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	hartrees
Energy at 0K	-321.767029
Energy at 298.15K	-321.773574
Nuclear repulsion energy	275.646537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3446	62.00
2	A'	3179	3119	0.88
3	A'	3164	3105	0.19
4	A'	3146	3087	1.21
5	A'	3120	3061	7.74
6	A'	1798	1764	439.17
7	A'	1659	1628	35.95
8	A'	1592	1562	49.81
9	A'	1480	1453	2.53
10	A'	1418	1391	3.98
11	A'	1342	1317	2.44
12	A'	1237	1214	9.67
13	A'	1180	1158	9.67
14	A'	1125	1104	6.65
15	A'	1085	1065	20.99
16	A'	1025	1006	4.21
17	A'	971	953	8.84
18	A'	823	808	2.98
19	A'	603	592	0.42
20	A'	533	523	5.14
21	A'	438	430	7.56
22	A"	966	948	0.00
23	A"	894	877	0.01
24	A"	831	816	21.60
25	A"	752	738	75.58
26	A"	722	709	3.63
27	A"	699	686	29.80
28	A"	473	464	37.27
29	A"	385	378	0.81
30	A"	169	166	2.28

Atom	x (Å)	y (Å)
N1	-1.130	0.225
C2	0.000	1.063
C3	1.237	0.327
C4	1.263	-1.038
C5	0.070	-1.798
C6	-1.117	-1.126
O7	-0.147	2.281
H8	2.151	0.928
H9	2.228	-1.559
H10	0.084	-2.889
H11	-2.090	-1.625
H12	-2.011	0.746

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4062	2.3692	2.7059	2.3523	1.3512	2.2782	3.3548	3.8022	3.3424	2.0847	1.0229
C2	1.4062		1.4393	2.4511	2.8612	2.4568	1.2271	2.1548	3.4403	3.9526	3.4047	2.0354
C3	2.3692	1.4393		1.3654	2.4242	2.7662	2.3945	1.0932	2.1304	3.4169	3.8579	3.2746
C4	2.7059	2.4511	1.3654		1.4141	2.3814	3.6060	2.1570	1.0963	2.1949	3.4044	3.7279
C5	2.3523	2.8612	2.4242	1.4141		1.3641	4.0844	3.4288	2.1704	1.0914	2.1676	3.2861
C6	1.3512	2.4568	2.7662	2.3814	1.3641		3.5418	3.8591	3.3723	2.1331	1.0941	2.0738
O7	2.2782	1.2271	2.3945	3.6060	4.0844	3.5418		2.6665	4.5149	5.1750	4.3624	2.4144
H8	3.3548	2.1548	1.0932	2.1570	3.4288	3.8591	2.6665		2.4882	4.3407	4.9500	4.1652
H9	3.8022	3.4403	2.1304	1.0963	2.1704	3.3723	4.5149	2.4882		2.5231	4.3185	4.8243
H10	3.3424	3.9526	3.4169	2.1949	1.0914	2.1331	5.1750	4.3407	2.5231		2.5147	4.1947
H11	2.0847	3.4047	3.8579	3.4044	2.1676	1.0941	4.3624	4.9500	4.3185	2.5147		2.3718
H12	1.0229	2.0354	3.2746	3.7279	3.2861	2.0738	2.4144	4.1652	4.8243	4.1947	2.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.730	N1	C2	O7	119.653
N1	C6	C5	120.069	N1	C6	H11	116.589
C2	N1	C6	125.987	C2	N1	H12	112.892
C2	C3	C4	121.812	C2	C3	H8	115.938
C3	C2	O7	127.617	C3	C4	C5	121.414
C3	C4	H9	119.462	C4	C3	H8	122.250
C4	C5	C6	117.988	C4	C5	H10	121.806
C5	C4	H9	119.124	C5	C6	H11	123.342
C6	N1	H12	121.120	C6	C5	H10	120.206

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

using model chemistry: LSDA/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	-0.519
2	C	0.473
3	C	-0.171
4	C	-0.083
5	C	-0.166
6	C	0.090
7	O	-0.472
8	H	0.137
9	H	0.131
10	H	0.129
11	H	0.154
12	H	0.297

	x	y	z	Total
	-1.292	-3.821	0.000	4.034
CHELPG
AIM
ESP

	x	y	z
x	10.141	0.032	0.000
y	0.032	12.133	0.000
z	0.000	0.000	3.410

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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