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	hartrees
Energy at 0K	-319.724495
Energy at 298.15K	-319.731318
Nuclear repulsion energy	273.530887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3081	3.14
2	A'	3357	3040	5.21
3	A'	3312	2999	35.02
4	A'	3186	2886	2.56
5	A'	1959	1774	312.74
6	A'	1873	1696	64.09
7	A'	1833	1660	48.84
8	A'	1599	1448	21.60
9	A'	1552	1405	13.63
10	A'	1540	1395	7.58
11	A'	1480	1340	31.01
12	A'	1345	1218	33.07
13	A'	1225	1109	84.24
14	A'	1066	966	0.88
15	A'	1027	930	27.80
16	A'	911	825	7.63
17	A'	811	734	7.11
18	A'	647	586	1.01
19	A'	590	534	2.65
20	A'	502	455	4.44
21	A"	3210	2907	3.06
22	A"	1374	1245	0.05
23	A"	1198	1085	0.14
24	A"	1139	1032	19.41
25	A"	986	893	51.36
26	A"	921	834	28.01
27	A"	697	631	7.44
28	A"	429	389	3.31
29	A"	358	324	2.31
30	A"	102	92	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	-1.241	0.379	0.000
C2	0.000	1.088	0.000
C3	1.244	0.287	0.000
C4	1.223	-1.031	0.000
C5	-0.069	-1.795	0.000
C6	-1.266	-0.881	0.000
O7	0.010	2.293	0.000
H8	2.156	0.847	0.000
H9	2.133	-1.598	0.000
H10	-0.123	-2.445	0.872
H11	-2.227	-1.363	0.000
H12	-0.123	-2.445	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4293	2.4874	2.8392	2.4708	1.2602	2.2860	3.4294	3.9115	3.1601	2.0017	3.1601
C2	1.4293		1.4797	2.4463	2.8840	2.3403	1.2050	2.1694	3.4301	3.6405	3.3114	3.6405
C3	2.4874	1.4797		1.3182	2.4618	2.7685	2.3552	1.0699	2.0843	3.1767	3.8435	3.1767
C4	2.8392	2.4463	1.3182		1.5008	2.4933	3.5382	2.0970	1.0728	2.1376	3.4658	2.1376
C5	2.4708	2.8840	2.4618	1.5008		1.5067	4.0889	3.4542	2.2110	1.0882	2.2013	1.0882
C6	1.2602	2.3403	2.7685	2.4933	1.5067		3.4201	3.8333	3.4743	2.1243	1.0753	2.1243
O7	2.2860	1.2050	2.3552	3.5382	4.0889	3.4201		2.5878	4.4327	4.8188	4.2856	4.8188
H8	3.4294	2.1694	1.0699	2.0970	3.4542	3.8333	2.5878		2.4451	4.0974	4.9086	4.0974
H9	3.9115	3.4301	2.0843	1.0728	2.2110	3.4743	4.4327	2.4451		2.5628	4.3669	2.5628
H10	3.1601	3.6405	3.1767	2.1376	1.0882	2.1243	4.8188	4.0974	2.5628		2.5214	1.7431
H11	2.0017	3.3114	3.8435	3.4658	2.2013	1.0753	4.2856	4.9086	4.3669	2.5214		2.5214
H12	3.1601	3.6405	3.1767	2.1376	1.0882	2.1243	4.8188	4.0974	2.5628	1.7431	2.5214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.526	N1	C2	O7	120.174
N1	C6	C5	126.268	N1	C6	H11	117.762
C2	N1	C6	120.829	C2	C3	C4	121.827
C2	C3	H8	115.681	C3	C2	O7	122.301
C3	C4	C5	121.556	C3	C4	H9	120.976
C4	C3	H8	122.493	C4	C5	C6	111.995
C4	C5	H10	110.294	C4	C5	H12	110.294
C5	C4	H9	117.469	C5	C6	H11	115.971
C6	C5	H10	108.825	C6	C5	H12	108.825
H10	C5	H12	106.434

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: HF/3-21G

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	-0.667
2	C	0.778
3	C	-0.344
4	C	-0.150
5	C	-0.590
6	C	0.197
7	O	-0.555
8	H	0.274
9	H	0.260
10	H	0.269
11	H	0.258
12	H	0.269

	x	y	z	Total
	1.730	-5.903	0.000	6.151
CHELPG
AIM
ESP

	x	y	z
x	6.631	0.546	0.000
y	0.546	11.897	0.000
z	0.000	0.000	3.364

<r²>	178.588
(<r²>)^1/2	13.364

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)