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	hartrees
Energy at 0K	-321.792099
Energy at 298.15K	-321.798138
Nuclear repulsion energy	273.183890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3079	1.56
2	A	3090	3052	7.24
3	A	3038	3001	21.64
4	A	2968	2932	0.83
5	A	2947	2911	3.31
6	A	1744	1723	199.39
7	A	1680	1659	13.48
8	A	1608	1588	11.72
9	A	1382	1365	24.14
10	A	1347	1330	0.90
11	A	1293	1277	35.10
12	A	1270	1255	15.04
13	A	1219	1204	5.76
14	A	1166	1151	4.19
15	A	1108	1094	6.40
16	A	1029	1016	37.67
17	A	997	985	0.14
18	A	972	960	1.03
19	A	957	945	1.05
20	A	929	917	14.21
21	A	889	878	4.50
22	A	766	757	10.32
23	A	757	748	38.75
24	A	551	544	6.65
25	A	514	508	1.46
26	A	511	505	10.65
27	A	440	434	2.42
28	A	432	426	15.72
29	A	251	248	4.32
30	A	13	13	14.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.185	-1.194	0.000
C2	-0.242	-1.230	-0.000
C3	-1.053	0.040	-0.000
C4	-0.286	1.276	-0.000
C5	1.058	1.223	0.000
C6	1.750	-0.049	-0.000
O7	-2.271	0.020	0.000
H8	-0.571	-1.843	0.863
H9	-0.852	2.213	0.000
H10	1.659	2.139	0.000
H11	2.850	-0.035	0.000
H12	-0.571	-1.843	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4277	2.5562	2.8750	2.4204	1.2772	3.6629	2.0610	3.9693	3.3662	2.0287	2.0610
C2	1.4277		1.5070	2.5061	2.7759	2.3161	2.3825	1.1084	3.4960	3.8680	3.3152	1.1084
C3	2.5562	1.5070		1.4544	2.4197	2.8049	1.2179	2.1271	2.1817	3.4296	3.9044	2.1271
C4	2.8750	2.5061	1.4544		1.3449	2.4293	2.3492	3.2486	1.0944	2.1283	3.3997	3.2487
C5	2.4204	2.7759	2.4197	1.3449		1.4481	3.5396	3.5772	2.1508	1.0956	2.1903	3.5772
C6	1.2772	2.3161	2.8049	2.4293	1.4481		4.0218	3.0578	3.4475	2.1891	1.1003	3.0578
O7	3.6629	2.3825	1.2179	2.3492	3.5396	4.0218		2.6655	2.6124	4.4654	5.1217	2.6655
H8	2.0610	1.1084	2.1271	3.2486	3.5772	3.0578	2.6655		4.1561	4.6444	3.9642	1.7257
H9	3.9693	3.4960	2.1817	1.0944	2.1508	3.4475	2.6124	4.1561		2.5126	4.3314	4.1561
H10	3.3662	3.8680	3.4296	2.1283	1.0956	2.1891	4.4654	4.6444	2.5126		2.4787	4.6444
H11	2.0287	3.3152	3.9044	3.3997	2.1903	1.1003	5.1217	3.9642	4.3314	2.4787		3.9642
H12	2.0610	1.1084	2.1271	3.2487	3.5772	3.0578	2.6655	1.7257	4.1561	4.6444	3.9642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.134	N1	C2	H8	108.059
N1	C2	H12	108.059	N1	C6	C5	125.166
N1	C6	H11	116.958	C2	N1	C6	117.694
C2	C3	C4	115.601	C2	C3	O7	121.581
C3	C2	H8	107.873	C3	C2	H12	107.873
C3	C4	C5	119.578	C3	C4	H9	117.036
C4	C3	O7	122.818	C4	C5	C6	120.827
C4	C5	H10	121.067	C5	C4	H9	123.386
C5	C6	H11	117.876	C6	C5	H10	118.106
H8	C2	H12	102.239

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)

using model chemistry: LSDA/6-311G**

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	-0.242
2	C	-0.224
3	C	0.085
4	C	-0.070
5	C	-0.180
6	C	0.018
7	O	-0.274
8	H	0.215
9	H	0.153
10	H	0.147
11	H	0.156
12	H	0.215

	x	y	z	Total
	2.300	1.460	-0.000	2.724
CHELPG
AIM
ESP

	x	y	z
x	11.946	0.496	0.000
y	0.496	10.136	0.000
z	0.000	0.000	4.892

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (3(2H)-Pyridinone)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (3(2H)-Pyridinone)