O7	120.689	C3	C4	C5	119.721
C3	C4	H9	118.809	C4	C3	H8	112.018
C4	C3	H12	109.187	C4	C5	C6	118.809
C4	C5	H10	122.277	C5	C4	H9	121.462
C5	C6	H11	117.461	C6	C5	H10	118.870
H8	C3	H12	105.626

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

using model chemistry: wB97X-D/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	-0.287
2	C	0.293
3	C	-0.299
4	C	-0.079
5	C	-0.178
6	C	0.074
7	O	-0.285
8	H	0.174
9	H	0.141
10	H	0.126
11	H	0.141
12	H	0.180

	x	y	z	Total
	-4.541	2.180	0.520	5.064
CHELPG
AIM
ESP

	x	y	z
x	10.837	0.562	0.159
y	0.562	9.676	0.045
z	0.159	0.045	5.080

<r²>	174.236
(<r²>)^1/2	13.200

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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