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	hartrees
Energy at 0K	-319.940733
Energy at 298.15K	-319.946982
Nuclear repulsion energy	271.836321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3093	1.68
2	A'	3106	3050	2.86
3	A'	3012	2958	34.85
4	A'	2939	2886	0.32
5	A'	1725	1694	118.06
6	A'	1686	1656	46.81
7	A'	1626	1596	81.45
8	A'	1401	1376	18.18
9	A'	1393	1368	50.00
10	A'	1377	1352	4.85
11	A'	1323	1299	30.59
12	A'	1206	1184	29.22
13	A'	1117	1097	42.98
14	A'	1002	984	5.90
15	A'	929	912	22.11
16	A'	889	873	12.22
17	A'	765	751	10.46
18	A'	594	583	0.11
19	A'	543	533	0.84
20	A'	453	445	2.19
21	A"	2959	2906	0.07
22	A"	1195	1174	0.13
23	A"	1023	1004	0.37
24	A"	982	964	13.13
25	A"	881	866	29.29
26	A"	781	767	9.96
27	A"	605	594	21.90
28	A"	370	363	0.77
29	A"	306	301	4.26
30	A"	66	65	0.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.250	0.384	0.000
C2	0.000	1.089	0.000
C3	1.230	0.293	0.000
C4	1.220	-1.045	0.000
C5	-0.058	-1.795	0.000
C6	-1.252	-0.899	0.000
O7	0.007	2.321	0.000
H8	2.161	0.868	0.000
H9	2.154	-1.619	0.000
H10	-0.118	-2.474	0.880
H11	-2.230	-1.411	0.000
H12	-0.118	-2.474	-0.880

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4346	2.4815	2.8534	2.4833	1.2831	2.3093	3.4444	3.9497	3.1977	2.0447	3.1977
C2	1.4346		1.4649	2.4582	2.8842	2.3491	1.2327	2.1719	3.4605	3.6720	3.3493	3.6720
C3	2.4815	1.4649		1.3388	2.4539	2.7536	2.3682	1.0935	2.1244	3.2020	3.8567	3.2020
C4	2.8534	2.4582	1.3388		1.4819	2.4760	3.5785	2.1319	1.0965	2.1464	3.4690	2.1464
C5	2.4833	2.8842	2.4539	1.4819		1.4922	4.1168	3.4661	2.2195	1.1136	2.2051	1.1136
C6	1.2831	2.3491	2.7536	2.4760	1.4922		3.4578	3.8427	3.4813	2.1310	1.1036	2.1310
O7	2.3093	1.2327	2.3682	3.5785	4.1168	3.4578		2.5982	4.4878	4.8774	4.3509	4.8774
H8	3.4444	2.1719	1.0935	2.1319	3.4661	3.8427	2.5982		2.4873	4.1397	4.9463	4.1397
H9	3.9497	3.4605	2.1244	1.0965	2.2195	3.4813	4.4878	2.4873		2.5824	4.3889	2.5824
H10	3.1977	3.6720	3.2020	2.1464	1.1136	2.1310	4.8774	4.1397	2.5824		2.5230	1.7607
H11	2.0447	3.3493	3.8567	3.4690	2.2051	1.1036	4.3509	4.9463	4.3889	2.5230		2.5230
H12	3.1977	3.6720	3.2020	2.1464	1.1136	2.1310	4.8774	4.1397	2.5824	1.7607	2.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.700	N1	C2	O7	119.748
N1	C6	C5	126.799	N1	C6	H11	117.699
C2	N1	C6	119.513	C2	C3	C4	122.444
C2	C3	H8	115.429	C3	C2	O7	122.553
C3	C4	C5	120.822	C3	C4	H9	121.134
C4	C3	H8	122.126	C4	C5	C6	112.722
C4	C5	H10	110.783	C4	C5	H12	110.783
C5	C4	H9	118.045	C5	C6	H11	115.502
C6	C5	H10	108.865	C6	C5	H12	108.865
H10	C5	H12	104.473

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

using model chemistry: LSDA/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	-0.439
2	C	0.463
3	C	-0.233
4	C	-0.148
5	C	-0.581
6	C	0.075
7	O	-0.389
8	H	0.233
9	H	0.232
10	H	0.276
11	H	0.236
12	H	0.276

	x	y	z	Total
	1.641	-5.285	0.000	5.533
CHELPG
AIM
ESP

	x	y	z
x	7.726	0.486	0.000
y	0.486	12.111	0.000
z	0.000	0.000	3.588

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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