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	hartrees
Energy at 0K	-323.402141
Energy at 298.15K	-323.408683
HF Energy	-323.402141
Nuclear repulsion energy	274.010349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3487	41.27
2	A'	3174	3128	7.81
3	A'	3160	3115	6.78
4	A'	3143	3098	6.16
5	A'	3113	3069	17.42
6	A'	1731	1706	505.43
7	A'	1621	1598	35.75
8	A'	1546	1524	43.76
9	A'	1459	1438	1.53
10	A'	1424	1403	4.56
11	A'	1356	1336	1.26
12	A'	1210	1192	24.42
13	A'	1190	1173	0.39
14	A'	1132	1116	17.41
15	A'	1085	1070	19.40
16	A'	1001	987	3.64
17	A'	977	963	11.07
18	A'	792	781	7.72
19	A'	603	594	1.23
20	A'	536	529	4.90
21	A'	446	440	6.07
22	A"	970	956	0.00
23	A"	905	892	0.08
24	A"	830	818	17.98
25	A"	746	735	69.27
26	A"	714	704	3.63
27	A"	687	677	35.32
28	A"	470	463	41.01
29	A"	378	372	1.52
30	A"	162	160	1.96

Atom	x (Å)	y (Å)
N1	-1.145	0.226
C2	0.000	1.076
C3	1.247	0.329
C4	1.272	-1.041
C5	0.070	-1.809
C6	-1.123	-1.138
O7	-0.142	2.295
H8	2.157	0.922
H9	2.230	-1.561
H10	0.088	-2.893
H11	-2.089	-1.636
H12	-2.029	0.722

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4261	2.3944	2.7296	2.3704	1.3644	2.2986	3.3747	3.8188	3.3543	2.0877	1.0137
C2	1.4261		1.4537	2.4705	2.8860	2.4829	1.2265	2.1627	3.4534	3.9704	3.4235	2.0600
C3	2.3944	1.4537		1.3710	2.4407	2.7877	2.4067	1.0859	2.1303	3.4246	3.8721	3.2998
C4	2.7296	2.4705	1.3710		1.4262	2.3975	3.6234	2.1534	1.0894	2.1980	3.4138	3.7430
C5	2.3704	2.8860	2.4407	1.4262		1.3691	4.1090	3.4369	2.1739	1.0844	2.1665	3.2883
C6	1.3644	2.4829	2.7877	2.3975	1.3691		3.5700	3.8735	3.3796	2.1326	1.0868	2.0689
O7	2.2986	1.2265	2.4067	3.6234	4.1090	3.5700		2.6779	4.5266	5.1928	4.3861	2.4565
H8	3.3747	2.1627	1.0859	2.1534	3.4369	3.8735	2.6779		2.4837	4.3400	4.9572	4.1912
H9	3.8188	3.4534	2.1303	1.0894	2.1739	3.3796	4.5266	2.4837		2.5224	4.3199	4.8323
H10	3.3543	3.9704	3.4246	2.1980	1.0844	2.1326	5.1928	4.3400	2.5224		2.5145	4.1895
H11	2.0877	3.4235	3.8721	3.4138	2.1665	1.0868	4.3861	4.9572	4.3199	2.5145		2.3583
H12	1.0137	2.0600	3.2998	3.7430	3.2883	2.0689	2.4565	4.1912	4.8323	4.1895	2.3583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.746	N1	C2	O7	119.992
N1	C6	C5	120.166	N1	C6	H11	116.224
C2	N1	C6	125.688	C2	N1	H12	114.122
C2	C3	C4	121.852	C2	C3	H8	116.148
C3	C2	O7	127.262	C3	C4	C5	121.390
C3	C4	H9	119.543	C4	C3	H8	122.000
C4	C5	C6	118.158	C4	C5	H10	121.574
C5	C4	H9	119.067	C5	C6	H11	123.610
C6	N1	H12	120.190	C6	C5	H10	120.268

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: B97D3/6-311G**

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	-0.388
2	C	0.380
3	C	-0.244
4	C	0.034
5	C	-0.253
6	C	0.174
7	O	-0.363
8	H	0.110
9	H	0.101
10	H	0.101
11	H	0.116
12	H	0.232

	x	y	z	Total
	-1.248	-3.828	0.000	4.026
CHELPG
AIM
ESP

	x	y	z
x	10.642	0.043	0.000
y	0.043	12.696	0.000
z	0.000	0.000	4.291

<r²>	177.955
(<r²>)^1/2	13.340

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)