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	hartrees
Energy at 0K	-323.390736
Energy at 298.15K
HF Energy	-323.390736
Nuclear repulsion energy	271.094547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3088	8.89
2	A	3105	3057	18.31
3	A	3052	3005	35.46
4	A	2992	2946	0.67
5	A	2972	2926	4.26
6	A	1676	1650	219.19
7	A	1646	1621	25.00
8	A	1566	1543	12.92
9	A	1395	1373	15.57
10	A	1375	1354	3.92
11	A	1349	1328	14.89
12	A	1285	1266	8.52
13	A	1220	1202	15.69
14	A	1206	1188	4.75
15	A	1127	1110	11.75
16	A	1000	985	0.07
17	A	989	974	24.57
18	A	970	955	0.41
19	A	963	948	4.11
20	A	907	893	9.71
21	A	897	883	1.23
22	A	761	750	33.44
23	A	739	728	12.15
24	A	550	541	7.80
25	A	521	513	0.29
26	A	507	499	9.64
27	A	443	436	2.05
28	A	436	430	13.03
29	A	247	243	2.23
30	A	25i	25i	12.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.210	-1.198	0.000
C2	-0.243	-1.251	-0.000
C3	-1.065	0.037	-0.000
C4	-0.294	1.288	-0.000
C5	1.055	1.239	0.000
C6	1.763	-0.042	0.000
O7	-2.289	0.014	0.000
H8	-0.554	-1.852	0.866
H9	-0.850	2.221	0.000
H10	1.650	2.150	0.000
H11	2.856	-0.013	0.000
H12	-0.554	-1.852	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4538	2.5879	2.9050	2.4414	1.2819	3.7027	2.0714	3.9914	3.3769	2.0278	2.0714
C2	1.4538		1.5279	2.5395	2.8083	2.3429	2.4056	1.0993	3.5252	3.8928	3.3369	1.0993
C3	2.5879	1.5279		1.4691	2.4371	2.8292	1.2247	2.1400	2.1951	3.4402	3.9207	2.1400
C4	2.9050	2.5395	1.4691		1.3505	2.4496	2.3671	3.2676	1.0865	2.1267	3.4079	3.2676
C5	2.4414	2.8083	2.4371	1.3505		1.4631	3.5619	3.5911	2.1436	1.0882	2.1928	3.5912
C6	1.2819	2.3429	2.8292	2.4496	1.4631		4.0529	3.0660	3.4567	2.1950	1.0926	3.0660
O7	3.7027	2.4056	1.2247	2.3671	3.5619	4.0529		2.6911	2.6355	4.4810	5.1449	2.6912
H8	2.0714	1.0993	2.1400	3.2676	3.5911	3.0660	2.6911		4.1752	4.6507	3.9699	1.7325
H9	3.9914	3.5252	2.1951	1.0865	2.1436	3.4567	2.6355	4.1752		2.5003	4.3270	4.1752
H10	3.3769	3.8928	3.4402	2.1267	1.0882	2.1950	4.4810	4.6507	2.5003		2.4771	4.6507
H11	2.0278	3.3369	3.9207	3.4079	2.1928	1.0926	5.1449	3.9699	4.3270	2.4771		3.9699
H12	2.0714	1.0993	2.1400	3.2676	3.5912	3.0660	2.6912	1.7325	4.1752	4.6507	3.9699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.421	N1	C2	H8	107.641
N1	C2	H12	107.641	N1	C6	C5	125.473
N1	C6	H11	117.077	C2	N1	C6	117.700
C2	C3	C4	115.834	C2	C3	O7	121.451
C3	C2	H8	107.979	C3	C2	H12	107.979
C3	C4	C5	119.561	C3	C4	H9	117.616
C4	C3	O7	122.715	C4	C5	C6	121.012
C4	C5	H10	121.023	C5	C4	H9	122.823
C5	C6	H11	117.450	C6	C5	H10	117.965
H8	C2	H12	104.001

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

using model chemistry: B97D3/aug-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	-0.421
2	C	-0.056
3	C	0.852
4	C	-0.491
5	C	0.003
6	C	-0.311
7	O	-0.864
8	H	0.162
9	H	0.390
10	H	0.195
11	H	0.378
12	H	0.162

	x	y	z	Total
	2.544	1.669	-0.000	3.043
CHELPG
AIM
ESP

	x	y	z
x	13.559	0.297	0.000
y	0.297	11.493	0.000
z	0.000	0.000	6.607

<r²>	180.189
(<r²>)^1/2	13.423

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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