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	hartrees
Energy at 0K	-321.637749
Energy at 298.15K	-321.644401
Nuclear repulsion energy	274.363530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3045	4.42
2	A	3323	3019	10.29
3	A	3272	2973	33.34
4	A	3215	2921	3.51
5	A	3186	2895	11.10
6	A	1967	1787	357.13
7	A	1896	1723	37.86
8	A	1810	1645	11.25
9	A	1555	1413	16.70
10	A	1542	1401	27.02
11	A	1512	1374	1.55
12	A	1464	1330	15.35
13	A	1359	1234	20.24
14	A	1355	1231	6.89
15	A	1244	1130	9.30
16	A	1143	1039	0.09
17	A	1109	1008	1.48
18	A	1098	998	33.14
19	A	1046	950	23.54
20	A	1033	939	0.82
21	A	991	901	2.70
22	A	862	783	51.07
23	A	802	729	12.41
24	A	598	543	0.03
25	A	598	543	4.62
26	A	552	502	11.48
27	A	511	464	3.98
28	A	488	443	23.13
29	A	286	260	1.35
30	A	69	63	12.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.184	-1.181	0.000
C2	0.256	-1.255	0.000
C3	1.053	0.035	0.000
C4	0.281	1.293	0.000
C5	-1.039	1.236	-0.000
C6	-1.742	-0.065	0.000
O7	2.241	0.021	-0.000
H8	0.567	-1.832	-0.864
H9	0.832	2.214	-0.000
H10	-1.639	2.127	-0.000
H11	-2.820	-0.039	-0.000
H12	0.567	-1.832	0.864

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4425	2.5466	2.8756	2.4208	1.2476	3.6303	2.0582	3.9483	3.3390	1.9946	2.0582
C2	1.4425		1.5165	2.5488	2.8078	2.3260	2.3600	1.0841	3.5168	3.8771	3.3079	1.0841
C3	2.5466	1.5165		1.4768	2.4129	2.7972	1.1878	2.1135	2.1906	3.4096	3.8743	2.1135
C4	2.8756	2.5488	1.4768		1.3216	2.4365	2.3369	3.2548	1.0728	2.0929	3.3754	3.2548
C5	2.4208	2.8078	2.4129	1.3216		1.4780	3.4981	3.5685	2.1113	1.0742	2.1903	3.5685
C6	1.2476	2.3260	2.7972	2.4365	1.4780		3.9841	3.0329	3.4374	2.1943	1.0785	3.0329
O7	3.6303	2.3600	1.1878	2.3369	3.4981	3.9841		2.6427	2.6068	4.4145	5.0617	2.6427
H8	2.0582	1.0841	2.1135	3.2548	3.5685	3.0329	2.6427		4.1454	4.6132	3.9280	1.7283
H9	3.9483	3.5168	2.1906	1.0728	2.1113	3.4374	2.6068	4.1454		2.4718	4.2911	4.1454
H10	3.3390	3.8771	3.4096	2.0929	1.0742	2.1943	4.4145	4.6132	2.4718		2.4678	4.6132
H11	1.9946	3.3079	3.8743	3.3754	2.1903	1.0785	5.0617	3.9280	4.2911	2.4678		3.9280
H12	2.0582	1.0841	2.1135	3.2548	3.5685	3.0329	2.6427	1.7283	4.1454	4.6132	3.9280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.754	N1	C2	H8	108.266
N1	C2	H12	108.266	N1	C6	C5	125.071
N1	C6	H11	117.887	C2	N1	C6	119.507
C2	C3	C4	116.747	C2	C3	O7	121.062
C3	C2	H8	107.559	C3	C2	H12	107.558
C3	C4	C5	119.036	C3	C4	H9	117.578
C4	C3	O7	122.191	C4	C5	C6	120.886
C4	C5	H10	121.409	C5	C4	H9	123.386
C5	C6	H11	117.043	C6	C5	H10	117.704
H8	C2	H12	105.713

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

using model chemistry: HF/6-311+G(3df,2p)

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	-1.224
2	C	0.315
3	C	0.587
4	C	0.081
5	C	0.111
6	C	0.346
7	O	-0.913
8	H	0.152
9	H	0.142
10	H	0.125
11	H	0.125
12	H	0.152

	x	y	z	Total
	-2.801	1.883	0.000	3.375
CHELPG
AIM
ESP

	x	y	z
x	11.936	-0.397	0.000
y	-0.397	9.768	0.000
z	0.000	0.000	6.154

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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