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	hartrees
Energy at 0K	-321.655877
Energy at 298.15K	-321.662642
HF Energy	-321.655877
Nuclear repulsion energy	275.354165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3036	4.34
2	A'	3316	3000	8.14
3	A'	3254	2943	36.66
4	A'	3150	2850	10.24
5	A'	1978	1789	524.70
6	A'	1883	1704	129.39
7	A'	1826	1651	36.87
8	A'	1564	1415	7.87
9	A'	1539	1392	26.56
10	A'	1535	1389	62.10
11	A'	1501	1358	4.06
12	A'	1340	1212	79.82
13	A'	1238	1120	30.35
14	A'	1068	966	1.55
15	A'	1040	940	16.44
16	A'	943	853	4.08
17	A'	837	757	6.76
18	A'	634	573	1.00
19	A'	587	531	3.66
20	A'	511	463	4.09
21	A"	3169	2866	7.10
22	A"	1327	1201	0.04
23	A"	1161	1050	3.39
24	A"	1115	1009	10.84
25	A"	969	877	31.11
26	A"	897	811	24.43
27	A"	676	612	3.97
28	A"	413	374	3.69
29	A"	352	318	1.93
30	A"	91	83	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.244	0.401	0.000
C2	0.000	1.076	0.000
C3	1.248	0.274	0.000
C4	1.217	-1.042	0.000
C5	-0.082	-1.773	0.000
C6	-1.261	-0.851	0.000
O7	0.029	2.259	0.000
H8	2.162	0.833	0.000
H9	2.123	-1.619	0.000
H10	-0.157	-2.429	0.864
H11	-2.230	-1.328	0.000
H12	-0.157	-2.429	-0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4148	2.4950	2.8526	2.4659	1.2530	2.2515	3.4333	3.9266	3.1527	1.9911	3.1527
C2	1.4148		1.4832	2.4423	2.8502	2.3028	1.1833	2.1758	3.4307	3.6130	3.2790	3.6130
C3	2.4950	1.4832		1.3164	2.4411	2.7494	2.3290	1.0719	2.0857	3.1665	3.8292	3.1665
C4	2.8526	2.4423	1.3164		1.4899	2.4845	3.5079	2.1003	1.0745	2.1348	3.4585	2.1348
C5	2.4659	2.8502	2.4411	1.4899		1.4967	4.0335	3.4393	2.2097	1.0875	2.1942	1.0875
C6	1.2530	2.3028	2.7494	2.4845	1.4967		3.3669	3.8150	3.4695	2.1103	1.0804	2.1103
O7	2.2515	1.1833	2.3290	3.5079	4.0335	3.3669		2.5655	4.4071	4.7702	4.2390	4.7702
H8	3.4333	2.1758	1.0719	2.1003	3.4393	3.8150	2.5655		2.4529	4.0949	4.8953	4.0949
H9	3.9266	3.4307	2.0857	1.0745	2.2097	3.4695	4.4071	2.4529		2.5692	4.3626	2.5692
H10	3.1527	3.6130	3.1665	2.1348	1.0875	2.1103	4.7702	4.0949	2.5692		2.5013	1.7289
H11	1.9911	3.2790	3.8292	3.4585	2.1942	1.0804	4.2390	4.8953	4.3626	2.5013		2.5013
H12	3.1527	3.6130	3.1665	2.1348	1.0875	2.1103	4.7702	4.0949	2.5692	1.7289	2.5013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.823	N1	C2	O7	119.870
N1	C6	C5	127.255	N1	C6	H11	116.953
C2	N1	C6	119.226	C2	C3	C4	121.356
C2	C3	H8	115.827	C3	C2	O7	121.308
C3	C4	C5	120.755	C3	C4	H9	121.134
C4	C3	H8	122.817	C4	C5	C6	112.585
C4	C5	H10	110.877	C4	C5	H12	110.877
C5	C4	H9	118.111	C5	C6	H11	115.792
C6	C5	H10	108.456	C6	C5	H12	108.456
H10	C5	H12	105.287

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

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	-1.123
2	C	1.238
3	C	-0.140
4	C	-0.488
5	C	-0.206
6	C	-0.804
7	O	-1.390
8	H	0.756
9	H	0.529
10	H	0.267
11	H	1.093
12	H	0.267

	x	y	z	Total
	1.414	-6.212	0.000	6.371
CHELPG
AIM
ESP

	x	y	z
x	8.794	0.310	0.000
y	0.310	13.102	0.000
z	0.000	0.000	6.215

<r²>	176.203
(<r²>)^1/2	13.274

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)