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	hartrees
Energy at 0K	-323.382665
Energy at 298.15K
HF Energy	-323.382665
Nuclear repulsion energy	271.112537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3090	9.18
2	A	3099	3058	18.47
3	A	3047	3007	35.67
4	A	2986	2947	0.73
5	A	2965	2927	4.54
6	A	1684	1662	228.28
7	A	1647	1626	18.44
8	A	1567	1546	12.75
9	A	1394	1376	15.07
10	A	1376	1358	3.90
11	A	1350	1333	14.60
12	A	1285	1268	8.53
13	A	1220	1204	15.70
14	A	1205	1189	4.87
15	A	1127	1113	12.14
16	A	1000	987	0.09
17	A	991	978	24.89
18	A	969	957	0.45
19	A	961	949	4.34
20	A	908	896	9.73
21	A	896	884	1.21
22	A	760	750	33.28
23	A	739	729	12.27
24	A	549	541	7.51
25	A	519	513	0.24
26	A	506	500	9.74
27	A	442	436	2.04
28	A	437	432	13.26
29	A	245	242	2.20
30	A	34i	34i	12.08

Atom	x (Å)	y (Å)	z (Å)
N1	1.209	-1.198	0.000
C2	-0.243	-1.252	-0.000
C3	-1.065	0.037	-0.000
C4	-0.294	1.288	-0.000
C5	1.056	1.239	0.000
C6	1.763	-0.042	-0.000
O7	-2.288	0.014	0.000
H8	-0.555	-1.853	0.866
H9	-0.850	2.222	0.000
H10	1.651	2.150	0.000
H11	2.856	-0.015	0.000
H12	-0.555	-1.853	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4531	2.5879	2.9050	2.4416	1.2816	3.7008	2.0713	3.9918	3.3771	2.0281	2.0713
C2	1.4531		1.5288	2.5406	2.8092	2.3428	2.4048	1.0996	3.5265	3.8940	3.3370	1.0996
C3	2.5879	1.5288		1.4697	2.4380	2.8296	1.2228	2.1409	2.1956	3.4415	3.9215	2.1409
C4	2.9050	2.5406	1.4697		1.3507	2.4499	2.3663	3.2688	1.0868	2.1276	3.4085	3.2688
C5	2.4416	2.8092	2.4380	1.3507		1.4635	3.5610	3.5923	2.1443	1.0885	2.1933	3.5923
C6	1.2816	2.3428	2.8296	2.4499	1.4635		4.0514	3.0663	3.4576	2.1954	1.0930	3.0663
O7	3.7008	2.4048	1.2228	2.3663	3.5610	4.0514		2.6906	2.6351	4.4810	5.1438	2.6907
H8	2.0713	1.0996	2.1409	3.2688	3.5923	3.0663	2.6906		4.1765	4.6521	3.9703	1.7329
H9	3.9918	3.5265	2.1956	1.0868	2.1443	3.4576	2.6351	4.1765		2.5019	4.3282	4.1765
H10	3.3771	3.8940	3.4415	2.1276	1.0885	2.1954	4.4810	4.6521	2.5019		2.4772	4.6521
H11	2.0281	3.3370	3.9215	3.4085	2.1933	1.0930	5.1438	3.9703	4.3282	2.4772		3.9703
H12	2.0713	1.0996	2.1409	3.2688	3.5923	3.0663	2.6907	1.7329	4.1765	4.6521	3.9703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.326	N1	C2	H8	107.617
N1	C2	H12	107.617	N1	C6	C5	125.549
N1	C6	H11	116.922	C2	N1	C6	117.624
C2	C3	C4	116.068	C2	C3	O7	121.373
C3	C2	H8	107.928	C3	C2	H12	107.930
C3	C4	C5	119.443	C3	C4	H9	117.530
C4	C3	O7	122.558	C4	C5	C6	120.988
C4	C5	H10	121.119	C5	C4	H9	123.026
C5	C6	H11	117.529	C6	C5	H10	117.892
H8	C2	H12	104.309

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.960
2	C	0.333
3	C	0.355
4	C	0.109
5	C	0.111
6	C	0.201
7	O	-0.748
8	H	0.136
9	H	0.115
10	H	0.102
11	H	0.109
12	H	0.136

	x	y	z	Total
	2.550	1.676	-0.000	3.051
CHELPG
AIM
ESP

	x	y	z
x	13.497	0.309	0.000
y	0.309	11.400	0.000
z	0.000	0.000	6.566

<r²>	180.183
(<r²>)^1/2	13.423

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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