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	hartrees
Energy at 0K	-323.482758
Energy at 298.15K	-323.489102
HF Energy	-323.482758
Nuclear repulsion energy	273.731093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3085	3.93
2	A'	3190	3049	6.36
3	A'	3115	2978	34.39
4	A'	3038	2905	3.44
5	A'	1829	1749	321.55
6	A'	1754	1677	91.83
7	A'	1706	1631	55.49
8	A'	1445	1381	3.80
9	A'	1426	1363	44.20
10	A'	1420	1358	42.67
11	A'	1386	1325	5.81
12	A'	1245	1191	62.77
13	A'	1158	1108	31.36
14	A'	1011	966	1.77
15	A'	967	924	16.79
16	A'	900	860	7.48
17	A'	787	752	9.21
18	A'	597	570	0.26
19	A'	550	525	2.10
20	A'	477	456	2.96
21	A"	3061	2927	2.25
22	A"	1218	1164	0.01
23	A"	1054	1007	1.06
24	A"	1010	966	11.04
25	A"	888	849	26.15
26	A"	804	769	14.45
27	A"	605	578	6.12
28	A"	378	362	2.22
29	A"	304	291	2.80
30	A"	45	43	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.399	0.000
C2	0.000	1.072	0.000
C3	1.244	0.283	0.000
C4	1.222	-1.043	0.000
C5	-0.069	-1.776	0.000
C6	-1.256	-0.870	0.000
O7	0.020	2.277	0.000
H8	2.165	0.847	0.000
H9	2.141	-1.615	0.000
H10	-0.139	-2.442	0.867
H11	-2.231	-1.356	0.000
H12	-0.139	-2.442	-0.867

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4264	2.5040	2.8679	2.4782	1.2694	2.2714	3.4521	3.9501	3.1737	2.0068	3.1737
C2	1.4264		1.4733	2.4426	2.8486	2.3133	1.2051	2.1772	3.4357	3.6222	3.2974	3.6222
C3	2.5040	1.4733		1.3256	2.4411	2.7529	2.3402	1.0805	2.0990	3.1760	3.8417	3.1760
C4	2.8679	2.4426	1.3256		1.4840	2.4836	3.5309	2.1120	1.0826	2.1356	3.4667	2.1356
C5	2.4782	2.8486	2.4411	1.4840		1.4928	4.0537	3.4449	2.2152	1.0956	2.2025	1.0956
C6	1.2694	2.3133	2.7529	2.4836	1.4928		3.3964	3.8281	3.4772	2.1138	1.0891	2.1138
O7	2.2714	1.2051	2.3402	3.5309	4.0537	3.3964		2.5789	4.4326	4.8007	4.2738	4.8007
H8	3.4521	2.1772	1.0805	2.1120	3.4449	3.8281	2.5789		2.4618	4.1081	4.9172	4.1081
H9	3.9501	3.4357	2.0990	1.0826	2.2152	3.4772	4.4326	2.4618		2.5753	4.3791	2.5753
H10	3.1737	3.6222	3.1760	2.1356	1.0956	2.1138	4.8007	4.1081	2.5753		2.5112	1.7336
H11	2.0068	3.2974	3.8417	3.4667	2.2025	1.0891	4.2738	4.9172	4.3791	2.5112		2.5112
H12	3.1737	3.6222	3.1760	2.1356	1.0956	2.1138	4.8007	4.1081	2.5753	1.7336	2.5112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.423	N1	C2	O7	119.111
N1	C6	C5	127.389	N1	C6	H11	116.403
C2	N1	C6	118.100	C2	C3	C4	121.452
C2	C3	H8	116.131	C3	C2	O7	121.466
C3	C4	C5	120.545	C3	C4	H9	120.960
C4	C3	H8	122.417	C4	C5	C6	113.090
C4	C5	H10	110.867	C4	C5	H12	110.867
C5	C4	H9	118.495	C5	C6	H11	116.208
C6	C5	H10	108.523	C6	C5	H12	108.523
H10	C5	H12	104.585

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.148
2	C	0.241
3	C	-0.183
4	C	-0.133
5	C	-0.100
6	C	-0.039
7	O	-0.272
8	H	0.148
9	H	0.136
10	H	0.107
11	H	0.136
12	H	0.107

	x	y	z	Total
	1.449	-5.711	0.000	5.892
CHELPG
AIM
ESP

	x	y	z
x	8.885	0.337	0.000
y	0.337	13.174	0.000
z	0.000	0.000	5.479

<r²>	177.400
(<r²>)^1/2	13.319

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)