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	hartrees
Energy at 0K	-323.385573
Energy at 298.15K
HF Energy	-323.385573
Nuclear repulsion energy	271.071760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3093	10.23
2	A	3105	3062	18.94
3	A	3050	3007	39.06
4	A	2992	2950	1.31
5	A	2971	2930	4.35
6	A	1686	1663	198.90
7	A	1649	1626	17.91
8	A	1569	1547	12.74
9	A	1396	1377	15.79
10	A	1377	1358	3.83
11	A	1351	1332	14.04
12	A	1285	1267	8.54
13	A	1219	1202	15.98
14	A	1205	1188	4.53
15	A	1129	1113	13.57
16	A	1003	989	0.08
17	A	989	975	24.19
18	A	970	957	0.52
19	A	964	950	4.85
20	A	907	894	9.66
21	A	896	884	1.45
22	A	762	751	32.61
23	A	739	728	11.52
24	A	549	542	8.15
25	A	521	514	0.40
26	A	506	499	9.13
27	A	443	437	2.08
28	A	435	429	13.20
29	A	247	244	2.26
30	A	22i	22i	11.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.211	-1.198	0.000
C2	-0.242	-1.251	-0.000
C3	-1.066	0.037	-0.000
C4	-0.295	1.288	-0.000
C5	1.055	1.240	0.000
C6	1.763	-0.041	-0.000
O7	-2.289	0.013	0.000
H8	-0.553	-1.853	0.866
H9	-0.851	2.221	0.000
H10	1.649	2.151	0.000
H11	2.855	-0.011	0.000
H12	-0.553	-1.853	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4544	2.5904	2.9065	2.4428	1.2818	3.7041	2.0718	3.9930	3.3778	2.0275	2.0718
C2	1.4544		1.5287	2.5394	2.8081	2.3417	2.4058	1.0994	3.5250	3.8927	3.3362	1.0994
C3	2.5904	1.5287		1.4696	2.4380	2.8296	1.2237	2.1406	2.1947	3.4414	3.9213	2.1406
C4	2.9065	2.5394	1.4696		1.3504	2.4492	2.3672	3.2678	1.0865	2.1272	3.4073	3.2678
C5	2.4428	2.8081	2.4380	1.3504		1.4632	3.5620	3.5913	2.1439	1.0883	2.1923	3.5914
C6	1.2818	2.3417	2.8296	2.4492	1.4632		4.0523	3.0653	3.4567	2.1951	1.0929	3.0653
O7	3.7041	2.4058	1.2237	2.3672	3.5620	4.0523		2.6912	2.6350	4.4817	5.1445	2.6913
H8	2.0718	1.0994	2.1406	3.2678	3.5913	3.0653	2.6912		4.1751	4.6510	3.9697	1.7320
H9	3.9930	3.5250	2.1947	1.0865	2.1439	3.4567	2.6350	4.1751		2.5017	4.3268	4.1752
H10	3.3778	3.8927	3.4414	2.1272	1.0883	2.1951	4.4817	4.6510	2.5017		2.4760	4.6510
H11	2.0275	3.3362	3.9213	3.4073	2.1923	1.0929	5.1445	3.9697	4.3268	2.4760		3.9697
H12	2.0718	1.0994	2.1406	3.2678	3.5914	3.0653	2.6913	1.7320	4.1752	4.6510	3.9697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.450	N1	C2	H8	107.587
N1	C2	H12	107.587	N1	C6	C5	125.650
N1	C6	H11	116.865	C2	N1	C6	117.461
C2	C3	C4	115.981	C2	C3	O7	121.424
C3	C2	H8	107.905	C3	C2	H12	107.906
C3	C4	C5	119.488	C3	C4	H9	117.483
C4	C3	O7	122.595	C4	C5	C6	120.969
C4	C5	H10	121.120	C5	C4	H9	123.029
C5	C6	H11	117.484	C6	C5	H10	117.911
H8	C2	H12	104.271

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

using model chemistry: B97D3/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	-0.164
2	C	-0.066
3	C	0.173
4	C	-0.108
5	C	-0.082
6	C	-0.036
7	O	-0.283
8	H	0.111
9	H	0.118
10	H	0.115
11	H	0.112
12	H	0.111

	x	y	z	Total
	2.393	1.579	-0.000	2.867
CHELPG
AIM
ESP

	x	y	z
x	12.632	0.431	0.000
y	0.431	10.642	0.000
z	0.000	0.000	5.558

<r²>	179.904
(<r²>)^1/2	13.413

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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