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	hartrees
Energy at 0K	-323.367350
Energy at 298.15K	-323.373561
Nuclear repulsion energy	272.707811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3079	5.47
2	A'	3187	3052	9.75
3	A'	3132	2999	31.64
4	A'	3045	2916	3.24
5	A'	1802	1725	201.59
6	A'	1733	1659	13.58
7	A'	1661	1590	11.63
8	A'	1423	1363	20.95
9	A'	1402	1342	1.34
10	A'	1379	1320	15.16
11	A'	1324	1268	12.84
12	A'	1253	1200	12.82
13	A'	1148	1099	8.00
14	A'	1039	995	25.45
15	A'	979	938	5.57
16	A'	941	902	10.29
17	A'	765	733	11.28
18	A'	550	527	5.11
19	A'	508	487	9.22
20	A'	436	418	16.46
21	A"	3074	2944	0.45
22	A"	1228	1176	4.24
23	A"	1038	994	0.09
24	A"	1003	960	1.15
25	A"	927	888	2.05
26	A"	788	755	27.62
27	A"	539	516	0.12
28	A"	462	442	3.01
29	A"	256	245	2.35
30	A"	50	48	11.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.151	-1.238	0.000
C2	-1.251	0.200	0.000
C3	0.000	1.059	0.000
C4	1.275	0.334	0.000
C5	1.270	-1.006	0.000
C6	0.013	-1.751	0.000
O7	-0.065	2.269	0.000
H8	-1.861	0.495	0.863
H9	2.183	0.926	0.000
H10	2.196	-1.573	0.000
H11	0.077	-2.839	0.000
H12	-1.861	0.495	-0.863

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4413	2.5693	2.8907	2.4327	1.2726	3.6716	2.0621	3.9749	3.3641	2.0183	2.0621
C2	1.4413		1.5180	2.5299	2.7955	2.3251	2.3855	1.0971	3.5105	3.8768	3.3170	1.0971
C3	2.5693	1.5180		1.4668	2.4247	2.8102	1.2119	2.1276	2.1872	3.4280	3.8992	2.1276
C4	2.8907	2.5299	1.4668		1.3399	2.4369	2.3537	3.2566	1.0842	2.1177	3.3917	3.2566
C5	2.4327	2.7955	2.4247	1.3399		1.4613	3.5370	3.5785	2.1368	1.0855	2.1874	3.5785
C6	1.2726	2.3251	2.8102	2.4369	1.4613		4.0211	3.0502	3.4459	2.1901	1.0901	3.0502
O7	3.6716	2.3855	1.2119	2.3537	3.5370	4.0211		2.6683	2.6185	4.4580	5.1106	2.6683
H8	2.0621	1.0971	2.1276	3.2566	3.5785	3.0502	2.6683		4.1577	4.6351	3.9523	1.7261
H9	3.9749	3.5105	2.1872	1.0842	2.1368	3.4459	2.6185	4.1577		2.4990	4.3142	4.1577
H10	3.3641	3.8768	3.4280	2.1177	1.0855	2.1901	4.4580	4.6351	2.4990		2.4686	4.6351
H11	2.0183	3.3170	3.8992	3.3917	2.1874	1.0901	5.1106	3.9523	4.3142	2.4686		3.9523
H12	2.0621	1.0971	2.1276	3.2566	3.5785	3.0502	2.6683	1.7261	4.1577	4.6351	3.9523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	120.482	N1	C2	H8	107.882
N1	C2	H12	107.882	N1	C6	C5	125.566
N1	C6	H11	117.139	C2	N1	C6	117.772
C2	C3	C4	115.896	C2	C3	O7	121.415
C3	C2	H8	107.810	C3	C2	H12	107.810
C3	C4	C5	119.444	C3	C4	H9	117.263
C4	C3	O7	122.689	C4	C5	C6	120.840
C4	C5	H10	121.294	C5	C4	H9	123.292
C5	C6	H11	117.295	C6	C5	H10	117.866
H8	C2	H12	103.746

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.242
2	C	-0.264
3	C	0.359
4	C	-0.178
5	C	-0.098
6	C	0.021
7	O	-0.348
8	H	0.175
9	H	0.139
10	H	0.133
11	H	0.128
12	H	0.175

	x	y	z	Total
	1.645	-2.225	0.000	2.767
CHELPG
AIM
ESP

	x	y	z
x	9.551	-0.520	0.000
y	-0.520	11.393	0.000
z	0.000	0.000	4.767

<r²>	177.387
(<r²>)^1/2	13.319

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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