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	hartrees
Energy at 0K	-321.652494
Energy at 298.15K	-321.659146
HF Energy	-321.652494
Nuclear repulsion energy	274.354680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3041	5.10
2	A	3327	3016	10.41
3	A	3275	2969	34.76
4	A	3218	2917	4.11
5	A	3189	2891	11.17
6	A	1966	1782	344.15
7	A	1899	1721	38.81
8	A	1813	1644	12.04
9	A	1554	1409	18.57
10	A	1543	1399	24.76
11	A	1514	1372	1.57
12	A	1465	1327	15.33
13	A	1358	1231	20.42
14	A	1356	1229	6.66
15	A	1245	1129	10.22
16	A	1146	1039	0.09
17	A	1110	1006	1.39
18	A	1098	995	32.61
19	A	1049	951	24.65
20	A	1035	938	0.97
21	A	991	898	2.44
22	A	863	782	51.87
23	A	802	727	12.34
24	A	600	544	0.01
25	A	599	543	5.13
26	A	553	501	11.23
27	A	512	465	4.01
28	A	487	441	22.92
29	A	287	260	1.34
30	A	72	66	11.87

Atom	x (Å)	y (Å)	z (Å)
N1	1.190	-1.178	-0.000
C2	-0.251	-1.251	-0.000
C3	-1.044	0.033	0.000
C4	-0.289	1.289	-0.000
C5	1.029	1.233	-0.000
C6	1.736	-0.055	0.000
O7	-2.234	0.013	-0.000
H8	-0.562	-1.829	0.863
H9	-0.838	2.210	-0.000
H10	1.617	2.130	-0.000
H11	2.811	-0.036	0.000
H12	-0.562	-1.829	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4432	2.5408	2.8763	2.4164	1.2484	3.6253	2.0588	3.9478	3.3348	1.9833	2.0588
C2	1.4432		1.5082	2.5400	2.7942	2.3190	2.3511	1.0842	3.5095	3.8623	3.2950	1.0842
C3	2.5408	1.5082		1.4659	2.3952	2.7809	1.1905	2.1075	2.1868	3.3882	3.8561	2.1076
C4	2.8763	2.5400	1.4659		1.3189	2.4302	2.3267	3.2468	1.0715	2.0833	3.3718	3.2468
C5	2.4164	2.7942	2.3952	1.3189		1.4693	3.4838	3.5570	2.1062	1.0724	2.1883	3.5570
C6	1.2484	2.3190	2.7809	2.4302	1.4693		3.9705	3.0285	3.4277	2.1877	1.0761	3.0285
O7	3.6253	2.3511	1.1905	2.3267	3.4838	3.9705		2.6328	2.6034	4.3950	5.0460	2.6328
H8	2.0588	1.0842	2.1075	3.2468	3.5570	3.0285	2.6328		4.1389	4.6006	3.9169	1.7255
H9	3.9478	3.5095	2.1868	1.0715	2.1062	3.4277	2.6034	4.1389		2.4561	4.2845	4.1389
H10	3.3348	3.8623	3.3882	2.0833	1.0724	2.1877	4.3950	4.6006	2.4561		2.4729	4.6005
H11	1.9833	3.2950	3.8561	3.3718	2.1883	1.0761	5.0460	3.9169	4.2845	2.4729		3.9169
H12	2.0588	1.0842	2.1076	3.2468	3.5570	3.0285	2.6328	1.7255	4.1389	4.6005	3.9169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.812	N1	C2	H8	108.257
N1	C2	H12	108.257	N1	C6	C5	125.326
N1	C6	H11	116.933	C2	N1	C6	118.806
C2	C3	C4	117.301	C2	C3	O7	120.745
C3	C2	H8	107.650	C3	C2	H12	107.652
C3	C4	C5	118.563	C3	C4	H9	118.214
C4	C3	O7	121.954	C4	C5	C6	121.192
C4	C5	H10	120.858	C5	C4	H9	123.223
C5	C6	H11	117.741	C6	C5	H10	117.950
H8	C2	H12	105.445

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

using model chemistry: HF/Def2TZVPP

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	-0.322
2	C	0.083
3	C	0.355
4	C	-0.205
5	C	-0.001
6	C	0.063
7	O	-0.427
8	H	0.081
9	H	0.109
10	H	0.106
11	H	0.077
12	H	0.081

	x	y	z	Total
	2.751	1.850	0.000	3.315
CHELPG
AIM
ESP

	x	y	z
x	11.648	0.472	0.000
y	0.472	9.399	0.000
z	0.000	0.000	5.728

<r²>	176.617
(<r²>)^1/2	13.290

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

using model chemistry: HF/Def2TZVPP

States and conformations

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