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	hartrees
Energy at 0K	-319.275856
Energy at 298.15K	-319.282081
Nuclear repulsion energy	269.197931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3332	10.19
2	A'	3497	3088	11.52
3	A'	3473	3067	5.29
4	A'	3450	3047	1.23
5	A'	3446	3043	0.65
6	A'	1754	1549	75.20
7	A'	1718	1517	62.74
8	A'	1617	1428	39.80
9	A'	1524	1346	45.81
10	A'	1468	1296	21.11
11	A'	1413	1247	20.41
12	A'	1350	1192	42.34
13	A'	1284	1134	4.41
14	A'	1250	1104	23.72
15	A'	1152	1017	4.81
16	A'	1110	980	2.98
17	A'	1020	901	2.45
18	A'	870	768	15.20
19	A'	681	602	0.93
20	A'	529	468	0.36
21	A'	390	344	6.97
22	A"	1035	913	0.09
23	A"	1005	887	0.91
24	A"	902	796	0.51
25	A"	845	746	25.13
26	A"	750	662	0.53
27	A"	532	470	13.97
28	A"	506	447	70.80
29	A"	394	348	2.97
30	A"	227	200	2.09

Atom	x (Å)	y (Å)
N1	0.018	-1.942
C2	-1.137	-1.186
C3	-1.204	0.211
C4	0.000	0.951
C5	1.216	0.227
C6	1.166	-1.168
O7	0.064	2.347
H8	-2.074	-1.765
H9	-2.173	0.723
H10	2.171	0.762
H11	2.109	-1.737
H12	-0.919	2.626

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3804	2.4760	2.8929	2.4780	1.3846	4.2891	2.0995	3.4500	3.4562	2.1010	4.6636
C2	1.3804		1.3992	2.4205	2.7446	2.3032	3.7314	1.1012	2.1721	3.8389	3.2923	3.8188
C3	2.4760	1.3992		1.4126	2.4195	2.7422	2.4832	2.1592	1.0957	3.4194	3.8431	2.4318
C4	2.8929	2.4205	1.4126		1.4147	2.4186	1.3975	3.4168	2.1845	2.1793	3.4161	1.9109
C5	2.4780	2.7446	2.4195	1.4147		1.3963	2.4123	3.8457	3.4244	1.0946	2.1576	3.2110
C6	1.3846	2.3032	2.7422	2.4186	1.3963		3.6837	3.2945	3.8372	2.1757	1.1010	4.3295
O7	4.2891	3.7314	2.4832	1.3975	2.4123	3.6837		4.6340	2.7636	2.6370	4.5670	1.0213
H8	2.0995	1.1012	2.1592	3.4168	3.8457	3.2945	4.6340		2.4898	4.9399	4.1830	4.5406
H9	3.4500	2.1721	1.0957	2.1845	3.4244	3.8372	2.7636	2.4898		4.3439	4.9379	2.2793
H10	3.4562	3.8389	3.4194	2.1793	1.0946	2.1757	2.6370	4.9399	4.3439		2.4990	3.6088
H11	2.1010	3.2923	3.8431	3.4161	2.1576	1.1010	4.5670	4.1830	4.9379	2.4990		5.3106
H12	4.6636	3.8188	2.4318	1.9109	3.2110	4.3295	1.0213	4.5406	2.2793	3.6088	5.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.942	N1	C2	H8	115.100
N1	C6	C5	126.020	N1	C6	H11	114.925
C2	N1	C6	112.809	C2	C3	C4	118.821
C2	C3	H9	120.578	C3	C2	H8	118.958
C3	C4	C5	117.687	C3	C4	O7	124.172
C4	C3	H9	120.602	C4	C5	C6	118.722
C4	C5	H10	120.030	C4	O7	H12	103.279
C5	C4	O7	118.142	C5	C6	H11	119.055
C6	C5	H10	121.249

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

using model chemistry: B1B95/STO-3G

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	-0.229
2	C	0.002
3	C	-0.121
4	C	0.090
5	C	-0.106
6	C	0.001
7	O	-0.210
8	H	0.090
9	H	0.080
10	H	0.096
11	H	0.091
12	H	0.215

	x	y	z	Total
	-1.240	2.511	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	7.136	-0.372	0.000
y	-0.372	7.824	0.000
z	0.000	0.000	1.051

<r²>	182.853
(<r²>)^1/2	13.522

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

using model chemistry: B1B95/STO-3G

States and conformations

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