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	hartrees
Energy at 0K	-321.781028
Energy at 298.15K	-321.787587
Nuclear repulsion energy	276.361083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3453	62.61
2	A'	3176	3125	0.64
3	A'	3155	3104	0.13
4	A'	3139	3088	1.06
5	A'	3112	3062	6.77
6	A'	1792	1764	439.31
7	A'	1649	1622	33.56
8	A'	1579	1554	51.62
9	A'	1471	1447	2.43
10	A'	1411	1388	4.61
11	A'	1334	1313	2.51
12	A'	1234	1214	11.25
13	A'	1175	1156	7.41
14	A'	1118	1100	5.70
15	A'	1080	1063	20.57
16	A'	1022	1005	4.10
17	A'	969	953	8.89
18	A'	821	808	3.01
19	A'	599	589	0.36
20	A'	531	522	5.32
21	A'	436	429	7.45
22	A"	966	951	0.06
23	A"	894	879	0.10
24	A"	840	826	20.30
25	A"	760	748	54.40
26	A"	729	718	8.28
27	A"	704	693	28.13
28	A"	476	468	31.98
29	A"	385	379	0.58
30	A"	167	164	2.60

Atom	x (Å)	y (Å)
N1	-1.126	0.224
C2	0.000	1.063
C3	1.234	0.327
C4	1.260	-1.035
C5	0.071	-1.795
C6	-1.112	-1.122
O7	-0.149	2.274
H8	2.146	0.928
H9	2.224	-1.555
H10	0.083	-2.884
H11	-2.086	-1.618
H12	-2.006	0.742

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4039	2.3620	2.6980	2.3471	1.3468	2.2704	3.3465	3.7934	3.3358	2.0780	1.0212
C2	1.4039		1.4369	2.4473	2.8585	2.4520	1.2202	2.1500	3.4354	3.9483	3.3974	2.0315
C3	2.3620	1.4369		1.3619	2.4191	2.7573	2.3887	1.0925	2.1266	3.4110	3.8478	3.2664
C4	2.6980	2.4473	1.3619		1.4110	2.3736	3.5968	2.1538	1.0954	2.1920	3.3966	3.7183
C5	2.3471	2.8585	2.4191	1.4110		1.3606	4.0746	3.4233	2.1664	1.0899	2.1642	3.2787
C6	1.3468	2.4520	2.7573	2.3736	1.3606		3.5302	3.8494	3.3640	2.1293	1.0932	2.0679
O7	2.2704	1.2202	2.3887	3.5968	4.0746	3.5302		2.6607	4.5053	5.1638	4.3477	2.4069
H8	3.3465	2.1500	1.0925	2.1538	3.4233	3.8494	2.6607		2.4848	4.3347	4.9391	4.1560
H9	3.7934	3.4354	2.1266	1.0954	2.1664	3.3640	4.5053	2.4848		2.5197	4.3106	4.8138
H10	3.3358	3.9483	3.4110	2.1920	1.0899	2.1293	5.1638	4.3347	2.5197		2.5119	4.1856
H11	2.0780	3.3974	3.8478	3.3966	2.1642	1.0932	4.3477	4.9391	4.3106	2.5119		2.3621
H12	1.0212	2.0315	3.2664	3.7183	3.2787	2.0679	2.4069	4.1560	4.8138	4.1856	2.3621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.492	N1	C2	O7	119.644
N1	C6	C5	120.202	N1	C6	H11	116.394
C2	N1	C6	126.087	C2	N1	H12	112.844
C2	C3	C4	121.930	C2	C3	H8	115.762
C3	C2	O7	127.864	C3	C4	C5	121.468
C3	C4	H9	119.460	C4	C3	H8	122.308
C4	C5	C6	117.821	C4	C5	H10	121.915
C5	C4	H9	119.072	C5	C6	H11	123.404
C6	N1	H12	121.069	C6	C5	H10	120.264

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.299
2	C	0.339
3	C	-0.253
4	C	-0.102
5	C	-0.184
6	C	-0.027
7	O	-0.349
8	H	0.147
9	H	0.140
10	H	0.140
11	H	0.162
12	H	0.286

	x	y	z	Total
	-1.251	-3.712	0.000	3.917
CHELPG
AIM
ESP

	x	y	z
x	10.385	0.035	0.000
y	0.035	12.277	0.000
z	0.000	0.000	4.109

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)