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	hartrees
Energy at 0K	-321.663306
Energy at 298.15K	-321.670070
HF Energy	-321.663306
Nuclear repulsion energy	275.410574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3044	4.69
2	A'	3318	3008	8.26
3	A'	3255	2950	37.85
4	A'	3153	2858	10.30
5	A'	1983	1797	511.62
6	A'	1887	1710	129.16
7	A'	1829	1658	34.03
8	A'	1565	1418	7.57
9	A'	1540	1396	31.28
10	A'	1535	1392	57.53
11	A'	1501	1360	4.05
12	A'	1340	1214	80.95
13	A'	1239	1123	31.80
14	A'	1068	968	1.67
15	A'	1040	942	16.94
16	A'	943	855	3.99
17	A'	837	759	6.90
18	A'	634	575	1.08
19	A'	588	533	3.78
20	A'	512	464	4.06
21	A"	3172	2875	7.75
22	A"	1326	1202	0.03
23	A"	1159	1050	4.38
24	A"	1113	1009	9.47
25	A"	967	877	30.35
26	A"	895	812	25.13
27	A"	675	612	4.14
28	A"	412	373	3.50
29	A"	349	316	2.17
30	A"	88	80	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.249	0.403	0.000
C2	0.000	1.062	0.000
C3	1.246	0.277	0.000
C4	1.218	-1.035	0.000
C5	-0.078	-1.764	0.000
C6	-1.257	-0.849	0.000
O7	0.027	2.246	0.000
H8	2.159	0.835	0.000
H9	2.127	-1.605	0.000
H10	-0.154	-2.421	0.863
H11	-2.227	-1.319	0.000
H12	-0.154	-2.421	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4123	2.4980	2.8551	2.4627	1.2515	2.2416	3.4354	3.9278	3.1493	1.9805	3.1493
C2	1.4123		1.4730	2.4252	2.8270	2.2872	1.1839	2.1711	3.4116	3.5919	3.2605	3.5919
C3	2.4980	1.4730		1.3118	2.4322	2.7442	2.3160	1.0707	2.0777	3.1593	3.8220	3.1593
C4	2.8551	2.4252	1.3118		1.4867	2.4818	3.4902	2.0940	1.0731	2.1325	3.4565	2.1325
C5	2.4627	2.8270	2.4322	1.4867		1.4924	4.0109	3.4294	2.2106	1.0877	2.1945	1.0877
C6	1.2515	2.2872	2.7442	2.4818	1.4924		3.3503	3.8087	3.4674	2.1058	1.0782	2.1058
O7	2.2416	1.1839	2.3160	3.4902	4.0109	3.3503		2.5564	4.3863	4.7494	4.2179	4.7494
H8	3.4354	2.1711	1.0707	2.0940	3.4294	3.8087	2.5564		2.4408	4.0865	4.8869	4.0865
H9	3.9278	3.4116	2.0777	1.0731	2.2106	3.4674	4.3863	2.4408		2.5715	4.3632	2.5715
H10	3.1493	3.5919	3.1593	2.1325	1.0877	2.1058	4.7494	4.0865	2.5715		2.5014	1.7269
H11	1.9805	3.2605	3.8220	3.4565	2.1945	1.0782	4.2179	4.8869	4.3632	2.5014		2.5014
H12	3.1493	3.5919	3.1593	2.1325	1.0877	2.1058	4.7494	4.0865	2.5715	1.7269	2.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.929	N1	C2	O7	119.142
N1	C6	C5	127.449	N1	C6	H11	116.250
C2	N1	C6	118.204	C2	C3	C4	121.008
C2	C3	H8	116.298	C3	C2	O7	120.928
C3	C4	C5	120.581	C3	C4	H9	120.869
C4	C3	H8	122.694	C4	C5	C6	112.830
C4	C5	H10	110.911	C4	C5	H12	110.911
C5	C4	H9	118.550	C5	C6	H11	116.302
C6	C5	H10	108.385	C6	C5	H12	108.385
H10	C5	H12	105.083

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

using model chemistry: HF/Def2TZVPP

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	-0.313
2	C	0.411
3	C	-0.165
4	C	-0.098
5	C	0.049
6	C	0.098
7	O	-0.393
8	H	0.112
9	H	0.096
10	H	0.065
11	H	0.073
12	H	0.065

	x	y	z	Total
	1.413	-6.146	0.000	6.307
CHELPG
AIM
ESP

	x	y	z
x	8.315	0.381	0.000
y	0.381	12.866	0.000
z	0.000	0.000	5.737

<r²>	176.104
(<r²>)^1/2	13.270

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

using model chemistry: HF/Def2TZVPP

States and conformations

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