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	hartrees
Energy at 0K	-323.523418
Energy at 298.15K	-323.530190
HF Energy	-323.523418
Nuclear repulsion energy	276.569553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3482	62.45
2	A'	3258	3115	3.44
3	A'	3236	3094	2.30
4	A'	3234	3091	1.07
5	A'	3203	3062	9.27
6	A'	1801	1722	650.82
7	A'	1703	1628	41.83
8	A'	1616	1545	67.44
9	A'	1513	1446	1.49
10	A'	1471	1406	6.74
11	A'	1400	1339	3.49
12	A'	1267	1211	21.42
13	A'	1242	1187	10.26
14	A'	1181	1129	16.78
15	A'	1123	1074	16.94
16	A'	1029	984	5.23
17	A'	1010	965	13.02
18	A'	835	798	8.97
19	A'	622	594	0.31
20	A'	555	530	7.16
21	A'	464	443	6.85
22	A"	1029	984	0.19
23	A"	964	921	0.02
24	A"	873	835	23.04
25	A"	783	749	47.61
26	A"	746	713	16.09
27	A"	712	681	42.66
28	A"	497	475	41.01
29	A"	393	376	1.41
30	A"	174	166	2.74

Atom	x (Å)	y (Å)
N1	-1.130	0.236
C2	0.000	1.058
C3	1.241	0.320
C4	1.258	-1.033
C5	0.057	-1.791
C6	-1.115	-1.120
O7	-0.134	2.267
H8	2.150	0.903
H9	2.208	-1.551
H10	0.068	-2.869
H11	-2.079	-1.605
H12	-2.006	0.734

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3976	2.3730	2.7046	2.3488	1.3555	2.2628	3.3473	3.7864	3.3272	2.0711	1.0076
C2	1.3976		1.4437	2.4402	2.8489	2.4464	1.2173	2.1552	3.4176	3.9266	3.3785	2.0321
C3	2.3730	1.4437		1.3534	2.4199	2.7615	2.3842	1.0796	2.1061	3.3975	3.8382	3.2735
C4	2.7046	2.4402	1.3534		1.4195	2.3749	3.5824	2.1319	1.0819	2.1874	3.3860	3.7119
C5	2.3488	2.8489	2.4199	1.4195		1.3511	4.0627	3.4109	2.1638	1.0778	2.1448	3.2608
C6	1.3555	2.4464	2.7615	2.3749	1.3511		3.5264	3.8409	3.3511	2.1112	1.0793	2.0567
O7	2.2628	1.2173	2.3842	3.5824	4.0627	3.5264		2.6604	4.4797	5.1399	4.3337	2.4197
H8	3.3473	2.1552	1.0796	2.1319	3.4109	3.8409	2.6604		2.4550	4.3081	4.9170	4.1592
H9	3.7864	3.4176	2.1061	1.0819	2.1638	3.3511	4.4797	2.4550		2.5132	4.2876	4.7937
H10	3.3272	3.9266	3.3975	2.1874	1.0778	2.1112	5.1399	4.3081	2.5132		2.4910	4.1567
H11	2.0711	3.3785	3.8382	3.3860	2.1448	1.0793	4.3337	4.9170	4.2876	2.4910		2.3404
H12	1.0076	2.0321	3.2735	3.7119	3.2608	2.0567	2.4197	4.1592	4.7937	4.1567	2.3404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.253	N1	C2	O7	119.685
N1	C6	C5	120.407	N1	C6	H11	116.094
C2	N1	C6	125.387	C2	N1	H12	114.335
C2	C3	C4	121.440	C2	C3	H8	116.580
C3	C2	O7	127.062	C3	C4	C5	121.530
C3	C4	H9	119.312	C4	C3	H8	121.979
C4	C5	C6	117.982	C4	C5	H10	121.706
C5	C4	H9	119.159	C5	C6	H11	123.499
C6	N1	H12	120.278	C6	C5	H10	120.312

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

using model chemistry: wB97X-D/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	-0.004
2	C	0.179
3	C	-0.172
4	C	-0.092
5	C	-0.160
6	C	-0.048
7	O	-0.364
8	H	0.141
9	H	0.123
10	H	0.134
11	H	0.121
12	H	0.143

	x	y	z	Total
	-1.223	-4.065	0.000	4.245
CHELPG
AIM
ESP

	x	y	z
x	10.511	0.009	0.000
y	0.009	12.692	0.000
z	0.000	0.000	5.036

<r²>	175.100
(<r²>)^1/2	13.233

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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