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	hartrees
Energy at 0K	-321.581898
Energy at 298.15K	-321.588647
Nuclear repulsion energy	273.408559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3411	30.42
2	A'	3267	3125	1.17
3	A'	3226	3086	7.79
4	A'	3213	3074	23.04
5	A'	3203	3064	14.66
6	A'	1647	1576	96.40
7	A'	1608	1539	80.42
8	A'	1534	1468	17.34
9	A'	1466	1402	29.93
10	A'	1411	1350	16.18
11	A'	1346	1288	7.02
12	A'	1295	1239	59.89
13	A'	1264	1209	5.95
14	A'	1187	1136	151.49
15	A'	1110	1062	30.60
16	A'	1095	1048	0.90
17	A'	1001	957	9.65
18	A'	849	812	48.45
19	A'	696	666	0.41
20	A'	537	514	0.38
21	A'	394	377	12.68
22	A"	1047	1001	0.20
23	A"	1031	986	3.17
24	A"	900	861	7.88
25	A"	875	837	76.58
26	A"	783	749	0.32
27	A"	560	536	15.17
28	A"	433	414	131.49
29	A"	407	389	32.80
30	A"	239	228	0.82

Atom	x (Å)	y (Å)
N1	0.013	-1.880
C2	-1.134	-1.180
C3	-1.193	0.208
C4	0.000	0.930
C5	1.201	0.220
C6	1.157	-1.164
O7	0.069	2.300
H8	-2.053	-1.755
H9	-2.153	0.711
H10	2.137	0.759
H11	2.079	-1.731
H12	-0.838	2.693

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3437	2.4108	2.8100	2.4124	1.3489	4.1797	2.0695	3.3763	3.3874	2.0716	4.6513
C2	1.3437		1.3892	2.3959	2.7229	2.2909	3.6820	1.0833	2.1476	3.8027	3.2605	3.8845
C3	2.4108	1.3892		1.3946	2.3942	2.7209	2.4431	2.1426	1.0834	3.3749	3.8036	2.5104
C4	2.8100	2.3959	1.3946		1.3957	2.3927	1.3711	3.3797	2.1637	2.1435	3.3775	1.9520
C5	2.4124	2.7229	2.3942	1.3957		1.3848	2.3679	3.8061	3.3895	1.0799	2.1396	3.2058
C6	1.3489	2.2909	2.7209	2.3927	1.3848		3.6306	3.2631	3.8034	2.1590	1.0830	4.3428
O7	4.1797	3.6820	2.4431	1.3711	2.3679	3.6306		4.5760	2.7315	2.5780	4.5043	0.9892
H8	2.0695	1.0833	2.1426	3.3797	3.8061	3.2631	4.5760		2.4674	4.8858	4.1320	4.6105
H9	3.3763	2.1476	1.0834	2.1637	3.3895	3.8034	2.7315	2.4674		4.2895	4.8859	2.3784
H10	3.3874	3.8027	3.3749	2.1435	1.0799	2.1590	2.5780	4.8858	4.2895		2.4914	3.5482
H11	2.0716	3.2605	3.8036	3.3775	2.1396	1.0830	4.5043	4.1320	4.8859	2.4914		5.2998
H12	4.6513	3.8845	2.5104	1.9520	3.2058	4.3428	0.9892	4.6105	2.3784	3.5482	5.2998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	123.792	N1	C2	H8	116.595
N1	C6	C5	123.875	N1	C6	H11	116.404
C2	N1	C6	116.601	C2	C3	C4	118.780
C2	C3	H9	120.074	C3	C2	H8	119.613
C3	C4	C5	118.200	C3	C4	O7	124.095
C4	C3	H9	121.146	C4	C5	C6	118.753
C4	C5	H10	119.416	C4	O7	H12	110.541
C5	C4	O7	117.706	C5	C6	H11	119.722
C6	C5	H10	121.831

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

using model chemistry: B1B95/3-21G

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	-0.542
2	C	0.049
3	C	-0.293
4	C	0.321
5	C	-0.259
6	C	0.042
7	O	-0.603
8	H	0.234
9	H	0.207
10	H	0.234
11	H	0.236
12	H	0.372

	x	y	z	Total
	-1.546	2.486	0.000	2.927
CHELPG
AIM
ESP

	x	y	z
x	9.782	-0.337	0.000
y	-0.337	10.116	0.000
z	0.000	0.000	2.390

<r²>	179.676
(<r²>)^1/2	13.404

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

using model chemistry: B1B95/3-21G

States and conformations

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