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	hartrees
Energy at 0K	-323.251154
Energy at 298.15K	-323.257554
Nuclear repulsion energy	271.512451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3104	6.10
2	A'	3214	3066	7.47
3	A'	3160	3014	34.70
4	A'	3030	2889	2.71
5	A'	1750	1669	224.06
6	A'	1730	1650	0.48
7	A'	1675	1598	111.61
8	A'	1469	1401	34.94
9	A'	1444	1377	15.53
10	A'	1430	1363	16.10
11	A'	1388	1324	22.98
12	A'	1257	1199	44.35
13	A'	1168	1114	36.12
14	A'	1031	983	3.44
15	A'	958	914	16.66
16	A'	912	870	9.42
17	A'	790	753	7.61
18	A'	604	576	0.29
19	A'	547	521	1.59
20	A'	468	447	3.88
21	A"	3056	2915	2.67
22	A"	1220	1164	0.03
23	A"	1059	1010	1.17
24	A"	1017	970	7.99
25	A"	881	840	28.76
26	A"	810	773	20.42
27	A"	624	595	8.81
28	A"	382	364	1.92
29	A"	318	303	4.29
30	A"	76	72	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	-1.256	0.384	0.000
C2	0.000	1.083	0.000
C3	1.243	0.299	0.000
C4	1.227	-1.042	0.000
C5	-0.057	-1.798	0.000
C6	-1.258	-0.903	0.000
O7	0.001	2.318	0.000
H8	2.164	0.869	0.000
H9	2.152	-1.610	0.000
H10	-0.114	-2.471	0.869
H11	-2.232	-1.391	0.000
H12	-0.114	-2.471	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4368	2.5000	2.8631	2.4895	1.2869	2.3066	3.4535	3.9481	3.1958	2.0259	3.1958
C2	1.4368		1.4690	2.4533	2.8810	2.3503	1.2358	2.1742	3.4467	3.6601	3.3316	3.6601
C3	2.5000	1.4690		1.3414	2.4676	2.7749	2.3702	1.0827	2.1147	3.2048	3.8641	3.2048
C4	2.8631	2.4533	1.3414		1.4903	2.4890	3.5768	2.1280	1.0854	2.1436	3.4764	2.1436
C5	2.4895	2.8810	2.4676	1.4903		1.4978	4.1166	3.4705	2.2170	1.1009	2.2123	1.1009
C6	1.2869	2.3503	2.7749	2.4890	1.4978		3.4584	3.8532	3.4824	2.1274	1.0893	2.1274
O7	2.3066	1.2358	2.3702	3.5768	4.1166	3.4584		2.6034	4.4785	4.8690	4.3296	4.8690
H8	3.4535	2.1742	1.0827	2.1280	3.4705	3.8532	2.6034		2.4789	4.1347	4.9424	4.1347
H9	3.9481	3.4467	2.1147	1.0854	2.2170	3.4824	4.4785	2.4789		2.5745	4.3890	2.5745
H10	3.1958	3.6601	3.2048	2.1436	1.1009	2.1274	4.8690	4.1347	2.5745		2.5318	1.7384
H11	2.0259	3.3316	3.8641	3.4764	2.2123	1.0893	4.3296	4.9424	4.3890	2.5318		2.5318
H12	3.1958	3.6601	3.2048	2.1436	1.1009	2.1274	4.8690	4.1347	2.5745	1.7384	2.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.705	N1	C2	O7	119.134
N1	C6	C5	126.595	N1	C6	H11	116.742
C2	N1	C6	119.189	C2	C3	C4	121.536
C2	C3	H8	116.053	C3	C2	O7	122.161
C3	C4	C5	121.163	C3	C4	H9	120.886
C4	C3	H8	122.411	C4	C5	C6	112.812
C4	C5	H10	110.744	C4	C5	H12	110.744
C5	C4	H9	117.951	C5	C6	H11	116.663
C6	C5	H10	108.943	C6	C5	H12	108.943
H10	C5	H12	104.288

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

using model chemistry: B1B95/6-31G

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	-0.328
2	C	0.348
3	C	-0.114
4	C	-0.118
5	C	-0.423
6	C	0.044
7	O	-0.388
8	H	0.187
9	H	0.178
10	H	0.215
11	H	0.183
12	H	0.215

	x	y	z	Total
	1.833	-5.996	0.000	6.269
CHELPG
AIM
ESP

	x	y	z
x	7.790	0.376	0.000
y	0.376	12.834	0.000
z	0.000	0.000	3.949

<r²>	180.108
(<r²>)^1/2	13.420

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

using model chemistry: B1B95/6-31G

States and conformations

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