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	hartrees
Energy at 0K	-321.719552
Energy at 298.15K	-321.725683
Nuclear repulsion energy	273.241345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3086	1.94
2	A'	3107	3049	4.95
3	A'	3012	2955	32.36
4	A'	2940	2885	0.59
5	A'	1777	1743	196.25
6	A'	1711	1679	92.07
7	A'	1660	1629	40.00
8	A'	1386	1360	33.07
9	A'	1373	1348	26.41
10	A'	1342	1317	48.22
11	A'	1330	1305	3.04
12	A'	1205	1182	54.70
13	A'	1105	1084	13.30
14	A'	984	965	4.46
15	A'	936	919	16.86
16	A'	901	885	8.70
17	A'	794	779	5.25
18	A'	581	570	0.25
19	A'	538	528	1.94
20	A'	457	448	3.03
21	A"	2962	2906	0.05
22	A"	1135	1114	0.02
23	A"	989	970	0.97
24	A"	955	937	6.90
25	A"	845	830	23.89
26	A"	759	745	10.27
27	A"	576	565	8.53
28	A"	358	351	0.82
29	A"	291	286	5.60
30	A"	48	47	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	-1.247	0.400	0.000
C2	0.000	1.075	0.000
C3	1.235	0.287	0.000
C4	1.215	-1.053	0.000
C5	-0.069	-1.776	0.000
C6	-1.251	-0.879	0.000
O7	0.021	2.294	0.000
H8	2.166	0.864	0.000
H9	2.145	-1.635	0.000
H10	-0.145	-2.466	0.869
H11	-2.239	-1.377	0.000
H12	-0.145	-2.466	-0.869

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4183	2.4851	2.8596	2.4753	1.2795	2.2793	3.4448	3.9567	3.1918	2.0351	3.1918
C2	1.4183		1.4651	2.4507	2.8524	2.3203	1.2193	2.1763	3.4568	3.6490	3.3203	3.6490
C3	2.4851	1.4651		1.3402	2.4409	2.7457	2.3460	1.0951	2.1269	3.1995	3.8516	3.1995
C4	2.8596	2.4507	1.3402		1.4739	2.4721	3.5540	2.1396	1.0974	2.1447	3.4689	2.1447
C5	2.4753	2.8524	2.4409	1.4739		1.4837	4.0716	3.4591	2.2190	1.1117	2.2059	1.1117
C6	1.2795	2.3203	2.7457	2.4721	1.4837		3.4186	3.8356	3.4794	2.1205	1.1062	2.1205
O7	2.2793	1.2193	2.3460	3.5540	4.0716	3.4186		2.5785	4.4671	4.8417	4.3108	4.8417
H8	3.4448	2.1763	1.0951	2.1396	3.4591	3.8356	2.5785		2.4990	4.1448	4.9418	4.1448
H9	3.9567	3.4568	2.1269	1.0974	2.2190	3.4794	4.4671	2.4990		2.5862	4.3916	2.5862
H10	3.1918	3.6490	3.1995	2.1447	1.1117	2.1205	4.8417	4.1448	2.5862		2.5151	1.7374
H11	2.0351	3.3203	3.8516	3.4689	2.2059	1.1062	4.3108	4.9418	4.3916	2.5151		2.5151
H12	3.1918	3.6490	3.1995	2.1447	1.1117	2.1205	4.8417	4.1448	2.5862	1.7374	2.5151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	119.045	N1	C2	O7	119.385
N1	C6	C5	127.063	N1	C6	H11	116.900
C2	N1	C6	118.555	C2	C3	C4	121.697
C2	C3	H8	115.676	C3	C2	O7	121.569
C3	C4	C5	120.238	C3	C4	H9	121.190
C4	C3	H8	122.626	C4	C5	C6	113.402
C4	C5	H10	111.318	C4	C5	H12	111.318
C5	C4	H9	118.572	C5	C6	H11	116.037
C6	C5	H10	108.730	C6	C5	H12	108.730
H10	C5	H12	102.775

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

using model chemistry: LSDA/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	-0.338
2	C	0.410
3	C	-0.099
4	C	-0.096
5	C	-0.358
6	C	0.065
7	O	-0.393
8	H	0.141
9	H	0.140
10	H	0.193
11	H	0.141
12	H	0.193

	x	y	z	Total
	1.468	-5.552	0.000	5.743
CHELPG
AIM
ESP

	x	y	z
x	8.535	0.435	0.000
y	0.435	12.826	0.000
z	0.000	0.000	4.322

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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