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	hartrees
Energy at 0K	-321.736806
Energy at 298.15K	-321.742843
Nuclear repulsion energy	272.633265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3093	17.03
2	A	3109	3074	0.07
3	A	3065	3030	7.22
4	A	2999	2965	1.39
5	A	2934	2901	4.26
6	A	1730	1711	211.53
7	A	1652	1633	14.03
8	A	1580	1562	14.70
9	A	1373	1357	0.87
10	A	1301	1286	3.25
11	A	1297	1282	1.77
12	A	1281	1266	47.62
13	A	1214	1200	7.59
14	A	1171	1157	0.04
15	A	1092	1080	5.74
16	A	1023	1011	11.40
17	A	963	953	14.31
18	A	948	938	3.01
19	A	933	923	0.25
20	A	926	916	3.55
21	A	819	810	1.10
22	A	763	754	11.79
23	A	722	714	26.54
24	A	580	573	4.42
25	A	532	526	9.98
26	A	480	474	20.31
27	A	431	427	12.25
28	A	395	391	14.33
29	A	260	257	1.62
30	A	48	48	8.11

Atom	x (Å)	y (Å)	z (Å)
N1	-1.012	-1.311	0.015
C2	0.277	-1.243	0.068
C3	1.048	0.008	0.009
C4	0.247	1.274	0.082
C5	-1.213	1.094	-0.034
C6	-1.753	-0.141	-0.060
O7	2.267	-0.004	-0.100
H8	0.865	-2.179	0.110
H9	0.489	1.742	1.066
H10	-1.861	1.982	-0.084
H11	-2.841	-0.285	-0.138
H12	0.650	2.003	-0.653

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2912	2.4459	2.8756	2.4134	1.3864	3.5316	2.0702	3.5606	3.4019	2.1023	3.7666
C2	1.2912		1.4714	2.5175	2.7734	2.3130	2.3510	1.1059	3.1553	3.8727	3.2678	3.3464
C3	2.4459	1.4714		1.4998	2.5088	2.8060	1.2238	2.1966	2.1071	3.5176	3.9029	2.1394
C4	2.8756	2.5175	1.4998		1.4757	2.4543	2.3971	3.5075	1.1165	2.2308	3.4664	1.1108
C5	2.4134	2.7734	2.5088	1.4757		1.3483	3.6497	3.8793	2.1273	1.1010	2.1363	2.1633
C6	1.3864	2.3130	2.8060	2.4543	1.3483		4.0227	3.3218	3.1371	2.1262	1.1002	3.2746
O7	3.5316	2.3510	1.2238	2.3971	3.6497	4.0227		2.5960	2.7521	4.5817	5.1159	2.6361
H8	2.0702	1.1059	2.1966	3.5075	3.8793	3.3218	2.5960		4.0535	4.9784	4.1690	4.2562
H9	3.5606	3.1553	2.1071	1.1165	2.1273	3.1371	2.7521	4.0535		2.6273	4.0800	1.7463
H10	3.4019	3.8727	3.5176	2.2308	1.1010	2.1262	4.5817	4.9784	2.6273		2.4704	2.5754
H11	2.1023	3.2678	3.9029	3.4664	2.1363	1.1002	5.1159	4.1690	4.0800	2.4704		4.2056
H12	3.7666	3.3464	2.1394	1.1108	2.1633	3.2746	2.6361	4.2562	1.7463	2.5754	4.2056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.468	N1	C2	H8	119.253
N1	C6	C5	123.880	N1	C6	H11	114.958
C2	N1	C6	119.453	C2	C3	C4	115.831
C2	C3	O7	121.182	C3	C2	H8	116.204
C3	C4	C5	114.940	C3	C4	H9	106.370
C3	C4	H12	109.160	C4	C3	O7	122.986
C4	C5	C6	120.633	C4	C5	H10	119.228
C5	C4	H9	109.518	C5	C4	H12	112.754
C5	C6	H11	121.161	C6	C5	H10	120.133
H9	C4	H12	103.265

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)

using model chemistry: LSDA/aug-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	0.009
2	C	0.301
3	C	0.224
4	C	0.493
5	C	0.928
6	C	0.115
7	O	-0.450
8	H	-0.485
9	H	-0.006
10	H	-0.517
11	H	-0.511
12	H	-0.103

	x	y	z	Total
	-2.158	2.392	0.342	3.240
CHELPG
AIM
ESP

	x	y	z
x	13.569	-0.698	0.058
y	-0.698	11.866	0.004
z	0.058	0.004	6.648

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(4H)-Pyridinone)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (3(4H)-Pyridinone)