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	hartrees
Energy at 0K	-323.474614
Energy at 298.15K	-323.481068
HF Energy	-323.474614
Nuclear repulsion energy	272.802383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3077	3.93
2	A'	3179	3039	8.00
3	A'	3145	3007	19.44
4	A'	3042	2908	5.98
5	A'	1808	1728	282.65
6	A'	1743	1666	20.46
7	A'	1711	1636	13.68
8	A'	1435	1372	4.64
9	A'	1430	1367	29.00
10	A'	1398	1336	3.44
11	A'	1360	1300	2.89
12	A'	1294	1237	13.67
13	A'	1177	1125	3.09
14	A'	1040	994	10.63
15	A'	978	935	18.25
16	A'	901	861	6.59
17	A'	770	736	8.06
18	A'	576	550	5.57
19	A'	525	502	7.74
20	A'	449	429	20.53
21	A"	3061	2927	2.63
22	A"	1268	1212	0.19
23	A"	1054	1008	1.01
24	A"	1002	958	23.43
25	A"	949	908	0.15
26	A"	823	787	22.94
27	A"	596	569	10.10
28	A"	384	367	10.60
29	A"	320	306	11.06
30	A"	109	104	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	-1.273	-1.029	0.000
C2	-1.233	0.237	0.000
C3	0.000	1.078	0.000
C4	1.266	0.350	0.000
C5	1.244	-0.979	0.000
C6	-0.024	-1.755	0.000
O7	-0.087	2.288	0.000
H8	-2.172	0.786	0.000
H9	2.182	0.924	0.000
H10	2.167	-1.547	0.000
H11	-0.043	-2.427	0.865
H12	-0.043	-2.427	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2668	2.4614	2.8889	2.5170	1.4448	3.5229	2.0251	3.9685	3.4785	2.0529	2.0529
C2	1.2668		1.4924	2.5013	2.7596	2.3307	2.3498	1.0871	3.4836	3.8399	3.0433	3.0433
C3	2.4614	1.4924		1.4597	2.4039	2.8329	1.2136	2.1915	2.1875	3.4038	3.6100	3.6100
C4	2.8889	2.5013	1.4597		1.3300	2.4689	2.3630	3.4649	1.0810	2.1008	3.1896	3.1896
C5	2.5170	2.7596	2.4039	1.3300		1.4859	3.5282	3.8447	2.1218	1.0838	2.1210	2.1210
C6	1.4448	2.3307	2.8329	2.4689	1.4859		4.0439	3.3271	3.4700	2.2005	1.0952	1.0952
O7	3.5229	2.3498	1.2136	2.3630	3.5282	4.0439		2.5703	2.6476	4.4485	4.7940	4.7940
H8	2.0251	1.0871	2.1915	3.4649	3.8447	3.3271	2.5703		4.3562	4.9262	3.9497	3.9497
H9	3.9685	3.4836	2.1875	1.0810	2.1218	3.4700	2.6476	4.3562		2.4708	4.1139	4.1139
H10	3.4785	3.8399	3.4038	2.1008	1.0838	2.2005	4.4485	4.9262	2.4708		2.5309	2.5309
H11	2.0529	3.0433	3.6100	3.1896	2.1210	1.0952	4.7940	3.9497	4.1139	2.5309		1.7296
H12	2.0529	3.0433	3.6100	3.1896	2.1210	1.0952	4.7940	3.9497	4.1139	2.5309	1.7296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.067	N1	C2	H8	118.503
N1	C6	C5	118.364	N1	C6	H11	107.041
N1	C6	H12	107.041	C2	N1	C6	118.381
C2	C3	C4	115.835	C2	C3	O7	120.181
C3	N1	H8	57.497	C3	C4	C5	118.946
C3	C4	H9	118.091	C4	C3	O7	123.984
C4	C5	C6	122.406	C4	C5	H10	120.648
C5	C4	H9	122.962	C5	C6	H11	109.583
C5	C6	H12	109.583	C6	C5	H10	116.946
H11	C6	H12	104.296

All results from a given calculation for C₅H₅NO (3(6H)-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	-0.169
2	C	-0.091
3	C	0.219
4	C	-0.173
5	C	-0.127
6	C	0.011
7	O	-0.291
8	H	0.139
9	H	0.140
10	H	0.139
11	H	0.102
12	H	0.102

	x	y	z	Total
	1.906	-3.160	0.000	3.690
CHELPG
AIM
ESP

	x	y	z
x	9.015	-0.648	0.000
y	-0.648	13.287	0.000
z	0.000	0.000	5.457

<r²>	178.447
(<r²>)^1/2	13.358

All results from a given calculation for C5H5NO (3(6H)-Pyridinone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(6H)-Pyridinone)