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	hartrees
Energy at 0K	-323.498199
Energy at 298.15K	-323.504447
Nuclear repulsion energy	270.930803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3093	5.41
2	A'	3181	3067	11.85
3	A'	3136	3024	28.90
4	A'	3035	2927	3.62
5	A'	1750	1688	242.60
6	A'	1706	1645	28.12
7	A'	1631	1573	12.63
8	A'	1428	1377	20.33
9	A'	1412	1362	7.36
10	A'	1389	1339	10.26
11	A'	1329	1282	11.84
12	A'	1257	1212	15.05
13	A'	1155	1114	11.03
14	A'	1019	983	27.68
15	A'	976	941	5.55
16	A'	934	901	9.03
17	A'	758	731	12.32
18	A'	560	540	6.37
19	A'	517	499	11.14
20	A'	446	430	15.48
21	A"	3061	2952	0.29
22	A"	1235	1191	4.95
23	A"	1025	988	0.05
24	A"	997	961	0.74
25	A"	923	890	1.54
26	A"	783	755	39.76
27	A"	537	518	0.23
28	A"	465	449	2.63
29	A"	262	253	2.57
30	A"	63	61	13.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	-1.200	0.000
C2	0.250	-1.256	0.000
C3	1.061	0.038	-0.000
C4	0.291	1.293	0.000
C5	-1.058	1.241	0.000
C6	-1.764	-0.047	-0.000
O7	2.286	0.018	0.000
H8	0.562	-1.853	-0.868
H9	0.849	2.225	0.000
H10	-1.657	2.149	0.000
H11	-2.855	-0.025	-0.000
H12	0.562	-1.853	0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4546	2.5812	2.9073	2.4456	1.2818	3.6965	2.0735	3.9936	3.3798	2.0271	2.0735
C2	1.4546		1.5268	2.5491	2.8183	2.3486	2.4018	1.0991	3.5318	3.9019	3.3402	1.0991
C3	2.5812	1.5268		1.4727	2.4367	2.8266	1.2254	2.1392	2.1974	3.4413	3.9169	2.1392
C4	2.9073	2.5491	1.4727		1.3501	2.4541	2.3680	3.2748	1.0863	2.1274	3.4115	3.2748
C5	2.4456	2.8183	2.4367	1.3501		1.4694	3.5609	3.5987	2.1463	1.0876	2.1985	3.5987
C6	1.2818	2.3486	2.8266	2.4541	1.4694		4.0511	3.0703	3.4636	2.1992	1.0913	3.0703
O7	3.6965	2.4018	1.2254	2.3680	3.5609	4.0511		2.6876	2.6336	4.4820	5.1418	2.6876
H8	2.0735	1.0991	2.1392	3.2748	3.5987	3.0703	2.6876		4.1790	4.6574	3.9720	1.7361
H9	3.9936	3.5318	2.1974	1.0863	2.1463	3.4636	2.6336	4.1790		2.5072	4.3346	4.1789
H10	3.3798	3.9019	3.4413	2.1274	1.0876	2.1992	4.4820	4.6574	2.5072		2.4826	4.6574
H11	2.0271	3.3402	3.9169	3.4115	2.1985	1.0913	5.1418	3.9720	4.3346	2.4826		3.9720
H12	2.0735	1.0991	2.1392	3.2748	3.5987	3.0703	2.6876	1.7361	4.1789	4.6574	3.9720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.920	N1	C2	H8	107.759
N1	C2	H12	107.759	N1	C6	C5	125.338
N1	C6	H11	117.118	C2	N1	C6	118.108
C2	C3	C4	116.385	C2	C3	O7	121.157
C3	C2	H8	108.003	C3	C2	H12	108.003
C3	C4	C5	119.301	C3	C4	H9	117.548
C4	C3	O7	122.458	C4	C5	C6	120.949
C4	C5	H10	121.177	C5	C4	H9	123.151
C5	C6	H11	117.544	C6	C5	H10	117.874
H8	C2	H12	104.336

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

using model chemistry: B3LYP/6-31+G**

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	-0.155
2	C	-0.262
3	C	0.209
4	C	-0.043
5	C	0.119
6	C	-0.233
7	O	-0.462
8	H	0.196
9	H	0.154
10	H	0.146
11	H	0.136
12	H	0.196

	x	y	z	Total
	-2.634	1.766	0.000	3.172
CHELPG
AIM
ESP

	x	y	z
x	10.631	-0.453	0.000
y	-0.453	12.898	0.000
z	0.000	0.000	5.952

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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