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	hartrees
Energy at 0K	-323.292356
Energy at 298.15K	-323.299115
HF Energy	-323.292356
Nuclear repulsion energy	276.587683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3488	63.14
2	A'	3247	3121	2.52
3	A'	3230	3104	1.45
4	A'	3217	3092	1.81
5	A'	3188	3064	9.73
6	A'	1789	1720	603.74
7	A'	1686	1620	42.27
8	A'	1606	1543	58.74
9	A'	1506	1448	2.04
10	A'	1464	1407	5.13
11	A'	1392	1338	2.06
12	A'	1261	1212	17.72
13	A'	1227	1179	11.94
14	A'	1168	1122	14.07
15	A'	1119	1076	16.93
16	A'	1033	993	4.68
17	A'	1006	967	12.96
18	A'	834	802	6.68
19	A'	620	596	0.40
20	A'	550	529	6.79
21	A'	458	441	6.84
22	A"	1021	981	0.08
23	A"	961	923	0.04
24	A"	869	835	19.58
25	A"	782	752	60.63
26	A"	750	721	6.14
27	A"	715	687	39.68
28	A"	494	475	38.51
29	A"	394	379	0.99
30	A"	175	168	2.98

Atom	x (Å)	y (Å)
N1	-1.131	0.247
C2	0.000	1.062
C3	1.242	0.308
C4	1.253	-1.045
C5	0.041	-1.796
C6	-1.123	-1.113
O7	-0.107	2.273
H8	2.150	0.894
H9	2.197	-1.579
H10	0.049	-2.875
H11	-2.095	-1.590
H12	-2.007	0.745

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3938	2.3733	2.7113	2.3552	1.3597	2.2699	3.3440	3.7955	3.3376	2.0744	1.0079
C2	1.3938		1.4530	2.4515	2.8582	2.4477	1.2157	2.1567	3.4351	3.9373	3.3793	2.0314
C3	2.3733	1.4530		1.3530	2.4222	2.7591	2.3836	1.0810	2.1145	3.3988	3.8384	3.2778
C4	2.7113	2.4515	1.3530		1.4254	2.3773	3.5861	2.1367	1.0844	2.1901	3.3915	3.7190
C5	2.3552	2.8582	2.4222	1.4254		1.3503	4.0716	3.4180	2.1666	1.0791	2.1457	3.2638
C6	1.3597	2.4477	2.7591	2.3773	1.3503		3.5349	3.8396	3.3529	2.1169	1.0821	2.0574
O7	2.2699	1.2157	2.3836	3.5861	4.0716	3.5349		2.6451	4.4883	5.1504	4.3442	2.4375
H8	3.3440	2.1567	1.0810	2.1367	3.4180	3.8396	2.6451		2.4732	4.3149	4.9180	4.1594
H9	3.7955	3.4351	2.1145	1.0844	2.1666	3.3529	4.4883	2.4732		2.5084	4.2915	4.8033
H10	3.3376	3.9373	3.3988	2.1901	1.0791	2.1169	5.1504	4.3149	2.5084		2.4996	4.1635
H11	2.0744	3.3793	3.8384	3.3915	2.1457	1.0821	4.3442	4.9180	4.2915	2.4996		2.3370
H12	1.0079	2.0314	3.2778	3.7190	3.2638	2.0574	2.4375	4.1594	4.8033	4.1635	2.3370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.944	N1	C2	O7	120.731
N1	C6	C5	120.703	N1	C6	H11	115.862
C2	N1	C6	125.480	C2	N1	H12	114.571
C2	C3	C4	121.738	C2	C3	H8	115.890
C3	C2	O7	126.324	C3	C4	C5	121.316
C3	C4	H9	119.946	C4	C3	H8	122.372
C4	C5	C6	117.819	C4	C5	H10	121.351
C5	C4	H9	118.739	C5	C6	H11	123.434
C6	N1	H12	119.948	C6	C5	H10	120.831

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.019
2	C	0.186
3	C	-0.189
4	C	-0.074
5	C	-0.178
6	C	-0.037
7	O	-0.357
8	H	0.137
9	H	0.125
10	H	0.131
11	H	0.129
12	H	0.147

	x	y	z	Total
	-1.237	-4.031	0.000	4.217
CHELPG
AIM
ESP

	x	y	z
x	10.632	0.024	0.000
y	0.024	12.754	0.000
z	0.000	0.000	5.025

<r²>	175.140
(<r²>)^1/2	13.234

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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