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	hartrees
Energy at 0K	-323.360254
Energy at 298.15K	-323.366510
HF Energy	-323.360254
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3083	27.32
2	A'	3216	3050	2.91
3	A'	3189	3025	14.47
4	A'	3058	2900	2.70
5	A'	1846	1751	187.24
6	A'	1742	1652	19.25
7	A'	1679	1593	4.36
8	A'	1451	1376	1.41
9	A'	1441	1367	21.94
10	A'	1385	1314	2.10
11	A'	1358	1288	7.16
12	A'	1272	1206	7.11
13	A'	1240	1177	3.82
14	A'	1047	993	11.95
15	A'	979	929	5.11
16	A'	950	901	6.54
17	A'	755	717	12.15
18	A'	595	565	4.29
19	A'	506	480	14.92
20	A'	448	425	14.12
21	A"	3093	2933	0.93
22	A"	1212	1150	4.02
23	A"	1007	955	1.99
24	A"	992	941	0.34
25	A"	884	839	0.12
26	A"	781	740	28.37
27	A"	557	528	7.93
28	A"	439	416	20.09
29	A"	280	266	2.00
30	A"	64	60	5.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.317	-1.024	0.000
C2	1.258	0.256	0.000
C3	0.000	1.053	0.000
C4	-1.297	0.272	0.000
C5	-1.107	-1.210	0.000
C6	0.113	-1.756	0.000
O7	0.036	2.268	0.000
H8	2.188	0.824	0.000
H9	-1.885	0.592	0.872
H10	-1.987	-1.846	0.000
H11	0.254	-2.832	0.000
H12	-1.885	0.592	-0.872

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.2812	2.4595	2.9171	2.4307	1.4091	3.5326	2.0430	3.6906	3.4049	2.0973	3.6906
C2	1.2812		1.4895	2.5547	2.7823	2.3150	2.3544	1.0897	3.2786	3.8664	3.2469	3.2786
C3	2.4595	1.4895		1.5138	2.5195	2.8117	1.2154	2.1998	2.1271	3.5147	3.8932	2.1271
C4	2.9171	2.5547	1.5138		1.4941	2.4698	2.4002	3.5279	1.0990	2.2272	3.4691	1.0990
C5	2.4307	2.7823	2.5195	1.4941		1.3364	3.6611	3.8719	2.1474	1.0860	2.1165	2.1474
C6	1.4091	2.3150	2.8117	2.4698	1.3364		4.0251	3.3110	3.2036	2.1023	1.0846	3.2036
O7	3.5326	2.3544	1.2154	2.4002	3.6611	4.0251		2.5916	2.6942	4.5844	5.1045	2.6942
H8	2.0430	1.0897	2.1998	3.5279	3.8719	3.3110	2.5916		4.1712	4.9558	4.1360	4.1712
H9	3.6906	3.2786	2.1271	1.0990	2.1474	3.2036	2.6942	4.1712		2.5904	4.1293	1.7432
H10	3.4049	3.8664	3.5147	2.2272	1.0860	2.1023	4.5844	4.9558	2.5904		2.4483	2.5904
H11	2.0973	3.2469	3.8932	3.4691	2.1165	1.0846	5.1045	4.1360	4.1293	2.4483		4.1293
H12	3.6906	3.2786	2.1271	1.0990	2.1474	3.2036	2.6942	4.1712	1.7432	2.5904	4.1293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.003	N1	C2	H8	118.799
N1	C6	C5	124.574	N1	C6	H11	113.868
C2	N1	C6	118.674	C2	C3	C4	116.553
C2	C3	O7	120.677	C3	C2	H8	116.199
C3	C4	C5	113.775	C3	C4	H9	107.943
C3	C4	H12	107.943	C4	C3	O7	122.770
C4	C5	C6	121.421	C4	C5	H10	118.507
C5	C4	H9	110.898	C5	C4	H12	110.898
C5	C6	H11	121.558	C6	C5	H10	120.073
H9	C4	H12	104.943

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

using model chemistry: wB97X-D/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	-0.372
2	C	-0.016
3	C	0.435
4	C	-0.459
5	C	-0.141
6	C	-0.016
7	O	-0.457
8	H	0.200
9	H	0.229
10	H	0.185
11	H	0.185
12	H	0.229

	x	y	z	Total
	-2.222	-1.809	0.000	2.865
CHELPG
AIM
ESP

	x	y	z
x	9.509	0.572	0.000
y	0.572	10.787	0.000
z	0.000	0.000	4.237

<r²>	178.547
(<r²>)^1/2	13.362

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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