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	hartrees
Energy at 0K	-323.425219
Energy at 298.15K	-323.431740
HF Energy	-323.425219
Nuclear repulsion energy	273.592090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3671	46.13
2	A'	3149	3100	6.94
3	A'	3114	3066	19.22
4	A'	3096	3049	23.56
5	A'	3090	3043	22.10
6	A'	1597	1572	68.55
7	A'	1581	1557	149.32
8	A'	1490	1467	27.63
9	A'	1426	1404	20.00
10	A'	1353	1333	19.33
11	A'	1300	1281	12.29
12	A'	1272	1252	65.21
13	A'	1212	1194	19.79
14	A'	1167	1150	125.02
15	A'	1078	1062	4.92
16	A'	1055	1039	0.07
17	A'	984	969	13.83
18	A'	831	818	46.94
19	A'	666	656	0.03
20	A'	520	512	0.10
21	A'	400	394	9.73
22	A"	967	953	0.05
23	A"	941	926	0.03
24	A"	827	815	10.71
25	A"	802	790	34.02
26	A"	730	719	0.33
27	A"	525	517	20.08
28	A"	409	403	88.50
29	A"	378	372	6.15
30	A"	217	214	0.62

Atom	x (Å)	y (Å)
N1	0.023	-1.879
C2	-1.122	-1.184
C3	-1.195	0.208
C4	0.000	0.933
C5	1.208	0.230
C6	1.157	-1.160
O7	0.047	2.297
H8	-2.041	-1.770
H9	-2.159	0.711
H10	2.152	0.764
H11	2.084	-1.731
H12	-0.855	2.644

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3391	2.4156	2.8119	2.4192	1.3425	4.1756	2.0661	3.3862	3.3939	2.0662	4.6071
C2	1.3391		1.3939	2.3965	2.7259	2.2791	3.6723	1.0890	2.1604	3.8103	3.2523	3.8377
C3	2.4156	1.3939		1.3977	2.4025	2.7202	2.4303	2.1508	1.0877	3.3928	3.8087	2.4599
C4	2.8119	2.3965	1.3977		1.3973	2.3914	1.3645	3.3867	2.1701	2.1588	3.3822	1.9127
C5	2.4192	2.7259	2.4025	1.3973		1.3914	2.3700	3.8147	3.4007	1.0847	2.1481	3.1750
C6	1.3425	2.2791	2.7202	2.3914	1.3914		3.6305	3.2548	3.8071	2.1663	1.0887	4.3032
O7	4.1756	3.6723	2.4303	1.3645	2.3700	3.6305		4.5711	2.7165	2.6040	4.5134	0.9665
H8	2.0661	1.0890	2.1508	3.3867	3.8147	3.2548	4.5711		2.4839	4.8988	4.1243	4.5703
H9	3.3862	2.1604	1.0877	2.1701	3.4007	3.8071	2.7165	2.4839		4.3112	4.8952	2.3314
H10	3.3939	3.8103	3.3928	2.1588	1.0847	2.1663	2.6040	4.8988	4.3112		2.4960	3.5464
H11	2.0662	3.2523	3.8087	3.3822	2.1481	1.0887	4.5134	4.1243	4.8952	2.4960		5.2703
H12	4.6071	3.8377	2.4599	1.9127	3.1750	4.3032	0.9665	4.5703	2.3314	3.5464	5.2703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.209	N1	C2	H8	116.242
N1	C6	C5	124.469	N1	C6	H11	116.001
C2	N1	C6	116.401	C2	C3	C4	118.289
C2	C3	H9	120.555	C3	C2	H8	119.549
C3	C4	C5	118.543	C3	C4	O7	123.241
C4	C3	H9	121.156	C4	C5	C6	118.088
C4	C5	H10	120.341	C4	O7	H12	109.079
C5	C4	O7	118.215	C5	C6	H11	119.530
C6	C5	H10	121.570

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.481
2	C	-0.358
3	C	-0.310
4	C	0.701
5	C	-0.204
6	C	-0.387
7	O	-0.561
8	H	0.505
9	H	0.196
10	H	0.270
11	H	0.483
12	H	0.144

	x	y	z	Total
	-1.273	2.372	0.000	2.692
CHELPG
AIM
ESP

	x	y	z
x	12.267	-0.264	0.000
y	-0.264	13.236	0.000
z	0.000	0.000	6.483

<r²>	179.990
(<r²>)^1/2	13.416

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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