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	hartrees
Energy at 0K	-321.792043
Energy at 298.15K	-321.798275
Nuclear repulsion energy	275.631787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3076	7.05
2	A	3095	3044	2.64
3	A	3025	2976	1.58
4	A	3021	2972	31.67
5	A	2918	2871	0.94
6	A	1788	1759	214.60
7	A	1676	1649	58.05
8	A	1577	1551	107.07
9	A	1390	1368	27.40
10	A	1358	1336	14.20
11	A	1344	1322	44.46
12	A	1278	1257	9.03
13	A	1195	1175	42.14
14	A	1126	1108	9.81
15	A	1104	1086	11.60
16	A	1002	986	3.14
17	A	974	958	19.47
18	A	960	944	9.29
19	A	955	940	1.54
20	A	932	916	13.29
21	A	887	873	6.66
22	A	791	778	1.82
23	A	678	667	67.38
24	A	615	605	2.01
25	A	572	563	0.33
26	A	516	508	0.53
27	A	449	442	2.39
28	A	408	402	7.23
29	A	270	265	3.19
30	A	98	96	3.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.354	-1.248	0.250
C2	1.028	-0.045	0.038
C3	0.261	1.221	0.304
C4	-1.157	1.130	-0.096
C5	-1.717	-0.079	-0.247
C6	-0.920	-1.243	0.064
O7	2.173	-0.037	-0.348
H8	0.799	2.058	-0.171
H9	-1.735	2.051	-0.230
H10	-2.769	-0.203	-0.516
H11	-1.440	-2.208	0.184
H12	0.309	1.432	1.395

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3957	2.4718	2.8384	2.4295	1.2878	2.2655	3.3630	3.9343	3.3817	2.0354	2.9154
C2	1.3957		1.5039	2.4843	2.7597	2.2874	1.2077	2.1261	3.4786	3.8411	3.2851	2.1311
C3	2.4718	1.5039		1.4761	2.4299	2.7429	2.3794	1.1024	2.2270	3.4473	3.8297	1.1125
C4	2.8384	2.4843	1.4761		1.3402	2.3894	3.5370	2.1661	1.0959	2.1335	3.3613	2.1126
C5	2.4295	2.7597	2.4299	1.3402		1.4442	3.8909	3.3014	2.1294	1.0937	2.1902	3.0137
C6	1.2878	2.2874	2.7429	2.3894	1.4442		3.3452	3.7293	3.4053	2.1994	1.1028	3.2308
O7	2.2655	1.2077	2.3794	3.5370	3.8909	3.3452		2.5121	4.4325	4.9479	4.2482	2.9443
H8	3.3630	2.1261	1.1024	2.1661	3.3014	3.7293	2.5121		2.5349	4.2383	4.8311	1.7561
H9	3.9343	3.4786	2.2270	1.0959	2.1294	3.4053	4.4325	2.5349		2.4955	4.2889	2.6837
H10	3.3817	3.8411	3.4473	2.1335	1.0937	2.1994	4.9479	4.2383	2.4955		2.5059	3.9751
H11	2.0354	3.2851	3.8297	3.3613	2.1902	1.1028	4.2482	4.8311	4.2889	2.5059		4.2161
H12	2.9154	2.1311	1.1125	2.1126	3.0137	3.2308	2.9443	1.7561	2.6837	3.9751	4.2161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.909	N1	C2	O7	120.794
N1	C6	C5	125.467	N1	C6	H11	116.517
C2	N1	C6	116.891	C2	C3	C4	112.946
C2	C3	H8	108.336	C2	C3	H12	108.142
C3	C2	O7	122.296	C3	C4	C5	119.188
C3	C4	H9	119.231	C4	C3	H8	113.502
C4	C3	H12	108.584	C4	C5	C6	118.166
C4	C5	H10	122.142	C5	C4	H9	121.550
C5	C6	H11	117.991	C6	C5	H10	119.494
H8	C3	H12	104.904

All results from a given calculation for C₅H₅NO (2(3H)-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	-0.229
2	C	0.290
3	C	-0.662
4	C	-0.140
5	C	-0.254
6	C	-0.078
7	O	-0.240
8	H	0.292
9	H	0.247
10	H	0.231
11	H	0.243
12	H	0.301

	x	y	z	Total
	-4.330	2.236	0.631	4.914
CHELPG
AIM
ESP

	x	y	z
x	11.384	0.546	0.226
y	0.546	10.081	0.043
z	0.226	0.043	5.241

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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