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	hartrees
Energy at 0K	-323.276103
Energy at 298.15K	-323.282250
HF Energy	-323.276103
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3092	22.85
2	A	3123	3062	10.39
3	A	3057	2997	50.19
4	A	3048	2988	4.10
5	A	2944	2886	2.65
6	A	1754	1720	197.66
7	A	1664	1631	49.38
8	A	1548	1518	116.17
9	A	1414	1386	21.51
10	A	1410	1382	19.92
11	A	1385	1358	15.20
12	A	1300	1275	2.53
13	A	1185	1162	20.41
14	A	1157	1135	5.88
15	A	1114	1092	52.33
16	A	990	971	1.63
17	A	984	965	5.08
18	A	961	943	12.11
19	A	951	933	14.24
20	A	939	920	4.93
21	A	899	881	5.97
22	A	750	735	4.04
23	A	685	672	46.15
24	A	600	588	1.48
25	A	563	552	0.15
26	A	516	506	1.06
27	A	455	446	1.91
28	A	417	409	5.16
29	A	260	255	2.38
30	A	75	73	2.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.370	-1.280	0.197
C2	1.047	-0.041	0.022
C3	0.256	1.255	0.246
C4	-1.202	1.136	-0.084
C5	-1.759	-0.090	-0.193
C6	-0.924	-1.265	0.054
O7	2.230	-0.023	-0.275
H8	0.750	2.064	-0.310
H9	-1.792	2.048	-0.200
H10	-2.819	-0.231	-0.405
H11	-1.432	-2.235	0.139
H12	0.357	1.529	1.315

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4224	2.5378	2.8958	2.4699	1.3020	2.2943	3.4036	3.9880	3.4105	2.0405	3.0227
C2	1.4224		1.5347	2.5405	2.8148	2.3205	1.2203	2.1522	3.5318	3.8942	3.3128	2.1474
C3	2.5378	1.5347		1.4994	2.4624	2.7897	2.4087	1.0992	2.2412	3.4769	3.8787	1.1083
C4	2.8958	2.5405	1.4994		1.3514	2.4215	3.6275	2.1727	1.0922	2.1420	3.3868	2.1311
C5	2.4699	2.8148	2.4624	1.3514		1.4627	3.9909	3.3090	2.1380	1.0900	2.1953	3.0616
C6	1.3020	2.3205	2.7897	2.4215	1.4627		3.4062	3.7444	3.4343	2.2071	1.0983	3.3226
O7	2.2943	1.2203	2.4087	3.6275	3.9909	3.4062		2.5592	4.5248	5.0553	4.2989	2.9059
H8	3.4036	2.1522	1.0992	2.1727	3.3090	3.7444	2.5592		2.5444	4.2442	4.8425	1.7562
H9	3.9880	3.5318	2.2412	1.0922	2.1380	3.4343	4.5248	2.5444		2.5078	4.3115	2.6806
H10	3.4105	3.8942	3.4769	2.1420	1.0900	2.2071	5.0553	4.2442	2.5078		2.4974	4.0179
H11	2.0405	3.3128	3.8787	3.3868	2.1953	1.0983	4.2989	4.8425	4.3115	2.4974		4.3304
H12	3.0227	2.1474	1.1083	2.1311	3.0616	3.3226	2.9059	1.7562	2.6806	4.0179	4.3304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.769	N1	C2	O7	119.716
N1	C6	C5	126.729	N1	C6	H11	116.164
C2	N1	C6	117.485	C2	C3	C4	114.837
C2	C3	H8	108.163	C2	C3	H12	107.205
C3	C2	O7	120.754	C3	C4	C5	119.677
C3	C4	H9	118.747	C4	C3	H8	111.945
C4	C3	H12	109.032	C4	C5	C6	118.797
C4	C5	H10	122.322	C5	C4	H9	121.569
C5	C6	H11	117.108	C6	C5	H10	118.846
H8	C3	H12	105.112

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

using model chemistry: B97D3/6-31G*

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	-0.388
2	C	0.523
3	C	-0.424
4	C	-0.095
5	C	-0.124
6	C	0.041
7	O	-0.417
8	H	0.202
9	H	0.164
10	H	0.152
11	H	0.160
12	H	0.207

	x	y	z	Total
	-4.377	2.182	0.460	4.913
CHELPG
AIM
ESP

	x	y	z
x	11.187	0.462	0.184
y	0.462	9.806	-0.014
z	0.184	-0.014	4.513

<r²>	176.823
(<r²>)^1/2	13.297

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

using model chemistry: B97D3/6-31G*

States and conformations

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