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	hartrees
Energy at 0K	-323.378761
Energy at 298.15K	-323.384997
HF Energy	-323.378761
Nuclear repulsion energy	271.845156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3094	21.86
2	A'	3212	3059	2.33
3	A'	3186	3034	9.68
4	A'	3054	2909	2.31
5	A'	1824	1737	239.03
6	A'	1730	1648	17.26
7	A'	1668	1588	5.23
8	A'	1440	1371	0.31
9	A'	1412	1344	27.50
10	A'	1375	1309	1.84
11	A'	1349	1285	8.40
12	A'	1264	1204	6.87
13	A'	1233	1174	3.16
14	A'	1042	992	15.08
15	A'	975	929	4.66
16	A'	948	903	4.18
17	A'	756	720	13.51
18	A'	594	566	4.41
19	A'	507	483	16.22
20	A'	449	428	14.16
21	A"	3091	2944	0.10
22	A"	1198	1141	4.66
23	A"	1002	955	1.18
24	A"	985	938	0.18
25	A"	874	832	0.54
26	A"	775	738	34.00
27	A"	550	523	9.64
28	A"	441	420	21.55
29	A"	277	264	2.59
30	A"	49	46	6.74

Atom	x (Å)	y (Å)	z (Å)
N1	1.315	-1.024	0.000
C2	1.260	0.257	0.000
C3	0.000	1.052	0.000
C4	-1.295	0.273	0.000
C5	-1.108	-1.209	0.000
C6	0.112	-1.758	0.000
O7	0.036	2.269	0.000
H8	2.190	0.824	0.000
H9	-1.881	0.594	0.871
H10	-1.989	-1.844	0.000
H11	0.251	-2.833	0.000
H12	-1.881	0.594	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2822	2.4579	2.9151	2.4304	1.4096	3.5327	2.0445	3.6877	3.4042	2.0987	3.6877
C2	1.2822		1.4900	2.5552	2.7849	2.3191	2.3549	1.0893	3.2775	3.8686	3.2504	3.2775
C3	2.4579	1.4900		1.5114	2.5179	2.8125	1.2172	2.2020	2.1233	3.5129	3.8933	2.1233
C4	2.9151	2.5552	1.5114		1.4938	2.4709	2.3992	3.5285	1.0983	2.2274	3.4698	1.0983
C5	2.4304	2.7849	2.5179	1.4938		1.3378	3.6612	3.8741	2.1471	1.0856	2.1178	2.1471
C6	1.4096	2.3191	2.8125	2.4709	1.3378		4.0276	3.3144	3.2043	2.1024	1.0840	3.2043
O7	3.5327	2.3549	1.2172	2.3992	3.6612	4.0276		2.5937	2.6907	4.5840	5.1064	2.6907
H8	2.0445	1.0893	2.2020	3.5285	3.8741	3.3144	2.5937		4.1700	4.9576	4.1391	4.1700
H9	3.6877	3.2775	2.1233	1.0983	2.1471	3.2043	2.6907	4.1700		2.5914	4.1299	1.7427
H10	3.4042	3.8686	3.5129	2.2274	1.0856	2.1024	4.5840	4.9576	2.5914		2.4488	2.5914
H11	2.0987	3.2504	3.8933	3.4698	2.1178	1.0840	5.1064	4.1391	4.1299	2.4488		4.1299
H12	3.6877	3.2775	2.1233	1.0983	2.1471	3.2043	2.6907	4.1700	1.7427	2.5914	4.1299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.737	N1	C2	H8	118.887
N1	C6	C5	124.388	N1	C6	H11	113.991
C2	N1	C6	118.898	C2	C3	C4	116.712
C2	C3	O7	120.550	C3	C2	H8	116.376
C3	C4	C5	113.829	C3	C4	H9	107.850
C3	C4	H12	107.850	C4	C3	O7	122.738
C4	C5	C6	121.438	C4	C5	H10	118.574
C5	C4	H9	110.936	C5	C4	H12	110.936
C5	C6	H11	121.621	C6	C5	H10	119.988
H9	C4	H12	104.996

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

using model chemistry: wB97X-D/6-31+G**

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	-0.131
2	C	-0.020
3	C	0.248
4	C	-0.434
5	C	0.190
6	C	-0.356
7	O	-0.435
8	H	0.176
9	H	0.216
10	H	0.170
11	H	0.161
12	H	0.216

	x	y	z	Total
	-2.370	-2.006	0.000	3.105
CHELPG
AIM
ESP

	x	y	z
x	10.622	0.441	0.000
y	0.441	12.188	0.000
z	0.000	0.000	5.878

<r²>	179.280
(<r²>)^1/2	13.390

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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