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	hartrees
Energy at 0K	-319.969324
Energy at 298.15K	-319.975977
Nuclear repulsion energy	273.534006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3357	23.09
2	A'	3167	3110	0.16
3	A'	3119	3063	4.57
4	A'	3106	3050	17.74
5	A'	3096	3040	15.27
6	A'	1626	1597	101.75
7	A'	1582	1554	82.64
8	A'	1494	1467	13.97
9	A'	1436	1410	26.71
10	A'	1367	1342	10.11
11	A'	1346	1322	5.93
12	A'	1329	1305	52.71
13	A'	1231	1208	5.20
14	A'	1155	1135	169.33
15	A'	1086	1066	28.19
16	A'	1069	1050	0.21
17	A'	986	968	8.66
18	A'	847	832	40.93
19	A'	686	673	0.26
20	A'	532	522	0.82
21	A'	389	382	13.95
22	A"	1000	982	0.36
23	A"	987	970	1.53
24	A"	860	844	22.73
25	A"	840	825	53.19
26	A"	765	751	2.20
27	A"	547	537	10.40
28	A"	471	463	156.88
29	A"	390	383	6.73
30	A"	231	227	0.41

Atom	x (Å)	y (Å)
N1	0.017	-1.876
C2	-1.131	-1.180
C3	-1.191	0.206
C4	0.000	0.933
C5	1.201	0.222
C6	1.158	-1.161
O7	0.063	2.291
H8	-2.062	-1.760
H9	-2.162	0.715
H10	2.145	0.772
H11	2.095	-1.730
H12	-0.862	2.678

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3423	2.4072	2.8092	2.4095	1.3467	4.1672	2.0816	3.3848	3.3967	2.0829	4.6379
C2	1.3423		1.3880	2.3973	2.7220	2.2895	3.6712	1.0961	2.1572	3.8135	3.2724	3.8677
C3	2.4072	1.3880		1.3954	2.3926	2.7183	2.4330	2.1505	1.0957	3.3835	3.8139	2.4935
C4	2.8092	2.3973	1.3954		1.3960	2.3933	1.3593	3.3918	2.1726	2.1510	3.3884	1.9461
C5	2.4095	2.7220	2.3926	1.3960		1.3842	2.3612	3.8180	3.3990	1.0916	2.1471	3.2076
C6	1.3467	2.2895	2.7183	2.3933	1.3842		3.6217	3.2750	3.8132	2.1700	1.0957	4.3383
O7	4.1672	3.6712	2.4330	1.3593	2.3612	3.6217		4.5745	2.7266	2.5772	4.5052	1.0030
H8	2.0816	1.0961	2.1505	3.3918	3.8180	3.2750	4.5745		2.4769	4.9095	4.1562	4.5973
H9	3.3848	2.1572	1.0957	2.1726	3.3990	3.8132	2.7266	2.4769		4.3069	4.9085	2.3543
H10	3.3967	3.8135	3.3835	2.1510	1.0916	2.1700	2.5772	4.9095	4.3069		2.5022	3.5604
H11	2.0829	3.2724	3.8139	3.3884	2.1471	1.0957	4.5052	4.1562	4.9085	2.5022		5.3079
H12	4.6379	3.8677	2.4935	1.9461	3.2076	4.3383	1.0030	4.5973	2.3543	3.5604	5.3079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.678	N1	C2	H8	116.863
N1	C6	C5	123.845	N1	C6	H11	116.659
C2	N1	C6	116.739	C2	C3	C4	118.926
C2	C3	H9	120.120	C3	C2	H8	119.459
C3	C4	C5	117.991	C3	C4	O7	124.061
C4	C3	H9	120.954	C4	C5	C6	118.822
C4	C5	H10	119.181	C4	O7	H12	110.028
C5	C4	O7	117.948	C5	C6	H11	119.495
C6	C5	H10	121.997

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

using model chemistry: LSDA/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	-0.474
2	C	0.002
3	C	-0.266
4	C	0.274
5	C	-0.232
6	C	-0.005
7	O	-0.549
8	H	0.228
9	H	0.197
10	H	0.224
11	H	0.230
12	H	0.371

	x	y	z	Total
	-1.551	2.752	0.000	3.159
CHELPG
AIM
ESP

	x	y	z
x	10.067	-0.392	0.000
y	-0.392	10.438	0.000
z	0.000	0.000	2.444

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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