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	hartrees
Energy at 0K	-321.724137
Energy at 298.15K	-321.730349
Nuclear repulsion energy	274.532270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3107	3.90
2	A	3107	3073	1.40
3	A	3034	3001	1.54
4	A	3026	2993	27.53
5	A	2926	2894	1.50
6	A	1794	1774	199.48
7	A	1678	1659	55.22
8	A	1588	1570	99.03
9	A	1378	1363	27.99
10	A	1341	1326	14.14
11	A	1296	1282	41.60
12	A	1266	1252	11.76
13	A	1189	1176	35.73
14	A	1105	1092	6.62
15	A	1077	1065	6.69
16	A	1002	991	2.95
17	A	969	959	17.42
18	A	956	946	1.33
19	A	952	942	7.10
20	A	926	916	14.66
21	A	874	865	6.14
22	A	793	784	1.47
23	A	675	668	49.55
24	A	606	599	1.99
25	A	569	563	0.28
26	A	509	503	0.64
27	A	446	441	2.52
28	A	408	404	6.19
29	A	266	263	3.23
30	A	98	96	3.21

Atom	x (Å)	y (Å)	z (Å)
N1	0.361	-1.256	0.242
C2	1.029	-0.043	0.036
C3	0.260	1.227	0.291
C4	-1.164	1.135	-0.093
C5	-1.727	-0.082	-0.237
C6	-0.921	-1.248	0.061
O7	2.184	-0.034	-0.336
H8	0.802	2.064	-0.196
H9	-1.751	2.060	-0.224
H10	-2.789	-0.209	-0.495
H11	-1.443	-2.223	0.169
H12	0.318	1.448	1.388

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3992	2.4851	2.8552	2.4420	1.2947	2.2695	3.3778	3.9584	3.3998	2.0480	2.9369
C2	1.3992		1.5063	2.4927	2.7690	2.2921	1.2141	2.1327	3.4954	3.8578	3.2979	2.1345
C3	2.4851	1.5063		1.4782	2.4372	2.7523	2.3845	1.1101	2.2370	3.4607	3.8491	1.1201
C4	2.8552	2.4927	1.4782		1.3483	2.4003	3.5550	2.1771	1.1033	2.1464	3.3791	2.1183
C5	2.4420	2.7690	2.4372	1.3483		1.4480	3.9123	3.3170	2.1422	1.1005	2.1969	3.0265
C6	1.2947	2.2921	2.7523	2.4003	1.4480		3.3577	3.7428	3.4224	2.2083	1.1107	3.2505
O7	2.2695	1.2141	2.3845	3.5550	3.9123	3.3577		2.5171	4.4593	4.9787	4.2663	2.9415
H8	3.3778	2.1327	1.1101	2.1771	3.3170	3.7428	2.5171		2.5530	4.2604	4.8530	1.7671
H9	3.9584	3.4954	2.2370	1.1033	2.1422	3.4224	4.4593	2.5530		2.5096	4.3114	2.6926
H10	3.3998	3.8578	3.4607	2.1464	1.1005	2.2083	4.9787	4.2604	2.5096		2.5112	3.9927
H11	2.0480	3.2979	3.8491	3.3791	2.1969	1.1107	4.2663	4.8530	4.3114	2.5112		4.2497
H12	2.9369	2.1345	1.1201	2.1183	3.0265	3.2505	2.9415	1.7671	2.6926	3.9927	4.2497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	117.535	N1	C2	O7	120.385
N1	C6	C5	125.741	N1	C6	H11	116.525
C2	N1	C6	116.553	C2	C3	C4	113.268
C2	C3	H8	108.248	C2	C3	H12	107.820
C3	C2	O7	122.080	C3	C4	C5	119.067
C3	C4	H9	119.415	C4	C3	H8	113.763
C4	C3	H12	108.439	C4	C5	C6	118.225
C4	C5	H10	122.114	C5	C4	H9	121.487
C5	C6	H11	117.716	C6	C5	H10	119.490
H8	C3	H12	104.813

All results from a given calculation for C₅H₅NO (2(3H)-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	-0.089
2	C	0.005
3	C	-0.080
4	C	-0.050
5	C	-0.031
6	C	0.002
7	O	-0.133
8	H	0.100
9	H	0.051
10	H	0.034
11	H	0.061
12	H	0.130

	x	y	z	Total
	-4.051	2.142	0.608	4.623
CHELPG
AIM
ESP

	x	y	z
x	11.337	0.583	0.257
y	0.583	10.072	0.035
z	0.257	0.035	4.948

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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