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	hartrees
Energy at 0K	-323.297559
Energy at 298.15K	-323.303729
HF Energy	-323.297559
Nuclear repulsion energy	271.883786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3102	19.50
2	A	3126	3072	8.43
3	A	3064	3012	40.40
4	A	3051	2998	1.72
5	A	2948	2897	1.26
6	A	1727	1697	241.81
7	A	1650	1622	59.75
8	A	1537	1511	131.27
9	A	1398	1374	21.09
10	A	1386	1362	28.66
11	A	1372	1349	17.11
12	A	1290	1268	2.09
13	A	1178	1158	21.74
14	A	1145	1126	11.88
15	A	1109	1090	41.11
16	A	987	970	2.49
17	A	980	963	3.85
18	A	962	945	9.30
19	A	948	931	20.11
20	A	937	921	3.01
21	A	893	877	5.54
22	A	752	739	5.09
23	A	684	672	58.14
24	A	599	589	1.83
25	A	563	554	0.04
26	A	516	507	1.12
27	A	455	447	1.90
28	A	417	410	6.34
29	A	261	256	2.35
30	A	76	74	3.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.367	-1.278	0.201
C2	1.045	-0.042	0.025
C3	0.259	1.253	0.251
C4	-1.198	1.138	-0.083
C5	-1.758	-0.088	-0.199
C6	-0.928	-1.265	0.055
O7	2.229	-0.026	-0.281
H8	0.756	2.063	-0.300
H9	-1.786	2.050	-0.199
H10	-2.817	-0.225	-0.417
H11	-1.435	-2.233	0.147
H12	0.358	1.519	1.321

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4201	2.5331	2.8928	2.4687	1.3036	2.2944	3.4001	3.9840	3.4100	2.0408	3.0128
C2	1.4201		1.5313	2.5365	2.8123	2.3211	1.2229	2.1493	3.5272	3.8908	3.3113	2.1426
C3	2.5331	1.5313		1.4991	2.4635	2.7902	2.4077	1.0982	2.2407	3.4769	3.8769	1.1072
C4	2.8928	2.5365	1.4991		1.3532	2.4224	3.6242	2.1717	1.0913	2.1426	3.3876	2.1300
C5	2.4687	2.8123	2.4635	1.3532		1.4628	3.9883	3.3097	2.1382	1.0892	2.1969	3.0610
C6	1.3036	2.3211	2.7902	2.4224	1.4628		3.4078	3.7462	3.4338	2.2072	1.0968	3.3174
O7	2.2944	1.2229	2.4077	3.6242	3.9883	3.4078		2.5561	4.5205	5.0510	4.2987	2.9079
H8	3.4001	2.1493	1.0982	2.1717	3.3097	3.7462	2.5561		2.5435	4.2435	4.8428	1.7552
H9	3.9840	3.5272	2.2407	1.0913	2.1382	3.4338	4.5205	2.5435		2.5072	4.3115	2.6809
H10	3.4100	3.8908	3.4769	2.1426	1.0892	2.2072	5.0510	4.2435	2.5072		2.5019	4.0172
H11	2.0408	3.3113	3.8769	3.3876	2.1969	1.0968	4.2987	4.8428	4.3115	2.5019		4.3208
H12	3.0128	2.1426	1.1072	2.1300	3.0610	3.3174	2.9079	1.7552	2.6809	4.0172	4.3208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.774	N1	C2	O7	119.669
N1	C6	C5	126.555	N1	C6	H11	116.191
C2	N1	C6	117.634	C2	C3	C4	114.914
C2	C3	H8	108.151	C2	C3	H12	107.044
C3	C2	O7	120.714	C3	C4	C5	119.684
C3	C4	H9	118.760	C4	C3	H8	111.939
C4	C3	H12	109.077	C4	C5	C6	118.781
C4	C5	H10	122.334	C5	C4	H9	121.550
C5	C6	H11	117.254	C6	C5	H10	118.845
H8	C3	H12	105.161

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

using model chemistry: B97D3/6-31+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	-0.144
2	C	0.138
3	C	-0.284
4	C	-0.084
5	C	0.099
6	C	-0.211
7	O	-0.376
8	H	0.201
9	H	0.158
10	H	0.149
11	H	0.146
12	H	0.209

	x	y	z	Total
	-4.809	2.360	0.521	5.382
CHELPG
AIM
ESP

	x	y	z
x	12.884	0.271	0.045
y	0.271	11.214	0.037
z	0.045	0.037	6.357

<r²>	177.534
(<r²>)^1/2	13.324

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

using model chemistry: B97D3/6-31+G**

States and conformations

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