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	hartrees
Energy at 0K	-323.294667
Energy at 298.15K	-323.301088
HF Energy	-323.294667
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3584	35.04
2	A'	3161	3099	10.99
3	A'	3142	3080	26.38
4	A'	3116	3055	17.60
5	A'	3062	3002	50.91
6	A'	1613	1581	13.39
7	A'	1596	1565	22.63
8	A'	1501	1472	11.71
9	A'	1452	1424	102.57
10	A'	1361	1335	30.27
11	A'	1329	1303	1.14
12	A'	1286	1261	80.84
13	A'	1213	1189	53.20
14	A'	1195	1172	95.80
15	A'	1114	1092	6.25
16	A'	1047	1026	1.33
17	A'	1012	992	7.48
18	A'	824	808	6.87
19	A'	622	610	3.71
20	A'	542	531	5.64
21	A'	389	381	12.95
22	A"	943	924	0.66
23	A"	898	880	0.79
24	A"	860	843	0.96
25	A"	788	772	30.79
26	A"	700	686	15.71
27	A"	501	491	0.14
28	A"	409	401	0.12
29	A"	388	380	126.90
30	A"	220	216	0.09

Atom	x (Å)	y (Å)
N1	-1.215	-1.168
C2	-1.187	0.172
C3	0.000	0.928
C4	1.226	0.247
C5	1.202	-1.150
C6	-0.034	-1.812
O7	0.015	2.298
H8	-2.159	0.682
H9	2.158	0.811
H10	2.133	-1.719
H11	-0.082	-2.904
H12	-0.908	2.612

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3408	2.4228	2.8214	2.4168	1.3445	3.6775	2.0770	3.9109	3.3922	2.0724	3.7923
C2	1.3408		1.4073	2.4146	2.7306	2.2951	2.4417	1.0973	3.4059	3.8205	3.2686	2.4553
C3	2.4228	1.4073		1.4031	2.4006	2.7407	1.3697	2.1729	2.1615	3.3991	3.8328	1.9126
C4	2.8214	2.4146	1.4031		1.3965	2.4143	2.3823	3.4132	1.0897	2.1642	3.4113	3.1856
C5	2.4168	2.7306	2.4006	1.3965		1.4028	3.6462	3.8276	2.1818	1.0907	2.1739	4.3127
C6	1.3445	2.2951	2.7407	2.4143	1.4028		4.1103	3.2763	3.4193	2.1690	1.0925	4.5093
O7	3.6775	2.4417	1.3697	2.3823	3.6462	4.1103		2.7085	2.6085	4.5406	5.2024	0.9745
H8	2.0770	1.0973	2.1729	3.4132	3.8276	3.2763	2.7085		4.3192	4.9173	4.1436	2.2999
H9	3.9109	3.4059	2.1615	1.0897	2.1818	3.4193	2.6085	4.3192		2.5302	4.3384	3.5556
H10	3.3922	3.8205	3.3991	2.1642	1.0907	2.1690	4.5406	4.9173	2.5302		2.5118	5.2911
H11	2.0724	3.2686	3.8328	3.4113	2.1739	1.0925	5.2024	4.1436	4.3384	2.5118		5.5769
H12	3.7923	2.4553	1.9126	3.1856	4.3127	4.5093	0.9745	2.2999	3.5556	5.2911	5.5769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.612	N1	C2	H8	116.447
N1	C6	C5	123.168	N1	C6	H11	116.108
C2	N1	C6	117.499	C2	C3	C4	118.472
C2	C3	O7	123.114	C3	C2	H8	119.942
C3	C4	C5	118.077	C3	C4	H9	119.693
C3	O7	H12	108.327	C4	C3	O7	118.414
C4	C5	C6	119.172	C4	C5	H10	120.482
C5	C4	H9	122.230	C5	C6	H11	120.724
C6	C5	H10	120.346

All results from a given calculation for C₅H₅NO (3-Pyridinol)

using model chemistry: B97D3/6-31G*

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	-0.399
2	C	-0.035
3	C	0.334
4	C	-0.137
5	C	-0.147
6	C	0.022
7	O	-0.620
8	H	0.131
9	H	0.157
10	H	0.143
11	H	0.144
12	H	0.408

	x	y	z	Total
	0.543	1.215	0.000	1.331
CHELPG
AIM
ESP

	x	y	z
x	10.156	-0.753	0.000
y	-0.753	11.785	0.000
z	0.000	0.000	3.409

<r²>	179.854
(<r²>)^1/2	13.411

All results from a given calculation for C5H5NO (3-Pyridinol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (3-Pyridinol)