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	hartrees
Energy at 0K	-323.265113
Energy at 298.15K	-323.271635
HF Energy	-323.265113
Nuclear repulsion energy	274.260807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3464	48.73
2	A'	3161	3122	2.72
3	A'	3143	3105	1.95
4	A'	3128	3090	2.71
5	A'	3099	3062	10.87
6	A'	1705	1685	525.96
7	A'	1613	1593	38.23
8	A'	1540	1522	41.94
9	A'	1451	1433	1.15
10	A'	1411	1394	3.27
11	A'	1342	1326	1.29
12	A'	1207	1193	21.37
13	A'	1185	1170	4.72
14	A'	1126	1113	14.81
15	A'	1080	1067	16.82
16	A'	1003	991	3.47
17	A'	972	961	11.88
18	A'	797	787	7.24
19	A'	598	591	0.95
20	A'	530	524	5.28
21	A'	441	435	5.85
22	A"	969	958	0.01
23	A"	907	896	0.02
24	A"	830	820	14.11
25	A"	746	737	59.13
26	A"	718	709	3.02
27	A"	691	682	37.59
28	A"	471	465	35.67
29	A"	380	375	0.95
30	A"	162	161	2.67

Atom	x (Å)	y (Å)
N1	-1.140	0.231
C2	0.000	1.069
C3	1.246	0.325
C4	1.269	-1.045
C5	0.065	-1.807
C6	-1.124	-1.132
O7	-0.137	2.294
H8	2.161	0.917
H9	2.228	-1.567
H10	0.079	-2.894
H11	-2.096	-1.624
H12	-2.026	0.734

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4146	2.3882	2.7258	2.3676	1.3634	2.2929	3.3712	3.8176	3.3542	2.0872	1.0181
C2	1.4146		1.4515	2.4650	2.8762	2.4714	1.2323	2.1662	3.4509	3.9634	3.4125	2.0532
C3	2.3882	1.4515		1.3698	2.4370	2.7827	2.4062	1.0891	2.1312	3.4240	3.8693	3.2974
C4	2.7258	2.4650	1.3698		1.4245	2.3947	3.6221	2.1546	1.0918	2.1990	3.4145	3.7436
C5	2.3676	2.8762	2.4370	1.4245		1.3676	4.1051	3.4362	2.1756	1.0872	2.1692	3.2900
C6	1.3634	2.4714	2.7827	2.3947	1.3676		3.5648	3.8716	3.3800	2.1333	1.0893	2.0718
O7	2.2929	1.2323	2.4062	3.6221	4.1051	3.5648		2.6791	4.5272	5.1917	4.3798	2.4492
H8	3.3712	2.1662	1.0891	2.1546	3.4362	3.8716	2.6791		2.4843	4.3421	4.9575	4.1905
H9	3.8176	3.4509	2.1312	1.0918	2.1756	3.3800	4.5272	2.4843		2.5256	4.3242	4.8355
H10	3.3542	3.9634	3.4240	2.1990	1.0872	2.1333	5.1917	4.3421	2.5256		2.5185	4.1935
H11	2.0872	3.4125	3.8693	3.4145	2.1692	1.0893	4.3798	4.9575	4.3242	2.5185		2.3585
H12	1.0181	2.0532	3.2974	3.7436	3.2900	2.0718	2.4492	4.1905	4.8355	4.1935	2.3585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.865	N1	C2	O7	119.900
N1	C6	C5	120.215	N1	C6	H11	116.192
C2	N1	C6	125.648	C2	N1	H12	114.140
C2	C3	C4	121.766	C2	C3	H8	116.270
C3	C2	O7	127.234	C3	C4	C5	121.405
C3	C4	H9	119.512	C4	C3	H8	121.964
C4	C5	C6	118.101	C4	C5	H10	121.634
C5	C4	H9	119.083	C5	C6	H11	123.593
C6	N1	H12	120.212	C6	C5	H10	120.266

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.043
2	C	0.118
3	C	-0.137
4	C	-0.086
5	C	-0.140
6	C	-0.024
7	O	-0.321
8	H	0.110
9	H	0.114
10	H	0.118
11	H	0.119
12	H	0.173

	x	y	z	Total
	-1.208	-3.969	0.000	4.149
CHELPG
AIM
ESP

	x	y	z
x	11.310	0.015	0.000
y	0.015	13.631	0.000
z	0.000	0.000	5.691

<r²>	177.989
(<r²>)^1/2	13.341

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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