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	hartrees
Energy at 0K	-321.660587
Energy at 298.15K	-321.667546
HF Energy	-321.660587
Nuclear repulsion energy	277.158284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4161	3781	105.01
2	A'	3373	3064	3.33
3	A'	3341	3036	13.04
4	A'	3331	3027	25.38
5	A'	3322	3018	13.06
6	A'	1787	1624	156.47
7	A'	1773	1611	164.60
8	A'	1667	1514	77.22
9	A'	1576	1432	36.27
10	A'	1499	1362	28.57
11	A'	1411	1282	81.00
12	A'	1338	1216	134.53
13	A'	1336	1214	3.96
14	A'	1202	1092	35.21
15	A'	1172	1065	3.23
16	A'	1159	1053	0.76
17	A'	1086	987	21.42
18	A'	908	825	44.43
19	A'	733	666	0.05
20	A'	569	517	0.15
21	A'	445	405	12.28
22	A"	1108	1007	0.01
23	A"	1068	971	0.08
24	A"	925	840	10.24
25	A"	894	812	62.77
26	A"	798	725	1.08
27	A"	592	538	24.18
28	A"	438	398	0.23
29	A"	376	341	134.26
30	A"	248	226	0.14

Atom	x (Å)	y (Å)
N1	0.020	-1.850
C2	-1.107	-1.171
C3	-1.183	0.208
C4	0.000	0.923
C5	1.196	0.226
C6	1.140	-1.148
O7	0.046	2.263
H8	-2.012	-1.751
H9	-2.138	0.701
H10	2.130	0.751
H11	2.053	-1.716
H12	-0.819	2.635

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3153	2.3837	2.7731	2.3860	1.3219	4.1125	2.0343	3.3412	3.3496	2.0374	4.5629
C2	1.3153		1.3811	2.3686	2.6931	2.2471	3.6218	1.0753	2.1374	3.7647	3.2063	3.8170
C3	2.3837	1.3811		1.3824	2.3787	2.6902	2.3941	2.1272	1.0746	3.3575	3.7649	2.4543
C4	2.7731	2.3686	1.3824		1.3839	2.3646	1.3402	3.3466	2.1492	2.1371	3.3439	1.8980
C5	2.3860	2.6931	2.3787	1.3839		1.3757	2.3384	3.7681	3.3670	1.0720	2.1234	3.1406
C6	1.3219	2.2471	2.6902	2.3646	1.3757		3.5821	3.2094	3.7638	2.1421	1.0750	4.2609
O7	4.1125	3.6218	2.3941	1.3402	2.3384	3.5821		4.5105	2.6844	2.5744	4.4564	0.9423
H8	2.0343	1.0753	2.1272	3.3466	3.7681	3.2094	4.5105		2.4555	4.8394	4.0651	4.5455
H9	3.3412	2.1374	1.0746	2.1492	3.3670	3.7638	2.6844	2.4555		4.2682	4.8380	2.3405
H10	3.3496	3.7647	3.3575	2.1371	1.0720	2.1421	2.5744	4.8394	4.2682		2.4690	3.4999
H11	2.0374	3.2063	3.7649	3.3439	2.1234	1.0750	4.4564	4.0651	4.8380	2.4690		5.2141
H12	4.5629	3.8170	2.4543	1.8980	3.1406	4.2609	0.9423	4.5455	2.3405	3.4999	5.2141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.244	N1	C2	H8	116.278
N1	C6	C5	124.360	N1	C6	H11	116.041
C2	N1	C6	116.870	C2	C3	C4	117.985
C2	C3	H9	120.493	C3	C2	H8	119.479
C3	C4	C5	118.610	C3	C4	O7	123.121
C4	C3	H9	121.522	C4	C5	C6	117.931
C4	C5	H10	120.435	C4	O7	H12	111.330
C5	C4	O7	118.269	C5	C6	H11	119.599
C6	C5	H10	121.635

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

using model chemistry: HF/TZVP

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	-0.083
2	C	-0.132
3	C	-0.114
4	C	0.149
5	C	-0.130
6	C	-0.126
7	O	-0.320
8	H	0.099
9	H	0.125
10	H	0.140
11	H	0.102
12	H	0.289

	x	y	z	Total
	-1.485	2.196	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	10.283	-0.182	0.000
y	-0.182	10.589	0.000
z	0.000	0.000	5.264

<r²>	176.253
(<r²>)^1/2	13.276

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

using model chemistry: HF/TZVP

States and conformations

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