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	hartrees
Energy at 0K	-319.238485
Energy at 298.15K	-319.244264
Nuclear repulsion energy	265.745736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3076	0.57
2	A'	3456	3052	17.03
3	A'	3413	3014	6.14
4	A'	3323	2934	4.31
5	A'	1818	1605	4.15
6	A'	1805	1594	35.50
7	A'	1670	1475	0.43
8	A'	1605	1417	10.29
9	A'	1498	1323	2.12
10	A'	1448	1278	5.05
11	A'	1395	1232	0.45
12	A'	1291	1140	2.04
13	A'	1252	1105	13.74
14	A'	1066	942	4.13
15	A'	1002	885	3.59
16	A'	945	835	1.50
17	A'	761	672	6.61
18	A'	595	525	2.35
19	A'	501	443	6.76
20	A'	433	382	6.62
21	A"	3412	3012	1.74
22	A"	1276	1127	0.78
23	A"	1046	923	0.45
24	A"	1009	891	1.86
25	A"	925	817	0.00
26	A"	774	684	15.40
27	A"	576	508	5.25
28	A"	416	367	5.58
29	A"	272	240	1.01
30	A"	52	46	1.62

Atom	x (Å)	y (Å)	z (Å)
N1	1.377	-1.076	0.000
C2	1.270	0.241	0.000
C3	0.000	1.084	0.000
C4	-1.333	0.281	0.000
C5	-1.122	-1.220	0.000
C6	0.095	-1.787	0.000
O7	0.045	2.338	0.000
H8	2.214	0.815	0.000
H9	-1.931	0.576	0.882
H10	-2.022	-1.849	0.000
H11	0.213	-2.879	0.000
H12	-1.931	0.576	-0.882

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3213	2.5622	3.0305	2.5027	1.4659	3.6651	2.0682	3.8015	3.4855	2.1458	3.8015
C2	1.3213		1.5248	2.6032	2.8025	2.3437	2.4291	1.1048	3.3374	3.8991	3.2940	3.3374
C3	2.5622	1.5248		1.5564	2.5629	2.8731	1.2545	2.2303	2.1832	3.5626	3.9693	2.1832
C4	3.0305	2.6032	1.5564		1.5154	2.5127	2.4761	3.5868	1.1062	2.2381	3.5178	1.1062
C5	2.5027	2.8025	2.5629	1.5154		1.3422	3.7445	3.9073	2.1584	1.0981	2.1295	2.1584
C6	1.4659	2.3437	2.8731	2.5127	1.3422		4.1256	3.3558	3.2352	2.1177	1.0984	3.2352
O7	3.6651	2.4291	1.2545	2.4761	3.7445	4.1256		2.6505	2.7908	4.6692	5.2200	2.7908
H8	2.0682	1.1048	2.2303	3.5868	3.9073	3.3558	2.6505		4.2447	5.0038	4.2011	4.2447
H9	3.8015	3.3374	2.1832	1.1062	2.1584	3.2352	2.7908	4.2447		2.5817	4.1610	1.7646
H10	3.4855	3.8991	3.5626	2.2381	1.0981	2.1177	4.6692	5.0038	2.5817		2.4613	2.5817
H11	2.1458	3.2940	3.9693	3.5178	2.1295	1.0984	5.2200	4.2011	4.1610	2.4613		4.1610
H12	3.8015	3.3374	2.1832	1.1062	2.1584	3.2352	2.7908	4.2447	1.7646	2.5817	4.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	128.236	N1	C2	H8	116.678
N1	C6	C5	125.999	N1	C6	H11	112.819
C2	N1	C6	114.368	C2	C3	C4	115.308
C2	C3	O7	121.548	C3	C2	H8	115.086
C3	C4	C5	113.085	C3	C4	H9	108.988
C3	C4	H12	108.988	C4	C3	O7	123.143
C4	C5	C6	123.004	C4	C5	H10	116.920
C5	C4	H9	109.854	C5	C4	H12	109.854
C5	C6	H11	121.182	C6	C5	H10	120.076
H9	C4	H12	105.806

All results from a given calculation for C₅H₅NO (3(4H)-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	-0.200
2	C	0.002
3	C	0.142
4	C	-0.170
5	C	-0.073
6	C	-0.025
7	O	-0.169
8	H	0.098
9	H	0.104
10	H	0.092
11	H	0.095
12	H	0.104

	x	y	z	Total
	-1.994	-0.687	0.000	2.109
CHELPG
AIM
ESP

	x	y	z
x	6.076	0.497	0.000
y	0.497	7.420	0.000
z	0.000	0.000	1.860

<r²>	183.935
(<r²>)^1/2	13.562

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

using model chemistry: B1B95/STO-3G

States and conformations

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