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	hartrees
Energy at 0K	-323.151643
Energy at 298.15K	-323.157906
HF Energy	-323.151643
Nuclear repulsion energy	271.975236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3086	4.09
2	A'	3206	3061	9.61
3	A'	3162	3019	26.40
4	A'	3057	2919	3.26
5	A'	1790	1709	252.21
6	A'	1735	1657	24.17
7	A'	1663	1587	11.20
8	A'	1435	1370	24.77
9	A'	1409	1346	4.48
10	A'	1386	1323	17.56
11	A'	1338	1278	14.44
12	A'	1269	1212	11.04
13	A'	1158	1106	8.14
14	A'	1044	997	29.71
15	A'	984	939	3.54
16	A'	950	908	10.70
17	A'	774	739	12.25
18	A'	563	537	5.47
19	A'	520	497	11.52
20	A'	447	427	16.40
21	A"	3089	2950	0.00
22	A"	1237	1181	5.19
23	A"	1030	983	0.04
24	A"	1000	955	0.82
25	A"	925	884	2.17
26	A"	785	750	42.61
27	A"	536	512	0.31
28	A"	465	444	2.46
29	A"	260	248	2.75
30	A"	59	56	13.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-1.235	0.000
C2	-1.260	0.207	0.000
C3	0.000	1.063	0.000
C4	1.282	0.331	0.000
C5	1.276	-1.015	0.000
C6	0.006	-1.760	0.000
O7	-0.059	2.277	0.000
H8	-1.863	0.498	0.870
H9	2.191	0.926	0.000
H10	2.200	-1.589	0.000
H11	0.069	-2.851	0.000
H12	-1.863	0.498	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4457	2.5711	2.8957	2.4395	1.2732	3.6787	2.0648	3.9825	3.3724	2.0266	2.0648
C2	1.4457		1.5233	2.5451	2.8147	2.3394	2.3933	1.0975	3.5257	3.8984	3.3342	1.0975
C3	2.5711	1.5233		1.4760	2.4377	2.8230	1.2159	2.1320	2.1957	3.4455	3.9141	2.1320
C4	2.8957	2.5451	1.4760		1.3456	2.4498	2.3636	3.2671	1.0868	2.1282	3.4050	3.2671
C5	2.4395	2.8147	2.4377	1.3456		1.4726	3.5522	3.5911	2.1456	1.0882	2.1971	3.5911
C6	1.2732	2.3394	2.8230	2.4498	1.4726		4.0380	3.0578	3.4629	2.2007	1.0924	3.0578
O7	3.6787	2.3933	1.2159	2.3636	3.5522	4.0380		2.6783	2.6254	4.4779	5.1296	2.6783
H8	2.0648	1.0975	2.1320	3.2671	3.5911	3.0578	2.6783		4.1686	4.6497	3.9632	1.7393
H9	3.9825	3.5257	2.1957	1.0868	2.1456	3.4629	2.6254	4.1686		2.5148	4.3320	4.1686
H10	3.3724	3.8984	3.4455	2.1282	1.0882	2.2007	4.4779	4.6497	2.5148		2.4762	4.6497
H11	2.0266	3.3342	3.9141	3.4050	2.1971	1.0924	5.1296	3.9632	4.3320	2.4762		3.9632
H12	2.0648	1.0975	2.1320	3.2671	3.5911	3.0578	2.6783	1.7393	4.1686	4.6497	3.9632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.966	N1	C2	H8	107.772
N1	C2	H12	107.772	N1	C6	C5	125.206
N1	C6	H11	117.698	C2	N1	C6	118.586
C2	C3	C4	116.099	C2	C3	O7	121.380
C3	C2	H8	107.765	C3	C2	H12	107.765
C3	C4	C5	119.454	C3	C4	H9	117.101
C4	C3	O7	122.521	C4	C5	C6	120.689
C4	C5	H10	121.595	C5	C4	H9	123.445
C5	C6	H11	117.096	C6	C5	H10	117.716
H8	C2	H12	104.816

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.108
2	C	-0.328
3	C	0.162
4	C	-0.066
5	C	0.110
6	C	-0.282
7	O	-0.445
8	H	0.219
9	H	0.184
10	H	0.176
11	H	0.159
12	H	0.219

	x	y	z	Total
	1.834	-2.544	0.000	3.136
CHELPG
AIM
ESP

	x	y	z
x	10.446	-0.454	0.000
y	-0.454	12.682	0.000
z	0.000	0.000	5.842

<r²>	179.120
(<r²>)^1/2	13.384

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)