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	hartrees
Energy at 0K	-323.377415
Energy at 298.15K	-323.383728
Nuclear repulsion energy	272.955365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3102	4.50
2	A'	3188	3065	7.07
3	A'	3095	2975	37.67
4	A'	3025	2907	3.10
5	A'	1820	1749	266.48
6	A'	1751	1683	87.20
7	A'	1703	1637	48.47
8	A'	1416	1361	16.06
9	A'	1408	1353	44.97
10	A'	1380	1326	38.27
11	A'	1364	1311	0.54
12	A'	1226	1179	59.82
13	A'	1134	1090	19.73
14	A'	1006	967	3.13
15	A'	953	916	16.03
16	A'	909	874	7.51
17	A'	793	763	6.40
18	A'	588	566	0.38
19	A'	543	522	2.21
20	A'	465	447	3.16
21	A"	3050	2932	1.98
22	A"	1187	1141	0.00
23	A"	1028	988	0.99
24	A"	994	956	8.64
25	A"	875	841	20.66
26	A"	795	764	12.28
27	A"	599	576	6.23
28	A"	369	355	1.14
29	A"	305	293	3.92
30	A"	64	61	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.403	0.000
C2	0.000	1.079	0.000
C3	1.243	0.283	0.000
C4	1.221	-1.054	0.000
C5	-0.070	-1.782	0.000
C6	-1.254	-0.873	0.000
O7	0.021	2.290	0.000
H8	2.171	0.855	0.000
H9	2.147	-1.633	0.000
H10	-0.145	-2.460	0.870
H11	-2.238	-1.366	0.000
H12	-0.145	-2.460	-0.870

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4270	2.5029	2.8747	2.4866	1.2762	2.2782	3.4578	3.9669	3.1923	2.0233	3.1923
C2	1.4270		1.4761	2.4577	2.8620	2.3201	1.2108	2.1829	3.4596	3.6473	3.3147	3.6473
C3	2.5029	1.4761		1.3372	2.4477	2.7519	2.3495	1.0900	2.1194	3.1953	3.8520	3.1953
C4	2.8747	2.4577	1.3372		1.4829	2.4819	3.5524	2.1320	1.0925	2.1452	3.4731	2.1452
C5	2.4866	2.8620	2.4477	1.4829		1.4924	4.0727	3.4611	2.2225	1.1055	2.2068	1.1055
C6	1.2762	2.3201	2.7519	2.4819	1.4924		3.4098	3.8365	3.4852	2.1225	1.1005	2.1225
O7	2.2782	1.2108	2.3495	3.5524	4.0727	3.4098		2.5854	4.4626	4.8315	4.2973	4.8315
H8	3.4578	2.1829	1.0900	2.1320	3.4611	3.8365	2.5854		2.4886	4.1366	4.9370	4.1366
H9	3.9669	3.4596	2.1194	1.0925	2.2225	3.4852	4.4626	2.4886		2.5874	4.3930	2.5874
H10	3.1923	3.6473	3.1953	2.1452	1.1055	2.1225	4.8315	4.1366	2.5874		2.5162	1.7400
H11	2.0233	3.3147	3.8520	3.4731	2.2068	1.1005	4.2973	4.9370	4.3930	2.5162		2.5162
H12	3.1923	3.6473	3.1953	2.1452	1.1055	2.1225	4.8315	4.1366	2.5874	1.7400	2.5162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.112	N1	C2	O7	119.240
N1	C6	C5	127.654	N1	C6	H11	116.511
C2	N1	C6	118.139	C2	C3	C4	121.682
C2	C3	H8	115.752	C3	C2	O7	121.648
C3	C4	C5	120.358	C3	C4	H9	121.120
C4	C3	H8	122.567	C4	C5	C6	113.056
C4	C5	H10	111.110	C4	C5	H12	111.110
C5	C4	H9	118.522	C5	C6	H11	115.835
C6	C5	H10	108.656	C6	C5	H12	108.656
H10	C5	H12	103.809

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

using model chemistry: B1B95/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	-0.190
2	C	0.175
3	C	-0.022
4	C	-0.016
5	C	-0.015
6	C	0.054
7	O	-0.201
8	H	0.010
9	H	0.014
10	H	0.079
11	H	0.032
12	H	0.079

	x	y	z	Total
	1.364	-5.331	0.000	5.502
CHELPG
AIM
ESP

	x	y	z
x	8.430	0.464	0.000
y	0.464	12.674	0.000
z	0.000	0.000	4.490

<r²>	177.977
(<r²>)^1/2	13.341

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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