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	hartrees
Energy at 0K	-323.442234
Energy at 298.15K	-323.448660
HF Energy	-323.442234
Nuclear repulsion energy	272.220673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3074	4.63
2	A'	3175	3037	8.70
3	A'	3142	3005	21.49
4	A'	3040	2908	6.46
5	A'	1819	1740	274.72
6	A'	1746	1671	19.84
7	A'	1712	1638	11.90
8	A'	1433	1371	10.59
9	A'	1427	1365	23.32
10	A'	1393	1332	3.48
11	A'	1354	1295	3.45
12	A'	1286	1230	13.39
13	A'	1174	1123	3.27
14	A'	1037	992	13.11
15	A'	975	932	17.44
16	A'	900	861	6.69
17	A'	769	736	7.42
18	A'	575	550	5.18
19	A'	524	501	8.19
20	A'	448	428	20.63
21	A"	3063	2929	4.27
22	A"	1263	1208	0.11
23	A"	1048	1002	1.97
24	A"	994	951	24.32
25	A"	944	903	0.08
26	A"	818	782	25.96
27	A"	595	569	10.77
28	A"	382	366	11.89
29	A"	313	299	10.27
30	A"	110	105	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	-1.276	-1.031	0.000
C2	-1.235	0.238	0.000
C3	0.000	1.081	0.000
C4	1.268	0.351	0.000
C5	1.247	-0.982	0.000
C6	-0.025	-1.759	0.000
O7	-0.087	2.292	0.000
H8	-2.176	0.787	0.000
H9	2.186	0.927	0.000
H10	2.172	-1.551	0.000
H11	-0.045	-2.431	0.867
H12	-0.045	-2.431	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2695	2.4681	2.8959	2.5235	1.4475	3.5301	2.0291	3.9779	3.4874	2.0559	2.0559
C2	1.2695		1.4959	2.5061	2.7655	2.3346	2.3541	1.0897	3.4904	3.8485	3.0479	3.0479
C3	2.4681	1.4959		1.4634	2.4109	2.8402	1.2142	2.1957	2.1919	3.4132	3.6183	3.6183
C4	2.8959	2.5061	1.4634		1.3336	2.4748	2.3673	3.4718	1.0836	2.1065	3.1970	3.1970
C5	2.5235	2.7655	2.4109	1.3336		1.4901	3.5356	3.8531	2.1276	1.0865	2.1265	2.1265
C6	1.4475	2.3346	2.8402	2.4748	1.4901		4.0517	3.3332	3.4788	2.2068	1.0976	1.0976
O7	3.5301	2.3541	1.2142	2.3673	3.5356	4.0517		2.5749	2.6518	4.4584	4.8028	4.8028
H8	2.0291	1.0897	2.1957	3.4718	3.8531	3.3332	2.5749		4.3646	4.9373	3.9561	3.9561
H9	3.9779	3.4904	2.1919	1.0836	2.1276	3.4788	2.6518	4.3646		2.4783	4.1243	4.1243
H10	3.4874	3.8485	3.4132	2.1065	1.0865	2.2068	4.4584	4.9373	2.4783		2.5385	2.5385
H11	2.0559	3.0479	3.6183	3.1970	2.1265	1.0976	4.8028	3.9561	4.1243	2.5385		1.7346
H12	2.0559	3.0479	3.6183	3.1970	2.1265	1.0976	4.8028	3.9561	4.1243	2.5385	1.7346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.187	N1	C2	H8	118.457
N1	C6	C5	118.410	N1	C6	H11	106.958
N1	C6	H12	106.958	C2	N1	C6	118.325
C2	C3	C4	115.740	C2	C3	O7	120.245
C3	N1	H8	57.459	C3	C4	C5	118.998
C3	C4	H9	117.999	C4	C3	O7	124.015
C4	C5	C6	122.340	C4	C5	H10	120.677
C5	C4	H9	123.004	C5	C6	H11	109.596
C5	C6	H12	109.596	C6	C5	H10	116.983
H11	C6	H12	104.398

All results from a given calculation for C₅H₅NO (3(6H)-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	-0.274
2	C	0.018
3	C	0.159
4	C	-0.091
5	C	-0.180
6	C	-0.066
7	O	-0.309
8	H	0.149
9	H	0.136
10	H	0.135
11	H	0.162
12	H	0.162

	x	y	z	Total
	1.944	-3.103	0.000	3.661
CHELPG
AIM
ESP

	x	y	z
x	8.440	-0.694	0.000
y	-0.694	12.877	0.000
z	0.000	0.000	4.788

<r²>	179.129
(<r²>)^1/2	13.384

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

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

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)