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	hartrees
Energy at 0K	-321.653529
Energy at 298.15K	-321.660320
HF Energy	-321.653529
Nuclear repulsion energy	274.339785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3037	4.61
2	A'	3308	2998	10.02
3	A'	3287	2980	20.87
4	A'	3168	2871	18.95
5	A'	1970	1785	372.13
6	A'	1898	1720	85.00
7	A'	1824	1653	9.25
8	A'	1574	1427	5.53
9	A'	1540	1396	9.29
10	A'	1515	1374	15.53
11	A'	1465	1328	1.92
12	A'	1388	1258	22.36
13	A'	1255	1138	4.52
14	A'	1099	996	8.81
15	A'	1048	949	26.89
16	A'	946	858	4.17
17	A'	810	734	6.40
18	A'	613	555	4.52
19	A'	555	503	8.61
20	A'	483	438	26.03
21	A"	3184	2886	9.42
22	A"	1368	1240	0.22
23	A"	1156	1048	3.87
24	A"	1095	992	28.32
25	A"	1043	945	0.04
26	A"	888	805	31.04
27	A"	657	596	7.35
28	A"	420	381	15.77
29	A"	352	319	9.57
30	A"	127	115	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	-1.009	0.000
C2	-1.237	0.237	0.000
C3	0.000	1.069	0.000
C4	1.269	0.350	0.000
C5	1.242	-0.967	0.000
C6	-0.025	-1.746	0.000
O7	-0.090	2.256	0.000
H8	-2.166	0.779	0.000
H9	2.176	0.920	0.000
H10	2.157	-1.530	0.000
H11	-0.043	-2.408	0.862
H12	-0.043	-2.408	-0.862

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2461	2.4322	2.8747	2.5072	1.4417	3.4700	2.0023	3.9442	3.4608	2.0473	2.0473
C2	1.2461		1.4906	2.5081	2.7559	2.3236	2.3223	1.0758	3.4806	3.8261	3.0268	3.0268
C3	2.4322	1.4906		1.4581	2.3845	2.8148	1.1910	2.1855	2.1812	3.3771	3.5819	3.5819
C4	2.8747	2.5081	1.4581		1.3169	2.4633	2.3411	3.4615	1.0713	2.0792	3.1730	3.1730
C5	2.5072	2.7559	2.3845	1.3169		1.4882	3.4875	3.8295	2.1046	1.0741	2.1145	2.1145
C6	1.4417	2.3236	2.8148	2.4633	1.4882		4.0028	3.3103	3.4571	2.1930	1.0865	1.0865
O7	3.4700	2.3223	1.1910	2.3411	3.4875	4.0028		2.5480	2.6312	4.4028	4.7432	4.7432
H8	2.0023	1.0758	2.1855	3.4615	3.8295	3.3103	2.5480		4.3445	4.9010	3.9249	3.9249
H9	3.9442	3.4806	2.1812	1.0713	2.1046	3.4571	2.6312	4.3445		2.4495	4.0911	4.0911
H10	3.4608	3.8261	3.3771	2.0792	1.0741	2.1930	4.4028	4.9010	2.4495		2.5204	2.5204
H11	2.0473	3.0268	3.5819	3.1730	2.1145	1.0865	4.7432	3.9249	4.0911	2.5204		1.7231
H12	2.0473	3.0268	3.5819	3.1730	2.1145	1.0865	4.7432	3.9249	4.0911	2.5204	1.7231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.195	N1	C2	H8	118.985
N1	C6	C5	117.672	N1	C6	H11	107.308
N1	C6	H12	107.308	C2	N1	C6	119.475
C2	C3	C4	116.544	C2	C3	O7	119.579
C3	N1	H8	58.089	C3	C4	C5	118.386
C3	C4	H9	118.354	C4	C3	O7	123.877
C4	C5	C6	122.728	C4	C5	H10	120.484
C5	C4	H9	123.260	C5	C6	H11	109.435
C5	C6	H12	109.435	C6	C5	H10	116.788
H11	C6	H12	104.923

All results from a given calculation for C₅H₅NO (3(6H)-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	-0.305
2	C	-0.000
3	C	0.424
4	C	-0.242
5	C	-0.027
6	C	0.143
7	O	-0.422
8	H	0.097
9	H	0.107
10	H	0.093
11	H	0.066
12	H	0.066

	x	y	z	Total
	1.945	-3.221	0.000	3.762
CHELPG
AIM
ESP

	x	y	z
x	8.370	-0.588	0.000
y	-0.588	13.012	0.000
z	0.000	0.000	5.748

<r²>	177.289
(<r²>)^1/2	13.315

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

using model chemistry: HF/Def2TZVPP

States and conformations

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