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	hartrees
Energy at 0K	-323.474650
Energy at 298.15K	-323.480903
HF Energy	-323.474650
Nuclear repulsion energy	272.943504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3086	20.80
2	A'	3195	3056	1.23
3	A'	3157	3020	10.55
4	A'	3046	2914	2.38
5	A'	1812	1734	237.98
6	A'	1724	1649	15.82
7	A'	1659	1587	3.20
8	A'	1439	1377	0.49
9	A'	1407	1346	25.10
10	A'	1371	1312	1.39
11	A'	1343	1285	8.00
12	A'	1260	1205	5.67
13	A'	1228	1175	2.75
14	A'	1038	993	13.17
15	A'	976	933	6.93
16	A'	945	904	4.28
17	A'	751	718	13.59
18	A'	593	568	4.51
19	A'	507	485	15.40
20	A'	451	431	14.59
21	A"	3076	2943	0.16
22	A"	1201	1149	4.23
23	A"	1015	971	1.15
24	A"	994	951	0.06
25	A"	877	839	0.50
26	A"	782	748	28.37
27	A"	553	529	8.51
28	A"	441	421	19.56
29	A"	278	266	2.69
30	A"	37	36	6.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.310	-1.018	0.000
C2	1.255	0.256	0.000
C3	0.000	1.049	0.000
C4	-1.290	0.270	0.000
C5	-1.102	-1.206	0.000
C6	0.110	-1.750	0.000
O7	0.036	2.259	0.000
H8	2.182	0.822	0.000
H9	-1.874	0.590	0.868
H10	-1.979	-1.839	0.000
H11	0.247	-2.822	0.000
H12	-1.874	0.590	-0.868

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2751	2.4474	2.9019	2.4198	1.4062	3.5157	2.0356	3.6718	3.3900	2.0938	3.6718
C2	1.2751		1.4848	2.5451	2.7738	2.3102	2.3447	1.0858	3.2648	3.8533	3.2386	3.2648
C3	2.4474	1.4848		1.5067	2.5098	2.8016	1.2101	2.1939	2.1158	3.5011	3.8788	2.1158
C4	2.9019	2.5451	1.5067		1.4881	2.4583	2.3898	3.5154	1.0942	2.2193	3.4532	1.0942
C5	2.4198	2.7738	2.5098	1.4881		1.3288	3.6466	3.8595	2.1392	1.0815	2.1053	2.1392
C6	1.4062	2.3102	2.8016	2.4583	1.3288		4.0097	3.3028	3.1890	2.0905	1.0802	3.1890
O7	3.5157	2.3447	1.2101	2.3898	3.6466	4.0097		2.5828	2.6806	4.5664	5.0849	2.6806
H8	2.0356	1.0858	2.1939	3.5154	3.8595	3.3028	2.5828		4.1546	4.9388	4.1252	4.1546
H9	3.6718	3.2648	2.1158	1.0942	2.1392	3.1890	2.6806	4.1546		2.5822	4.1107	1.7359
H10	3.3900	3.8533	3.5011	2.2193	1.0815	2.0905	4.5664	4.9388	2.5822		2.4331	2.5822
H11	2.0938	3.2386	3.8788	3.4532	2.1053	1.0802	5.0849	4.1252	4.1107	2.4331		4.1107
H12	3.6718	3.2648	2.1158	1.0942	2.1392	3.1890	2.6806	4.1546	1.7359	2.5822	4.1107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.765	N1	C2	H8	118.920
N1	C6	C5	124.416	N1	C6	H11	114.088
C2	N1	C6	118.913	C2	C3	C4	116.593
C2	C3	O7	120.584	C3	C2	H8	116.315
C3	C4	C5	113.872	C3	C4	H9	107.825
C3	C4	H12	107.825	C4	C3	O7	122.823
C4	C5	C6	121.440	C4	C5	H10	118.611
C5	C4	H9	110.947	C5	C4	H12	110.947
C5	C6	H11	121.496	C6	C5	H10	119.949
H9	C4	H12	104.972

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

using model chemistry: wB97X-D/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	-0.468
2	C	-0.502
3	C	0.866
4	C	-0.176
5	C	-0.502
6	C	-0.363
7	O	-0.948
8	H	0.618
9	H	0.280
10	H	0.254
11	H	0.661
12	H	0.280

	x	y	z	Total
	-2.197	-1.906	0.000	2.908
CHELPG
AIM
ESP

	x	y	z
x	11.040	0.487	0.000
y	0.487	12.473	0.000
z	0.000	0.000	6.458

<r²>	177.917
(<r²>)^1/2	13.339

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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