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	hartrees
Energy at 0K	-321.555615
Energy at 298.15K	-321.562000
Nuclear repulsion energy	271.566627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3106	3.80
2	A'	3202	3064	5.06
3	A'	3129	2993	38.04
4	A'	3035	2903	0.60
5	A'	1763	1686	159.51
6	A'	1724	1649	30.26
7	A'	1664	1592	85.54
8	A'	1469	1406	32.24
9	A'	1441	1378	17.06
10	A'	1424	1362	5.31
11	A'	1363	1304	25.52
12	A'	1244	1190	25.27
13	A'	1136	1087	61.04
14	A'	1010	966	3.85
15	A'	944	903	23.03
16	A'	882	844	10.05
17	A'	758	726	10.65
18	A'	596	571	0.14
19	A'	544	521	1.10
20	A'	458	438	2.72
21	A"	3059	2926	0.83
22	A"	1253	1198	0.09
23	A"	1067	1021	0.10
24	A"	1024	980	15.44
25	A"	901	862	32.16
26	A"	820	784	15.66
27	A"	627	600	15.48
28	A"	381	364	1.40
29	A"	319	305	2.97
30	A"	77	74	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.258	0.383	0.000
C2	0.000	1.091	0.000
C3	1.240	0.292	0.000
C4	1.227	-1.042	0.000
C5	-0.057	-1.802	0.000
C6	-1.258	-0.897	0.000
O7	0.004	2.318	0.000
H8	2.161	0.860	0.000
H9	2.152	-1.610	0.000
H10	-0.113	-2.465	0.877
H11	-2.225	-1.399	0.000
H12	-0.113	-2.465	-0.877

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4437	2.4998	2.8650	2.4935	1.2802	2.3109	3.4521	3.9494	3.1925	2.0272	3.1925
C2	1.4437		1.4747	2.4605	2.8937	2.3524	1.2277	2.1731	3.4528	3.6641	3.3390	3.6641
C3	2.4998	1.4747		1.3342	2.4640	2.7664	2.3731	1.0817	2.1093	3.1942	3.8557	3.1942
C4	2.8650	2.4605	1.3342		1.4932	2.4893	3.5759	2.1182	1.0847	2.1429	3.4710	2.1429
C5	2.4935	2.8937	2.4640	1.4932		1.5032	4.1213	3.4652	2.2175	1.1007	2.2048	1.1007
C6	1.2802	2.3524	2.7664	2.4893	1.5032		3.4544	3.8436	3.4830	2.1302	1.0897	2.1302
O7	2.3109	1.2277	2.3731	3.5759	4.1213	3.4544		2.6035	4.4767	4.8647	4.3346	4.8647
H8	3.4521	2.1731	1.0817	2.1182	3.4652	3.8436	2.6035		2.4694	4.1224	4.9333	4.1224
H9	3.9494	3.4528	2.1093	1.0847	2.2175	3.4830	4.4767	2.4694		2.5748	4.3818	2.5748
H10	3.1925	3.6641	3.1942	2.1429	1.1007	2.1302	4.8647	4.1224	2.5748		2.5233	1.7542
H11	2.0272	3.3390	3.8557	3.4710	2.2048	1.0897	4.3346	4.9333	4.3818	2.5233		2.5233
H12	3.1925	3.6641	3.1942	2.1429	1.1007	2.1302	4.8647	4.1224	2.5748	1.7542	2.5233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.865	N1	C2	O7	119.556
N1	C6	C5	127.048	N1	C6	H11	117.382
C2	N1	C6	119.331	C2	C3	C4	122.243
C2	C3	H8	115.587	C3	C2	O7	122.579
C3	C4	C5	121.158	C3	C4	H9	121.036
C4	C3	H8	122.169	C4	C5	C6	112.355
C4	C5	H10	110.496	C4	C5	H12	110.496
C5	C4	H9	117.806	C5	C6	H11	115.570
C6	C5	H10	108.797	C6	C5	H12	108.797
H10	C5	H12	105.659

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

using model chemistry: B1B95/3-21G

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	-0.509
2	C	0.563
3	C	-0.260
4	C	-0.150
5	C	-0.569
6	C	0.114
7	O	-0.443
8	H	0.242
9	H	0.236
10	H	0.269
11	H	0.240
12	H	0.269

	x	y	z	Total
	1.676	-5.299	0.000	5.558
CHELPG
AIM
ESP

	x	y	z
x	7.390	0.463	0.000
y	0.463	11.931	0.000
z	0.000	0.000	3.515

<r²>	179.916
(<r²>)^1/2	13.413

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

using model chemistry: B1B95/3-21G

States and conformations

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