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	hartrees
Energy at 0K	-323.380401
Energy at 298.15K
HF Energy	-323.380401
Nuclear repulsion energy	271.267343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3090	36.54
2	A'	3110	3066	3.51
3	A'	3068	3025	21.25
4	A'	2964	2922	2.46
5	A'	1693	1669	191.41
6	A'	1628	1605	16.46
7	A'	1536	1515	8.62
8	A'	1391	1372	0.23
9	A'	1364	1345	27.47
10	A'	1331	1313	0.07
11	A'	1290	1272	5.83
12	A'	1209	1192	4.50
13	A'	1185	1168	6.94
14	A'	1010	996	9.07
15	A'	948	935	9.56
16	A'	911	898	4.41
17	A'	725	714	14.39
18	A'	577	569	4.55
19	A'	494	487	15.54
20	A'	435	429	11.44
21	A"	2983	2942	1.07
22	A"	1154	1138	3.53
23	A"	963	950	2.12
24	A"	951	938	0.06
25	A"	843	831	0.48
26	A"	737	727	24.69
27	A"	533	525	8.30
28	A"	402	396	13.79
29	A"	261	257	1.43
30	A"	11i	11i	6.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.319	-1.023	0.000
C2	1.256	0.266	0.000
C3	0.000	1.063	0.000
C4	-1.292	0.258	0.000
C5	-1.103	-1.223	0.000
C6	0.126	-1.765	0.000
O7	0.019	2.285	0.000
H8	2.186	0.838	0.000
H9	-1.889	0.575	0.868
H10	-1.984	-1.861	0.000
H11	0.272	-2.841	0.000
H12	-1.889	0.575	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2903	2.4681	2.9079	2.4303	1.4045	3.5540	2.0532	3.6872	3.4073	2.0981	3.6872
C2	1.2903		1.4878	2.5480	2.7898	2.3239	2.3679	1.0920	3.2770	3.8755	3.2592	3.2770
C3	2.4681	1.4878		1.5225	2.5385	2.8311	1.2216	2.1976	2.1352	3.5336	3.9140	2.1352
C4	2.9079	2.5480	1.5225		1.4927	2.4705	2.4138	3.5261	1.1001	2.2288	3.4713	1.1001
C5	2.4303	2.7898	2.5385	1.4927		1.3439	3.6828	3.8818	2.1455	1.0873	2.1238	2.1455
C6	1.4045	2.3239	2.8311	2.4705	1.3439		4.0512	3.3195	3.2079	2.1124	1.0861	3.2079
O7	3.5540	2.3679	1.2216	2.4138	3.6828	4.0512		2.6058	2.7046	4.6040	5.1323	2.7046
H8	2.0532	1.0920	2.1976	3.5261	3.8818	3.3195	2.6058		4.1746	4.9672	4.1475	4.1746
H9	3.6872	3.2770	2.1352	1.1001	2.1455	3.2079	2.7046	4.1746		2.5878	4.1345	1.7357
H10	3.4073	3.8755	3.5336	2.2288	1.0873	2.1124	4.6040	4.9672	2.5878		2.4596	2.5878
H11	2.0981	3.2592	3.9140	3.4713	2.1238	1.0861	5.1323	4.1475	4.1345	2.4596		4.1345
H12	3.6872	3.2770	2.1352	1.1001	2.1455	3.2079	2.7046	4.1746	1.7357	2.5878	4.1345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.248	N1	C2	H8	118.840
N1	C6	C5	124.413	N1	C6	H11	114.061
C2	N1	C6	118.790	C2	C3	C4	115.938
C2	C3	O7	121.184	C3	C2	H8	115.912
C3	C4	C5	114.445	C3	C4	H9	107.924
C3	C4	H12	107.924	C4	C3	O7	122.877
C4	C5	C6	121.166	C4	C5	H10	118.683
C5	C4	H9	110.769	C5	C4	H12	110.769
C5	C6	H11	121.526	C6	C5	H10	120.151
H9	C4	H12	104.477

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: B97D3/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	-0.120
2	C	-0.063
3	C	0.170
4	C	-0.116
5	C	-0.116
6	C	-0.066
7	O	-0.264
8	H	0.119
9	H	0.112
10	H	0.120
11	H	0.113
12	H	0.112

	x	y	z	Total
	-2.154	-1.946	0.000	2.902
CHELPG
AIM
ESP

	x	y	z
x	11.048	0.739	0.000
y	0.739	12.468	0.000
z	0.000	0.000	5.620

<r²>	179.737
(<r²>)^1/2	13.407

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)