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	hartrees
Energy at 0K	-321.772525
Energy at 298.15K	-321.779093
Nuclear repulsion energy	275.310485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3444	63.00
2	A'	3174	3139	0.62
3	A'	3155	3120	0.11
4	A'	3138	3103	0.87
5	A'	3113	3079	6.91
6	A'	1790	1770	450.53
7	A'	1653	1635	33.27
8	A'	1589	1572	48.22
9	A'	1475	1458	3.42
10	A'	1406	1390	2.96
11	A'	1331	1317	3.03
12	A'	1231	1217	11.73
13	A'	1167	1154	9.69
14	A'	1106	1094	5.87
15	A'	1075	1063	21.47
16	A'	1020	1009	5.50
17	A'	968	957	9.26
18	A'	822	813	2.74
19	A'	599	593	0.48
20	A'	532	526	4.85
21	A'	439	434	6.98
22	A"	968	957	0.08
23	A"	902	893	0.01
24	A"	837	828	20.94
25	A"	756	748	47.01
26	A"	724	716	5.02
27	A"	704	696	37.62
28	A"	473	468	36.37
29	A"	385	381	0.46
30	A"	166	164	2.49

Atom	x (Å)	y (Å)
N1	-1.130	0.228
C2	0.000	1.064
C3	1.238	0.326
C4	1.264	-1.041
C5	0.069	-1.801
C6	-1.118	-1.123
O7	-0.146	2.282
H8	2.157	0.931
H9	2.234	-1.565
H10	0.079	-2.898
H11	-2.098	-1.624
H12	-2.016	0.748

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4062	2.3709	2.7102	2.3566	1.3508	2.2776	3.3617	3.8127	3.3519	2.0895	1.0268
C2	1.4062		1.4417	2.4561	2.8658	2.4565	1.2260	2.1610	3.4508	3.9632	3.4102	2.0402
C3	2.3709	1.4417		1.3678	2.4271	2.7664	2.3957	1.0998	2.1378	3.4263	3.8646	3.2813
C4	2.7102	2.4561	1.3678		1.4161	2.3838	3.6097	2.1651	1.1025	2.2026	3.4124	3.7363
C5	2.3566	2.8658	2.4271	1.4161		1.3670	4.0879	3.4384	2.1780	1.0975	2.1741	3.2928
C6	1.3508	2.4565	2.7664	2.3838	1.3670		3.5407	3.8659	3.3814	2.1414	1.1006	2.0752
O7	2.2776	1.2260	2.3957	3.6097	4.0879	3.5407		2.6694	4.5238	5.1846	4.3665	2.4182
H8	3.3617	2.1610	1.0998	2.1651	3.4384	3.8659	2.6694		2.4979	4.3565	4.9632	4.1765
H9	3.8127	3.4508	2.1378	1.1025	2.1780	3.3814	4.5238	2.4979		2.5336	4.3325	4.8389
H10	3.3519	3.9632	3.4263	2.2026	1.0975	2.1414	5.1846	4.3565	2.5336		2.5226	4.2053
H11	2.0895	3.4102	3.8646	3.4124	2.1741	1.1006	4.3665	4.9632	4.3325	2.5226		2.3738
H12	1.0268	2.0402	3.2813	3.7363	3.2928	2.0752	2.4182	4.1765	4.8389	4.2053	2.3738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.702	N1	C2	O7	119.675
N1	C6	C5	120.244	N1	C6	H11	116.573
C2	N1	C6	125.980	C2	N1	H12	113.049
C2	C3	C4	121.881	C2	C3	H8	115.830
C3	C2	O7	127.622	C3	C4	C5	121.343
C3	C4	H9	119.473	C4	C3	H8	122.290
C4	C5	C6	117.850	C4	C5	H10	121.883
C5	C4	H9	119.184	C5	C6	H11	123.183
C6	N1	H12	120.971	C6	C5	H10	120.267

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)

using model chemistry: LSDA/cc-pVDZ

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	-0.038
2	C	0.037
3	C	-0.083
4	C	0.049
5	C	-0.098
6	C	0.055
7	O	-0.212
8	H	0.037
9	H	0.033
10	H	0.030
11	H	0.062
12	H	0.128

	x	y	z	Total
	-1.350	-3.627	0.000	3.870
CHELPG
AIM
ESP

	x	y	z
x	10.561	0.052	0.000
y	0.052	12.421	0.000
z	0.000	0.000	3.749

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (2(1H)-Pyridinone)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (2(1H)-Pyridinone)