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	hartrees
Energy at 0K	-323.446967
Energy at 298.15K	-323.453597
Nuclear repulsion energy	275.304144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3665	42.94
2	A'	3224	3091	6.01
3	A'	3185	3053	18.93
4	A'	3172	3040	31.52
5	A'	3164	3033	21.02
6	A'	1672	1603	97.89
7	A'	1656	1587	135.85
8	A'	1549	1484	47.23
9	A'	1475	1414	29.08
10	A'	1387	1329	39.65
11	A'	1344	1289	24.87
12	A'	1332	1277	53.93
13	A'	1248	1196	15.21
14	A'	1207	1157	135.83
15	A'	1108	1062	3.11
16	A'	1080	1035	0.71
17	A'	1013	971	12.76
18	A'	853	818	42.79
19	A'	677	649	0.19
20	A'	524	502	0.53
21	A'	403	387	12.00
22	A"	994	953	0.02
23	A"	962	923	0.07
24	A"	850	815	14.31
25	A"	821	787	46.67
26	A"	749	718	0.02
27	A"	542	520	19.77
28	A"	430	412	126.42
29	A"	392	376	8.21
30	A"	227	218	0.52

Atom	x (Å)	y (Å)
N1	0.022	-1.868
C2	-1.113	-1.177
C3	-1.187	0.207
C4	0.000	0.932
C5	1.200	0.229
C6	1.147	-1.154
O7	0.048	2.280
H8	-2.029	-1.763
H9	-2.152	0.706
H10	2.141	0.763
H11	2.071	-1.725
H12	-0.845	2.637

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3285	2.4023	2.8002	2.4056	1.3329	4.1482	2.0529	3.3692	3.3789	2.0538	4.5879
C2	1.3285		1.3869	2.3847	2.7067	2.2598	3.6469	1.0865	2.1509	3.7887	3.2302	3.8238
C3	2.4023	1.3869		1.3908	2.3872	2.7020	2.4125	2.1421	1.0857	3.3745	3.7880	2.4535
C4	2.8002	2.3847	1.3908		1.3904	2.3798	1.3489	3.3725	2.1637	2.1477	3.3684	1.9030
C5	2.4056	2.7067	2.3872	1.3904		1.3836	2.3520	3.7931	3.3854	1.0823	2.1393	3.1589
C6	1.3329	2.2598	2.7020	2.3798	1.3836		3.6049	3.2331	3.7867	2.1593	1.0863	4.2819
O7	4.1482	3.6469	2.4125	1.3489	2.3520	3.6049		4.5444	2.7049	2.5848	4.4866	0.9616
H8	2.0529	1.0865	2.1421	3.3725	3.7931	3.2331	4.5444		2.4715	4.8749	4.0992	4.5560
H9	3.3692	2.1509	1.0857	2.1637	3.3854	3.7867	2.7049	2.4715		4.2933	4.8722	2.3318
H10	3.3789	3.7887	3.3745	2.1477	1.0823	2.1593	2.5848	4.8749	4.2933		2.4892	3.5251
H11	2.0538	3.2302	3.7880	3.3684	2.1393	1.0863	4.4866	4.0992	4.8722	2.4892		5.2466
H12	4.5879	3.8238	2.4535	1.9030	3.1589	4.2819	0.9616	4.5560	2.3318	3.5251	5.2466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.417	N1	C2	H8	116.077
N1	C6	C5	124.623	N1	C6	H11	115.826
C2	N1	C6	116.229	C2	C3	C4	118.306
C2	C3	H9	120.405	C3	C2	H8	119.506
C3	C4	C5	118.259	C3	C4	O7	123.422
C4	C3	H9	121.289	C4	C5	C6	118.166
C4	C5	H10	120.068	C4	O7	H12	109.768
C5	C4	O7	118.319	C5	C6	H11	119.551
C6	C5	H10	121.765

All results from a given calculation for C₅H₅NO (4-Pyridinol)

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	-0.313
2	C	-0.030
3	C	-0.368
4	C	0.366
5	C	-0.327
6	C	-0.032
7	O	-0.549
8	H	0.212
9	H	0.205
10	H	0.221
11	H	0.213
12	H	0.403

	x	y	z	Total
	-1.470	2.371	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	10.631	-0.258	0.000
y	-0.258	11.014	0.000
z	0.000	0.000	4.117

<r²>	177.559
(<r²>)^1/2	13.325

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)