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	hartrees
Energy at 0K	-323.139000
Energy at 298.15K	-323.145322
Nuclear repulsion energy	272.872862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3087	5.09
2	A'	3207	3050	8.71
3	A'	3132	2978	40.03
4	A'	3035	2886	3.95
5	A'	1831	1741	258.87
6	A'	1759	1672	90.54
7	A'	1709	1625	40.60
8	A'	1452	1381	8.99
9	A'	1435	1365	30.06
10	A'	1429	1359	50.24
11	A'	1391	1323	3.96
12	A'	1249	1188	62.85
13	A'	1157	1101	26.62
14	A'	1015	965	2.80
15	A'	966	918	17.08
16	A'	910	865	6.44
17	A'	798	759	6.44
18	A'	596	566	0.28
19	A'	550	523	2.27
20	A'	473	449	3.62
21	A"	3058	2908	2.80
22	A"	1212	1153	0.00
23	A"	1038	987	2.44
24	A"	1005	956	6.11
25	A"	879	835	25.50
26	A"	800	761	17.56
27	A"	608	578	5.89
28	A"	372	354	1.46
29	A"	306	291	3.88
30	A"	68	65	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.251	0.402	0.000
C2	0.000	1.087	0.000
C3	1.246	0.282	0.000
C4	1.221	-1.055	0.000
C5	-0.074	-1.792	0.000
C6	-1.260	-0.872	0.000
O7	0.023	2.296	0.000
H8	2.171	0.852	0.000
H9	2.139	-1.640	0.000
H10	-0.146	-2.460	0.872
H11	-2.240	-1.365	0.000
H12	-0.146	-2.460	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4268	2.5002	2.8694	2.4893	1.2741	2.2831	3.4513	3.9577	3.1895	2.0239	3.1895
C2	1.4268		1.4838	2.4659	2.8800	2.3299	1.2087	2.1833	3.4662	3.6561	3.3206	3.6561
C3	2.5002	1.4838		1.3372	2.4582	2.7592	2.3561	1.0861	2.1192	3.1964	3.8548	3.1964
C4	2.8694	2.4659	1.3372		1.4898	2.4876	3.5584	2.1304	1.0888	2.1453	3.4740	2.1453
C5	2.4893	2.8800	2.4582	1.4898		1.5005	4.0887	3.4681	2.2186	1.1008	2.2070	1.1008
C6	1.2741	2.3299	2.7592	2.4876	1.5005		3.4183	3.8396	3.4849	2.1267	1.0960	2.1267
O7	2.2831	1.2087	2.3561	3.5584	4.0887	3.4183		2.5875	4.4684	4.8384	4.3033	4.8384
H8	3.4513	2.1833	1.0861	2.1304	3.4681	3.8396	2.5875		2.4920	4.1348	4.9356	4.1348
H9	3.9577	3.4662	2.1192	1.0888	2.2186	3.4849	4.4684	2.4920		2.5796	4.3873	2.5796
H10	3.1895	3.6561	3.1964	2.1453	1.1008	2.1267	4.8384	4.1348	2.5796		2.5186	1.7431
H11	2.0239	3.3206	3.8548	3.4740	2.2070	1.0960	4.3033	4.9356	4.3873	2.5186		2.5186
H12	3.1895	3.6561	3.1964	2.1453	1.1008	2.1267	4.8384	4.1348	2.5796	1.7431	2.5186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.398	N1	C2	O7	119.831
N1	C6	C5	127.387	N1	C6	H11	117.077
C2	N1	C6	119.119	C2	C3	C4	121.795
C2	C3	H8	115.460	C3	C2	O7	121.770
C3	C4	C5	120.717	C3	C4	H9	121.404
C4	C3	H8	122.745	C4	C5	C6	112.583
C4	C5	H10	110.910	C4	C5	H12	110.910
C5	C4	H9	117.879	C5	C6	H11	115.536
C6	C5	H10	108.705	C6	C5	H12	108.705
H10	C5	H12	104.696

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: HSEh1PBE/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	-0.408
2	C	0.541
3	C	-0.193
4	C	-0.128
5	C	-0.442
6	C	0.070
7	O	-0.449
8	H	0.193
9	H	0.188
10	H	0.221
11	H	0.186
12	H	0.221

	x	y	z	Total
	1.467	-5.551	0.000	5.742
CHELPG
AIM
ESP

	x	y	z
x	8.049	0.411	0.000
y	0.411	12.503	0.000
z	0.000	0.000	4.213

<r²>	178.053
(<r²>)^1/2	13.344

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)