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	hartrees
Energy at 0K	-323.603354
Energy at 298.15K	-323.609720
HF Energy	-323.603354
Nuclear repulsion energy	271.829765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3081	6.78
2	A'	3136	3036	13.19
3	A'	3104	3005	24.94
4	A'	2992	2897	6.78
5	A'	1723	1668	227.66
6	A'	1681	1628	22.30
7	A'	1658	1606	12.24
8	A'	1426	1381	16.49
9	A'	1420	1375	12.75
10	A'	1368	1325	2.43
11	A'	1342	1299	3.87
12	A'	1280	1239	11.25
13	A'	1160	1124	3.24
14	A'	1015	983	7.89
15	A'	967	937	18.78
16	A'	882	855	7.11
17	A'	762	738	6.29
18	A'	564	546	5.43
19	A'	513	497	7.86
20	A'	431	417	19.31
21	A"	3001	2906	3.47
22	A"	1239	1200	0.18
23	A"	1035	1003	1.21
24	A"	994	962	20.37
25	A"	935	906	0.19
26	A"	813	787	20.23
27	A"	582	564	9.94
28	A"	368	356	10.12
29	A"	318	308	9.58
30	A"	114	110	0.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.273	-1.033	0.000
C2	-1.236	0.237	0.000
C3	0.000	1.094	0.000
C4	1.267	0.348	0.000
C5	1.246	-0.990	0.000
C6	-0.029	-1.771	0.000
O7	-0.081	2.308	0.000
H8	-2.174	0.793	0.000
H9	2.185	0.924	0.000
H10	2.168	-1.566	0.000
H11	-0.051	-2.442	0.867
H12	-0.051	-2.442	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2703	2.4789	2.8914	2.5193	1.4469	3.5472	2.0365	3.9735	3.4825	2.0572	2.0572
C2	1.2703		1.5042	2.5055	2.7685	2.3427	2.3714	1.0907	3.4891	3.8521	3.0550	3.0550
C3	2.4789	1.5042		1.4700	2.4280	2.8647	1.2168	2.1948	2.1911	3.4315	3.6410	3.6410
C4	2.8914	2.5055	1.4700		1.3386	2.4836	2.3786	3.4696	1.0836	2.1156	3.2052	3.2052
C5	2.5193	2.7685	2.4280	1.3386		1.4942	3.5551	3.8569	2.1325	1.0874	2.1308	2.1308
C6	1.4469	2.3427	2.8647	2.4836	1.4942		4.0790	3.3434	3.4874	2.2063	1.0970	1.0970
O7	3.5472	2.3714	1.2168	2.3786	3.5551	4.0790		2.5834	2.6548	4.4795	4.8285	4.8285
H8	2.0365	1.0907	2.1948	3.4696	3.8569	3.3434	2.5834		4.3606	4.9418	3.9659	3.9659
H9	3.9735	3.4891	2.1911	1.0836	2.1325	3.4874	2.6548	4.3606		2.4903	4.1330	4.1330
H10	3.4825	3.8521	3.4315	2.1156	1.0874	2.2063	4.4795	4.9418	2.4903		2.5385	2.5385
H11	2.0572	3.0550	3.6410	3.2052	2.1308	1.0970	4.8285	3.9659	4.1330	2.5385		1.7349
H12	2.0572	3.0550	3.6410	3.2052	2.1308	1.0970	4.8285	3.9659	4.1330	2.5385	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.414	N1	C2	H8	119.012
N1	C6	C5	117.856	N1	C6	H11	107.133
N1	C6	H12	107.133	C2	N1	C6	118.978
C2	C3	C4	114.782	C2	C3	O7	120.908
C3	N1	H8	57.160	C3	C4	C5	119.569
C3	C4	H9	117.396	C4	C3	O7	124.310
C4	C5	C6	122.401	C4	C5	H10	121.046
C5	C4	H9	123.035	C5	C6	H11	109.682
C5	C6	H12	109.682	C6	C5	H10	116.553
H11	C6	H12	104.506

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

using model chemistry: TPSSh/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	-0.186
2	C	-0.038
3	C	0.196
4	C	-0.116
5	C	-0.124
6	C	0.049
7	O	-0.298
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.091
12	H	0.091

	x	y	z	Total
	1.890	-3.190	0.000	3.708
CHELPG
AIM
ESP

	x	y	z
x	9.446	-0.686	0.000
y	-0.686	13.580	0.000
z	0.000	0.000	5.474

<r²>	179.571
(<r²>)^1/2	13.400

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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