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	hartrees
Energy at 0K	-323.242007
Energy at 298.15K	-323.248349
Nuclear repulsion energy	271.022372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3119	23.68
2	A'	3221	3072	4.31
3	A'	3210	3062	10.98
4	A'	3045	2904	1.63
5	A'	1724	1644	90.31
6	A'	1695	1617	81.46
7	A'	1623	1547	5.95
8	A'	1447	1380	33.37
9	A'	1442	1375	3.92
10	A'	1377	1314	0.26
11	A'	1355	1292	5.77
12	A'	1287	1227	12.93
13	A'	1243	1186	3.72
14	A'	1050	1001	8.99
15	A'	987	941	4.48
16	A'	937	894	5.64
17	A'	765	729	10.99
18	A'	598	571	3.97
19	A'	506	482	16.75
20	A'	443	423	13.62
21	A"	3078	2935	0.22
22	A"	1214	1158	4.16
23	A"	1025	978	3.42
24	A"	997	950	1.39
25	A"	893	852	0.32
26	A"	792	756	34.73
27	A"	568	541	15.07
28	A"	448	427	16.89
29	A"	286	273	1.32
30	A"	81	78	6.88

Atom	x (Å)	y (Å)	z (Å)
N1	1.317	-1.019	0.000
C2	1.256	0.275	0.000
C3	0.000	1.050	0.000
C4	-1.287	0.258	0.000
C5	-1.102	-1.224	0.000
C6	0.122	-1.776	0.000
O7	0.017	2.292	0.000
H8	2.179	0.846	0.000
H9	-1.883	0.573	0.869
H10	-1.987	-1.851	0.000
H11	0.278	-2.845	0.000
H12	-1.883	0.573	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2948	2.4521	2.9004	2.4278	1.4148	3.5568	2.0545	3.6783	3.4073	2.1019	3.6783
C2	1.2948		1.4759	2.5433	2.7938	2.3431	2.3675	1.0859	3.2707	3.8775	3.2699	3.2707
C3	2.4521	1.4759		1.5110	2.5261	2.8279	1.2425	2.1889	2.1277	3.5157	3.9046	2.1277
C4	2.9004	2.5433	1.5110		1.4930	2.4741	2.4160	3.5160	1.0997	2.2220	3.4752	1.0997
C5	2.4278	2.7938	2.5261	1.4930		1.3427	3.6892	3.8796	2.1432	1.0847	2.1288	2.1432
C6	1.4148	2.3431	2.8279	2.4741	1.3427		4.0690	3.3328	3.2081	2.1102	1.0807	3.2081
O7	3.5568	2.3675	1.2425	2.4160	3.6892	4.0690		2.6013	2.7051	4.6019	5.1437	2.7051
H8	2.0545	1.0859	2.1889	3.5160	3.8796	3.3328	2.6013		4.1631	4.9631	4.1527	4.1631
H9	3.6783	3.2707	2.1277	1.0997	2.1432	3.2081	2.7051	4.1631		2.5772	4.1360	1.7377
H10	3.4073	3.8775	3.5157	2.2220	1.0847	2.1102	4.6019	4.9631	2.5772		2.4727	2.5772
H11	2.1019	3.2699	3.9046	3.4752	2.1288	1.0807	5.1437	4.1527	4.1360	2.4727		4.1360
H12	3.6783	3.2707	2.1277	1.0997	2.1432	3.2081	2.7051	4.1631	1.7377	2.5772	4.1360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.374	N1	C2	H8	119.055
N1	C6	C5	123.368	N1	C6	H11	114.094
C2	N1	C6	119.644	C2	C3	C4	116.740
C2	C3	O7	120.893	C3	C2	H8	116.571
C3	C4	C5	114.469	C3	C4	H9	108.140
C3	C4	H12	108.140	C4	C3	O7	122.368
C4	C5	C6	121.405	C4	C5	H10	118.213
C5	C4	H9	110.588	C5	C4	H12	110.588
C5	C6	H11	122.537	C6	C5	H10	120.381
H9	C4	H12	104.389

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: B1B95/6-31G

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	-0.348
2	C	-0.001
3	C	0.316
4	C	-0.438
5	C	-0.101
6	C	-0.025
7	O	-0.420
8	H	0.198
9	H	0.232
10	H	0.174
11	H	0.181
12	H	0.232

	x	y	z	Total
	-2.585	-2.158	0.000	3.367
CHELPG
AIM
ESP

	x	y	z
x	9.361	0.664	0.000
y	0.664	11.154	0.000
z	0.000	0.000	3.978

<r²>	179.912
(<r²>)^1/2	13.413

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)