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	hartrees
Energy at 0K	-319.241928
Energy at 298.15K	-319.247662
Nuclear repulsion energy	265.566984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3078	4.11
2	A	3461	3056	16.77
3	A	3426	3025	3.97
4	A	3410	3011	1.70
5	A	3316	2928	3.51
6	A	1815	1603	18.29
7	A	1796	1586	13.82
8	A	1706	1506	7.18
9	A	1585	1400	7.56
10	A	1495	1320	13.58
11	A	1454	1284	0.09
12	A	1411	1246	4.28
13	A	1305	1153	3.21
14	A	1283	1133	12.04
15	A	1205	1064	8.48
16	A	1071	946	0.07
17	A	1058	935	7.74
18	A	1027	907	0.45
19	A	997	881	1.57
20	A	964	851	7.49
21	A	928	819	0.99
22	A	802	708	19.82
23	A	773	683	5.17
24	A	572	505	2.63
25	A	563	498	0.94
26	A	505	446	4.18
27	A	455	402	0.27
28	A	434	383	7.76
29	A	243	215	2.41
30	A	23	21	6.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.273	-1.228	-0.026
C2	0.237	-1.284	0.049
C3	1.092	0.030	0.002
C4	0.298	1.308	0.029
C5	-1.049	1.272	0.011
C6	-1.782	-0.013	-0.032
O7	2.346	-0.000	-0.048
H8	0.566	-1.953	-0.769
H9	0.857	2.253	0.044
H10	-1.646	2.194	0.018
H11	-2.882	0.047	-0.077
H12	0.473	-1.820	0.991

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.5134	2.6790	2.9840	2.5110	1.3170	3.8215	2.1121	4.0816	3.4431	2.0539	2.1056
C2	1.5134		1.5676	2.5922	2.8619	2.3868	2.4701	1.1073	3.5902	3.9552	3.3940	1.1088
C3	2.6790	1.5676		1.5046	2.4758	2.8741	1.2550	2.1918	2.2358	3.4901	3.9752	2.1866
C4	2.9840	2.5922	1.5046		1.3484	2.4650	2.4305	3.3681	1.0977	2.1369	3.4233	3.2769
C5	2.5110	2.8619	2.4758	1.3484		1.4803	3.6261	3.6913	2.1438	1.0980	2.2067	3.5833
C6	1.3170	2.3868	2.8741	2.4650	1.4803		4.1273	3.1338	3.4789	2.2124	1.1033	3.0647
O7	3.8215	2.4701	1.2550	2.4305	3.6261	4.1273		2.7388	2.7018	4.5554	5.2283	2.8101
H8	2.1121	1.1073	2.1918	3.3681	3.6913	3.1338	2.7388		4.2938	4.7663	4.0464	1.7670
H9	4.0816	3.5902	2.2358	1.0977	2.1438	3.4789	2.7018	4.2938		2.5035	4.3431	4.1989
H10	3.4431	3.9552	3.4901	2.1369	1.0980	2.2124	4.5554	4.7663	2.5035		2.4798	4.6422
H11	2.0539	3.3940	3.9752	3.4233	2.2067	1.1033	5.2283	4.0464	4.3431	2.4798		3.9857
H12	2.1056	1.1088	2.1866	3.2769	3.5833	3.0647	2.8101	1.7670	4.1989	4.6422	3.9857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.793	N1	C2	H8	106.369
N1	C2	H12	105.799	N1	C6	C5	127.597
N1	C6	H11	115.837	C2	N1	C6	114.794
C2	C3	C4	115.065	C2	C3	O7	121.725
C3	C2	H8	108.828	C3	C2	H12	108.346
C3	C4	C5	120.308	C3	C4	H9	117.591
C4	C3	O7	123.209	C4	C5	C6	121.172
C4	C5	H10	121.389	C5	C4	H9	122.091
C5	C6	H11	116.566	C6	C5	H10	117.436
H8	C2	H12	105.753

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

using model chemistry: B1B95/STO-3G

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	-0.195
2	C	-0.108
3	C	0.140
4	C	-0.089
5	C	-0.080
6	C	0.005
7	O	-0.176
8	H	0.107
9	H	0.098
10	H	0.096
11	H	0.093
12	H	0.108

	x	y	z	Total
	-0.906	1.432	0.147	1.701
CHELPG
AIM
ESP

	x	y	z
x	7.747	-0.363	0.013
y	-0.363	5.868	-0.000
z	0.013	-0.000	1.868

<r²>	184.178
(<r²>)^1/2	13.571

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

using model chemistry: B1B95/STO-3G

States and conformations

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