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	hartrees
Energy at 0K	-323.366979
Energy at 298.15K	-323.373636
HF Energy	-322.967415
Nuclear repulsion energy	274.661992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3669	67.15
2	A'	3227	3096	3.21
3	A'	3194	3064	12.36
4	A'	3180	3051	19.86
5	A'	3173	3044	15.73
6	A'	1648	1581	88.62
7	A'	1632	1566	129.46
8	A'	1535	1472	34.95
9	A'	1463	1404	21.72
10	A'	1389	1333	21.55
11	A'	1330	1276	12.93
12	A'	1316	1262	64.69
13	A'	1242	1192	16.43
14	A'	1196	1148	125.91
15	A'	1104	1059	4.96
16	A'	1079	1035	0.03
17	A'	1009	968	14.90
18	A'	849	815	44.80
19	A'	680	652	0.10
20	A'	529	507	0.32
21	A'	408	391	10.09
22	A"	1006	965	0.05
23	A"	975	936	0.10
24	A"	860	825	11.02
25	A"	831	797	41.07
26	A"	752	721	0.00
27	A"	544	522	18.64
28	A"	404	388	47.71
29	A"	394	378	57.15
30	A"	229	220	0.62

Atom	x (Å)	y (Å)
N1	0.021	-1.873
C2	-1.119	-1.178
C3	-1.190	0.209
C4	0.000	0.930
C5	1.202	0.229
C6	1.151	-1.156
O7	0.051	2.286
H8	-2.032	-1.759
H9	-2.148	0.710
H10	2.141	0.761
H11	2.072	-1.724
H12	-0.847	2.635

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3344	2.4083	2.8036	2.4112	1.3383	4.1598	2.0562	3.3732	3.3812	2.0569	4.5907
C2	1.3344		1.3890	2.3871	2.7138	2.2693	3.6568	1.0826	2.1510	3.7925	3.2370	3.8229
C3	2.4083	1.3890		1.3915	2.3917	2.7093	2.4198	2.1407	1.0818	3.3759	3.7915	2.4501
C4	2.8036	2.3871	1.3915		1.3916	2.3827	1.3570	3.3710	2.1597	2.1474	3.3673	1.9032
C5	2.4112	2.7138	2.3917	1.3916		1.3860	2.3577	3.7963	3.3846	1.0791	2.1380	3.1600
C6	1.3383	2.2693	2.7093	2.3827	1.3860		3.6141	3.2396	3.7903	2.1575	1.0824	4.2850
O7	4.1598	3.6568	2.4198	1.3570	2.3577	3.6141		4.5503	2.7058	2.5876	4.4910	0.9627
H8	2.0562	1.0826	2.1407	3.3710	3.7963	3.2396	4.5503		2.4718	4.8748	4.1046	4.5510
H9	3.3732	2.1510	1.0818	2.1597	3.3846	3.7903	2.7058	2.4718		4.2894	4.8721	2.3236
H10	3.3812	3.7925	3.3759	2.1474	1.0791	2.1575	2.5876	4.8748	4.2894		2.4857	3.5266
H11	2.0569	3.2370	3.7915	3.3673	2.1380	1.0824	4.4910	4.1046	4.8721	2.4857		5.2459
H12	4.5907	3.8229	2.4501	1.9032	3.1600	4.2850	0.9627	4.5510	2.3236	3.5266	5.2459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.315	N1	C2	H8	116.187
N1	C6	C5	124.515	N1	C6	H11	115.964
C2	N1	C6	116.223	C2	C3	C4	118.299
C2	C3	H9	120.539	C3	C2	H8	119.497
C3	C4	C5	118.493	C3	C4	O7	123.375
C4	C3	H9	121.162	C4	C5	C6	118.155
C4	C5	H10	120.192	C4	O7	H12	109.074
C5	C4	O7	118.132	C5	C6	H11	119.521
C6	C5	H10	121.652

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.202
2	C	-0.075
3	C	-0.201
4	C	0.222
5	C	-0.151
6	C	-0.066
7	O	-0.304
8	H	0.140
9	H	0.122
10	H	0.151
11	H	0.140
12	H	0.224

	x	y	z
x	11.180	-0.233	0.000
y	-0.233	11.664	0.000
z	0.000	0.000	5.069

<r²>	178.651
(<r²>)^1/2	13.366

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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