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	hartrees
Energy at 0K	-323.430315
Energy at 298.15K	-323.436607
Nuclear repulsion energy	273.628591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3086	5.29
2	A'	3176	3050	8.31
3	A'	3090	2967	40.13
4	A'	3018	2898	3.17
5	A'	1809	1737	270.19
6	A'	1741	1671	101.98
7	A'	1691	1623	47.54
8	A'	1424	1368	0.25
9	A'	1410	1354	51.24
10	A'	1406	1350	43.59
11	A'	1370	1316	4.01
12	A'	1228	1179	60.79
13	A'	1142	1096	30.07
14	A'	1004	964	3.30
15	A'	955	917	17.02
16	A'	902	866	7.29
17	A'	787	756	8.26
18	A'	589	566	0.24
19	A'	544	523	2.31
20	A'	467	449	3.43
21	A"	3038	2917	3.04
22	A"	1198	1150	0.00
23	A"	1032	991	2.70
24	A"	998	958	9.27
25	A"	874	839	24.17
26	A"	796	764	16.79
27	A"	601	577	7.14
28	A"	368	354	1.40
29	A"	299	287	3.67
30	A"	53	51	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.254	0.399	0.000
C2	0.000	1.079	0.000
C3	1.241	0.283	0.000
C4	1.220	-1.049	0.000
C5	-0.070	-1.780	0.000
C6	-1.254	-0.872	0.000
O7	0.021	2.285	0.000
H8	2.163	0.850	0.000
H9	2.139	-1.624	0.000
H10	-0.142	-2.451	0.866
H11	-2.231	-1.361	0.000
H12	-0.142	-2.451	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4260	2.4975	2.8659	2.4799	1.2713	2.2755	3.4461	3.9503	3.1797	2.0132	3.1797
C2	1.4260		1.4746	2.4525	2.8596	2.3192	1.2058	2.1749	3.4472	3.6377	3.3060	3.6377
C3	2.4975	1.4746		1.3316	2.4438	2.7494	2.3447	1.0824	2.1077	3.1840	3.8414	3.1840
C4	2.8659	2.4525	1.3316		1.4821	2.4798	3.5424	2.1203	1.0848	2.1381	3.4646	2.1381
C5	2.4799	2.8596	2.4438	1.4821		1.4921	4.0654	3.4498	2.2143	1.0982	2.2015	1.0982
C6	1.2713	2.3192	2.7494	2.4798	1.4921		3.4042	3.8263	3.4754	2.1166	1.0924	2.1166
O7	2.2755	1.2058	2.3447	3.5424	4.0654	3.4042		2.5781	4.4460	4.8171	4.2846	4.8171
H8	3.4461	2.1749	1.0824	2.1203	3.4498	3.8263	2.5781		2.4745	4.1186	4.9187	4.1186
H9	3.9503	3.4472	2.1077	1.0848	2.2143	3.4754	4.4460	2.4745		2.5765	4.3780	2.5765
H10	3.1797	3.6377	3.1840	2.1381	1.0982	2.1166	4.8171	4.1186	2.5765		2.5105	1.7319
H11	2.0132	3.3060	3.8414	3.4646	2.2015	1.0924	4.2846	4.9187	4.3780	2.5105		2.5105
H12	3.1797	3.6377	3.1840	2.1381	1.0982	2.1166	4.8171	4.1186	2.5765	1.7319	2.5105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.851	N1	C2	O7	119.444
N1	C6	C5	127.457	N1	C6	H11	116.586
C2	N1	C6	118.481	C2	C3	C4	121.754
C2	C3	H8	115.694	C3	C2	O7	121.706
C3	C4	C5	120.482	C3	C4	H9	121.110
C4	C3	H8	122.552	C4	C5	C6	112.975
C4	C5	H10	111.037	C4	C5	H12	111.037
C5	C4	H9	118.408	C5	C6	H11	115.957
C6	C5	H10	108.641	C6	C5	H12	108.641
H10	C5	H12	104.096

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

using model chemistry: B1B95/6-311G**

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	-0.290
2	C	0.331
3	C	-0.195
4	C	-0.071
5	C	-0.282
6	C	0.054
7	O	-0.292
8	H	0.133
9	H	0.133
10	H	0.171
11	H	0.138
12	H	0.171

	x	y	z	Total
	1.451	-5.531	0.000	5.718
CHELPG
AIM
ESP

	x	y	z
x	8.450	0.421	0.000
y	0.421	12.848	0.000
z	0.000	0.000	4.807

<r²>	177.470
(<r²>)^1/2	13.322

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

using model chemistry: B1B95/6-311G**

States and conformations

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