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	hartrees
Energy at 0K	-321.648547
Energy at 298.15K	-321.655323
Nuclear repulsion energy	275.415021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3049	4.17
2	A'	3314	3011	8.02
3	A'	3252	2955	36.34
4	A'	3149	2861	9.60
5	A'	1984	1803	528.79
6	A'	1883	1711	132.79
7	A'	1825	1658	33.17
8	A'	1564	1421	8.64
9	A'	1538	1398	32.29
10	A'	1534	1393	56.81
11	A'	1500	1363	3.58
12	A'	1341	1218	80.33
13	A'	1238	1125	30.01
14	A'	1068	970	1.45
15	A'	1039	944	16.74
16	A'	943	857	4.00
17	A'	838	761	6.72
18	A'	633	575	1.04
19	A'	588	534	3.70
20	A'	512	465	4.16
21	A"	3168	2879	6.95
22	A"	1325	1204	0.04
23	A"	1159	1053	3.57
24	A"	1113	1012	10.89
25	A"	968	880	31.79
26	A"	896	814	24.14
27	A"	675	613	3.81
28	A"	412	374	3.70
29	A"	349	318	2.01
30	A"	89	81	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.243	0.401	0.000
C2	0.000	1.076	0.000
C3	1.248	0.274	0.000
C4	1.216	-1.042	0.000
C5	-0.082	-1.774	0.000
C6	-1.261	-0.851	0.000
O7	0.031	2.257	0.000
H8	2.162	0.834	0.000
H9	2.122	-1.620	0.000
H10	-0.158	-2.428	0.865
H11	-2.231	-1.328	0.000
H12	-0.158	-2.428	-0.865

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4145	2.4944	2.8516	2.4656	1.2528	2.2511	3.4326	3.9257	3.1520	1.9917	3.1520
C2	1.4145		1.4830	2.4418	2.8505	2.3029	1.1819	2.1752	3.4305	3.6129	3.2796	3.6129
C3	2.4944	1.4830		1.3164	2.4417	2.7495	2.3267	1.0720	2.0860	3.1668	3.8297	3.1668
C4	2.8516	2.4418	1.3164		1.4902	2.4842	3.5055	2.1009	1.0747	2.1351	3.4584	2.1351
C5	2.4656	2.8505	2.4417	1.4902		1.4967	4.0324	3.4403	2.2096	1.0876	2.1940	1.0876
C6	1.2528	2.3029	2.7495	2.4842	1.4967		3.3661	3.8152	3.4691	2.1101	1.0807	2.1101
O7	2.2511	1.1819	2.3267	3.5055	4.0324	3.3661		2.5625	4.4050	4.7686	4.2391	4.7686
H8	3.4326	2.1752	1.0720	2.1009	3.4403	3.8152	2.5625		2.4543	4.0956	4.8959	4.0956
H9	3.9257	3.4305	2.0860	1.0747	2.2096	3.4691	4.4050	2.4543		2.5691	4.3623	2.5691
H10	3.1520	3.6129	3.1668	2.1351	1.0876	2.1101	4.7686	4.0956	2.5691		2.5009	1.7301
H11	1.9917	3.2796	3.8297	3.4584	2.1940	1.0807	4.2391	4.8959	4.3623	2.5009		2.5009
H12	3.1520	3.6129	3.1668	2.1351	1.0876	2.1101	4.7686	4.0956	2.5691	1.7301	2.5009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.810	N1	C2	O7	119.957
N1	C6	C5	127.242	N1	C6	H11	117.002
C2	N1	C6	119.271	C2	C3	C4	121.337
C2	C3	H8	115.788	C3	C2	O7	121.232
C3	C4	C5	120.792	C3	C4	H9	121.151
C4	C3	H8	122.875	C4	C5	C6	112.548
C4	C5	H10	110.873	C4	C5	H12	110.873
C5	C4	H9	118.057	C5	C6	H11	115.755
C6	C5	H10	108.435	C6	C5	H12	108.435
H10	C5	H12	105.380

All results from a given calculation for C₅H₅NO (2(5H)-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	-1.225
2	C	1.210
3	C	-0.060
4	C	0.042
5	C	-0.024
6	C	0.301
7	O	-0.906
8	H	0.132
9	H	0.121
10	H	0.144
11	H	0.121
12	H	0.144

	x	y	z	Total
	1.421	-6.221	0.000	6.381
CHELPG
AIM
ESP

	x	y	z
x	8.687	0.310	0.000
y	0.310	13.041	0.000
z	0.000	0.000	6.153

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

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

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)