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	hartrees
Energy at 0K	-323.146794
Energy at 298.15K	-323.153082
HF Energy	-322.825580
Nuclear repulsion energy	271.848724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3083	5.59
2	A'	3212	3048	8.95
3	A'	3144	2984	39.60
4	A'	3045	2890	4.92
5	A'	1780	1689	225.56
6	A'	1726	1638	39.56
7	A'	1676	1591	60.73
8	A'	1481	1406	16.66
9	A'	1446	1372	16.45
10	A'	1432	1359	37.59
11	A'	1399	1328	7.92
12	A'	1251	1188	57.46
13	A'	1162	1103	35.10
14	A'	1016	964	1.89
15	A'	965	916	17.73
16	A'	902	856	5.42
17	A'	782	742	8.24
18	A'	594	564	0.23
19	A'	545	517	1.92
20	A'	471	447	3.60
21	A"	3067	2911	4.66
22	A"	1223	1161	0.01
23	A"	1038	986	5.01
24	A"	1000	949	2.27
25	A"	871	827	20.24
26	A"	800	760	22.47
27	A"	609	578	3.79
28	A"	370	351	1.60
29	A"	298	283	3.19
30	A"	64	60	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.401	0.000
C2	0.000	1.092	0.000
C3	1.250	0.284	0.000
C4	1.225	-1.057	0.000
C5	-0.073	-1.800	0.000
C6	-1.264	-0.879	0.000
O7	0.022	2.306	0.000
H8	2.173	0.854	0.000
H9	2.144	-1.639	0.000
H10	-0.142	-2.467	0.871
H11	-2.241	-1.372	0.000
H12	-0.142	-2.467	-0.871

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4342	2.5090	2.8787	2.4994	1.2801	2.2949	3.4591	3.9656	3.1977	2.0282	3.1977
C2	1.4342		1.4881	2.4739	2.8930	2.3417	1.2146	2.1856	3.4719	3.6667	3.3310	3.6667
C3	2.5090	1.4881		1.3412	2.4680	2.7699	2.3657	1.0847	2.1207	3.2036	3.8638	3.2036
C4	2.8787	2.4739	1.3412		1.4955	2.4960	3.5722	2.1326	1.0873	2.1487	3.4809	2.1487
C5	2.4994	2.8930	2.4680	1.4955		1.5062	4.1075	3.4760	2.2223	1.0993	2.2105	1.0993
C6	1.2801	2.3417	2.7699	2.4960	1.5062		3.4355	3.8490	3.4919	2.1305	1.0944	2.1305
O7	2.2949	1.2146	2.3657	3.5722	4.1075	3.4355		2.5950	4.4796	4.8549	4.3193	4.8549
H8	3.4591	2.1856	1.0847	2.1326	3.4760	3.8490	2.5950		2.4927	4.1405	4.9433	4.1405
H9	3.9656	3.4719	2.1207	1.0873	2.2223	3.4919	4.4796	2.4927		2.5829	4.3933	2.5829
H10	3.1977	3.6667	3.2036	2.1487	1.0993	2.1305	4.8549	4.1405	2.5829		2.5224	1.7422
H11	2.0282	3.3310	3.8638	3.4809	2.2105	1.0944	4.3193	4.9433	4.3933	2.5224		2.5224
H12	3.1977	3.6667	3.2036	2.1487	1.0993	2.1305	4.8549	4.1405	2.5829	1.7422	2.5224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.305	N1	C2	O7	119.856
N1	C6	C5	127.356	N1	C6	H11	117.125
C2	N1	C6	119.143	C2	C3	C4	121.857
C2	C3	H8	115.426	C3	C2	O7	121.839
C3	C4	C5	120.822	C3	C4	H9	121.317
C4	C3	H8	122.717	C4	C5	C6	112.516
C4	C5	H10	110.886	C4	C5	H12	110.886
C5	C4	H9	117.860	C5	C6	H11	115.519
C6	C5	H10	108.703	C6	C5	H12	108.703
H10	C5	H12	104.829

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

using model chemistry: B2PLYP/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	-0.451
2	C	0.599
3	C	-0.197
4	C	-0.121
5	C	-0.397
6	C	0.097
7	O	-0.491
8	H	0.191
9	H	0.183
10	H	0.203
11	H	0.182
12	H	0.203

<r²>	179.553
(<r²>)^1/2	13.400

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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