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	hartrees
Energy at 0K	-320.410714
Energy at 298.15K	-320.417329
HF Energy	-319.747924
Nuclear repulsion energy	270.392518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3371	28.76
2	A'	3242	3094	2.48
3	A'	3215	3069	9.76
4	A'	3209	3063	24.59
5	A'	3190	3045	7.68
6	A'	1615	1542	68.17
7	A'	1569	1498	63.67
8	A'	1514	1445	9.14
9	A'	1451	1385	24.36
10	A'	1424	1359	18.79
11	A'	1322	1262	1.44
12	A'	1260	1203	1.89
13	A'	1248	1191	92.09
14	A'	1185	1131	108.73
15	A'	1093	1043	25.47
16	A'	1087	1038	6.73
17	A'	966	922	9.06
18	A'	831	793	51.06
19	A'	700	668	0.54
20	A'	537	513	0.15
21	A'	395	377	11.96
22	A"	999	953	0.00
23	A"	969	925	0.31
24	A"	869	830	2.05
25	A"	816	779	74.49
26	A"	751	717	1.77
27	A"	543	519	14.25
28	A"	413	395	7.45
29	A"	384	367	154.57
30	A"	234	223	1.60

Atom	x (Å)	y (Å)
N1	-0.007	-1.907
C2	1.154	-1.188
C3	1.205	0.214
C4	0.000	0.936
C5	-1.211	0.219
C6	-1.169	-1.177
O7	-0.083	2.329
H8	2.075	-1.764
H9	2.167	0.722
H10	-2.150	0.762
H11	-2.091	-1.750
H12	0.831	2.716

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3659	2.4433	2.8431	2.4439	1.3729	4.2373	2.0864	3.4113	3.4228	2.0900	4.6982
C2	1.3659		1.4031	2.4171	2.7521	2.3235	3.7284	1.0858	2.1615	3.8363	3.2935	3.9167
C3	2.4433	1.4031		1.4044	2.4158	2.7517	2.4762	2.1610	1.0875	3.3991	3.8368	2.5289
C4	2.8431	2.4171	1.4044		1.4069	2.4146	1.3960	3.4048	2.1773	2.1568	3.4037	1.9644
C5	2.4439	2.7521	2.4158	1.4069		1.3968	2.3926	3.8377	3.4148	1.0843	2.1571	3.2251
C6	1.3729	2.3235	2.7517	2.4146	1.3968		3.6706	3.2966	3.8385	2.1724	1.0853	4.3764
O7	4.2373	3.7284	2.4762	1.3960	2.3926	3.6706		4.6270	2.7649	2.5943	4.5468	0.9925
H8	2.0864	1.0858	2.1610	3.4048	3.8377	3.2966	4.6270		2.4874	4.9219	4.1656	4.6487
H9	3.4113	2.1615	1.0875	2.1773	3.4148	3.8385	2.7649	2.4874		4.3168	4.9232	2.3996
H10	3.4228	3.8363	3.3991	2.1568	1.0843	2.1724	2.5943	4.9219	4.3168		2.5124	3.5645
H11	2.0900	3.2935	3.8368	3.4037	2.1571	1.0853	4.5468	4.1656	4.9232	2.5124		5.3367
H12	4.6982	3.9167	2.5289	1.9644	3.2251	4.3764	0.9925	4.6487	2.3996	3.5645	5.3367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.852	N1	C2	H8	116.178
N1	C6	C5	123.853	N1	C6	H11	115.974
C2	N1	C6	116.071	C2	C3	C4	118.842
C2	C3	H9	119.886	C3	C2	H8	119.970
C3	C4	C5	118.479	C3	C4	O7	124.311
C4	C3	H9	121.272	C4	C5	C6	118.903
C4	C5	H10	119.384	C4	O7	H12	109.497
C5	C4	O7	117.210	C5	C6	H11	120.173
C6	C5	H10	121.713

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

using model chemistry: MP2/3-21G

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	-0.645
2	C	0.117
3	C	-0.377
4	C	0.425
5	C	-0.344
6	C	0.108
7	O	-0.710
8	H	0.260
9	H	0.240
10	H	0.270
11	H	0.261
12	H	0.394

	x	y	z	Total
	1.657	2.024	0.000	2.616
CHELPG
AIM
ESP

	x	y	z
x	9.802	0.306	0.000
y	0.306	10.042	0.000
z	0.000	0.000	2.293

<r²>	183.950
(<r²>)^1/2	13.563

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

using model chemistry: MP2/3-21G

States and conformations

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