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	hartrees
Energy at 0K	-323.412931
Energy at 298.15K	-323.419646
Nuclear repulsion energy	276.188066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3641	84.41
2	A'	3248	3107	1.54
3	A'	3240	3100	11.33
4	A'	3214	3075	8.14
5	A'	3195	3056	15.05
6	A'	1678	1605	99.43
7	A'	1657	1585	105.01
8	A'	1524	1458	160.10
9	A'	1499	1434	30.78
10	A'	1379	1319	47.17
11	A'	1344	1285	15.55
12	A'	1342	1284	40.84
13	A'	1200	1148	150.10
14	A'	1164	1113	27.64
15	A'	1111	1063	24.77
16	A'	1070	1024	3.28
17	A'	1009	965	6.36
18	A'	868	831	12.59
19	A'	631	604	2.42
20	A'	563	539	0.44
21	A'	416	398	18.01
22	A"	1001	958	0.01
23	A"	977	935	0.65
24	A"	879	841	1.52
25	A"	792	758	64.10
26	A"	750	717	5.53
27	A"	559	534	34.08
28	A"	496	475	97.45
29	A"	418	400	0.36
30	A"	214	205	0.98

Atom	x (Å)	y (Å)
N1	-1.179	0.297
C2	0.000	0.901
C3	1.227	0.230
C4	1.193	-1.153
C5	-0.037	-1.814
C6	-1.188	-1.041
O7	0.001	2.249
H8	2.152	0.792
H9	2.120	-1.717
H10	-0.099	-2.895
H11	-2.170	-1.506
H12	-0.928	2.522

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3244	2.4062	2.7798	2.3994	1.3377	2.2812	3.3668	3.8646	3.3693	2.0568	2.2395
C2	1.3244		1.3981	2.3754	2.7148	2.2764	1.3485	2.1542	3.3683	3.7970	3.2401	1.8680
C3	2.4062	1.3981		1.3835	2.4028	2.7287	2.3624	1.0825	2.1417	3.3944	3.8142	3.1457
C4	2.7798	2.3754	1.3835		1.3963	2.3837	3.6054	2.1689	1.0849	2.1686	3.3814	4.2433
C5	2.3994	2.7148	2.4028	1.3963		1.3862	4.0633	3.4033	2.1596	1.0830	2.1550	4.4264
C6	1.3377	2.2764	2.7287	2.3837	1.3862		3.4985	3.8097	3.3765	2.1502	1.0862	3.5726
O7	2.2812	1.3485	2.3624	3.6054	4.0633	3.4985		2.5977	4.4966	5.1453	4.3371	0.9678
H8	3.3668	2.1542	1.0825	2.1689	3.4033	3.8097	2.5977		2.5090	4.3198	4.8944	3.5318
H9	3.8646	3.3683	2.1417	1.0849	2.1596	3.3765	4.4966	2.5090		2.5127	4.2954	5.2207
H10	3.3693	3.7970	3.3944	2.1686	1.0830	2.1502	5.1453	4.3198	2.5127		2.4940	5.4801
H11	2.0568	3.2401	3.8142	3.3814	2.1550	1.0862	4.3371	4.8944	4.2954	2.4940		4.2148
H12	2.2395	1.8680	3.1457	4.2433	4.4264	3.5726	0.9678	3.5318	5.2207	5.4801	4.2148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.187	N1	C2	O7	117.172
N1	C6	C5	123.476	N1	C6	H11	115.718
C2	N1	C6	117.540	C2	C3	C4	117.284
C2	C3	H8	120.016	C2	O7	H12	106.336
C3	C2	O7	118.641	C3	C4	C5	119.624
C3	C4	H9	119.886	C4	C3	H8	122.699
C4	C5	C6	117.888	C4	C5	H10	121.504
C5	C4	H9	120.491	C5	C6	H11	120.806
C6	C5	H10	120.608

All results from a given calculation for C₅H₅NO (2-Pyridinol)

using model chemistry: B1B95/6-31+G**

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	-0.265
2	C	0.043
3	C	0.254
4	C	-0.327
5	C	0.053
6	C	-0.272
7	O	-0.471
8	H	0.162
9	H	0.156
10	H	0.152
11	H	0.145
12	H	0.369

	x	y	z	Total
	0.479	-1.331	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	10.921	0.005	0.000
y	0.005	12.581	0.000
z	0.000	0.000	5.647

<r²>	176.019
(<r²>)^1/2	13.267

All results from a given calculation for C5H5NO (2-Pyridinol)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₅NO (2-Pyridinol)