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	hartrees
Energy at 0K	-323.603295
Energy at 298.15K	-323.609499
HF Energy	-323.603295
Nuclear repulsion energy	271.764949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3083	6.93
2	A'	3153	3053	14.67
3	A'	3102	3004	32.98
4	A'	3021	2926	3.72
5	A'	1727	1672	201.25
6	A'	1690	1636	24.84
7	A'	1613	1562	12.39
8	A'	1428	1382	19.89
9	A'	1415	1370	6.52
10	A'	1388	1344	8.40
11	A'	1318	1276	9.60
12	A'	1251	1212	15.96
13	A'	1150	1114	11.37
14	A'	1011	979	25.54
15	A'	977	946	6.42
16	A'	928	898	8.70
17	A'	753	729	11.71
18	A'	552	534	6.77
19	A'	508	492	9.58
20	A'	434	420	15.65
21	A"	3042	2946	0.96
22	A"	1231	1192	5.14
23	A"	1034	1002	0.08
24	A"	999	967	0.53
25	A"	920	891	1.32
26	A"	786	761	34.98
27	A"	534	517	0.31
28	A"	456	441	2.32
29	A"	256	248	2.26
30	A"	48	47	11.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.153	-1.241	0.000
C2	-1.263	0.206	0.000
C3	0.000	1.066	0.000
C4	1.280	0.331	0.000
C5	1.275	-1.012	0.000
C6	0.007	-1.761	0.000
O7	-0.058	2.279	0.000
H8	-1.865	0.494	0.868
H9	2.188	0.923	0.000
H10	2.198	-1.584	0.000
H11	0.075	-2.849	0.000
H12	-1.865	0.494	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4515	2.5791	2.8970	2.4392	1.2714	3.6872	2.0664	3.9808	3.3685	2.0230	2.0664
C2	1.4515		1.5275	2.5461	2.8152	2.3412	2.3981	1.0949	3.5244	3.8964	3.3349	1.0949
C3	2.5791	1.5275		1.4762	2.4378	2.8263	1.2151	2.1351	2.1927	3.4428	3.9149	2.1351
C4	2.8970	2.5461	1.4762		1.3427	2.4482	2.3637	3.2669	1.0838	2.1235	3.3998	3.2669
C5	2.4392	2.8152	2.4378	1.3427		1.4724	3.5509	3.5891	2.1392	1.0857	2.1937	3.5891
C6	1.2714	2.3412	2.8263	2.4482	1.4724		4.0405	3.0562	3.4577	2.1976	1.0900	3.0562
O7	3.6872	2.3981	1.2151	2.3637	3.5509	4.0405		2.6850	2.6236	4.4738	5.1296	2.6850
H8	2.0664	1.0949	2.1351	3.2669	3.5891	3.0562	2.6850		4.1671	4.6452	3.9608	1.7359
H9	3.9808	3.5244	2.1927	1.0838	2.1392	3.4577	2.6236	4.1671		2.5070	4.3226	4.1671
H10	3.3685	3.8964	3.4428	2.1235	1.0857	2.1976	4.4738	4.6452	2.5070		2.4704	4.6452
H11	2.0230	3.3349	3.9149	3.3998	2.1937	1.0900	5.1296	3.9608	4.3226	2.4704		3.9608
H12	2.0664	1.0949	2.1351	3.2669	3.5891	3.0562	2.6850	1.7359	4.1671	4.6452	3.9608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.912	N1	C2	H8	107.662
N1	C2	H12	107.662	N1	C6	C5	125.333
N1	C6	H11	117.688	C2	N1	C6	118.439
C2	C3	C4	115.899	C2	C3	O7	121.530
C3	C2	H8	107.876	C3	C2	H12	107.876
C3	C4	C5	119.644	C3	C4	H9	117.032
C4	C3	O7	122.571	C4	C5	C6	120.774
C4	C5	H10	121.596	C5	C4	H9	123.324
C5	C6	H11	116.980	C6	C5	H10	117.630
H8	C2	H12	104.886

All results from a given calculation for C₅H₅NO (3(2H)-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	-0.202
2	C	-0.014
3	C	0.171
4	C	-0.093
5	C	-0.100
6	C	-0.002
7	O	-0.302
8	H	0.103
9	H	0.115
10	H	0.111
11	H	0.109
12	H	0.103

	x	y	z	Total
	1.700	-2.369	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	10.365	-0.496	0.000
y	-0.496	12.338	0.000
z	0.000	0.000	5.485

<r²>	179.004
(<r²>)^1/2	13.379

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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