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	hartrees
Energy at 0K	-323.418199
Energy at 298.15K	-323.424862
HF Energy	-323.418199
Nuclear repulsion energy	274.445078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3726	73.70
2	A'	3258	3103	2.56
3	A'	3226	3073	11.43
4	A'	3207	3055	17.92
5	A'	3198	3047	17.87
6	A'	1685	1605	127.02
7	A'	1671	1592	136.81
8	A'	1558	1484	50.58
9	A'	1481	1411	24.18
10	A'	1389	1323	22.94
11	A'	1340	1276	86.10
12	A'	1335	1271	10.18
13	A'	1256	1196	21.37
14	A'	1197	1140	121.04
15	A'	1124	1071	3.60
16	A'	1092	1041	2.22
17	A'	1022	974	11.66
18	A'	861	821	40.76
19	A'	685	652	0.14
20	A'	533	508	0.19
21	A'	417	397	11.66
22	A"	1018	970	0.04
23	A"	984	937	0.02
24	A"	861	820	13.21
25	A"	831	791	48.31
26	A"	749	714	0.07
27	A"	546	520	23.32
28	A"	403	384	4.12
29	A"	379	361	121.36
30	A"	228	217	0.44

Atom	x (Å)	y (Å)
N1	0.020	-1.873
C2	-1.120	-1.178
C3	-1.193	0.211
C4	0.000	0.930
C5	1.204	0.229
C6	1.151	-1.158
O7	0.052	2.285
H8	-2.035	-1.764
H9	-2.158	0.711
H10	2.148	0.762
H11	2.074	-1.732
H12	-0.839	2.650

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3346	2.4113	2.8035	2.4129	1.3387	4.1588	2.0576	3.3790	3.3870	2.0589	4.6041
C2	1.3346		1.3910	2.3872	2.7165	2.2708	3.6566	1.0868	2.1553	3.7999	3.2410	3.8387
C3	2.4113	1.3910		1.3931	2.3972	2.7144	2.4197	2.1469	1.0865	3.3860	3.8008	2.4649
C4	2.8035	2.3872	1.3931		1.3933	2.3841	1.3563	3.3764	2.1690	2.1544	3.3743	1.9136
C5	2.4129	2.7165	2.3972	1.3933		1.3877	2.3570	3.8031	3.3962	1.0838	2.1449	3.1677
C6	1.3387	2.2708	2.7144	2.3841	1.3877		3.6142	3.2433	3.7999	2.1628	1.0866	4.2963
O7	4.1588	3.6566	2.4197	1.3563	2.3570	3.6142		4.5558	2.7139	2.5908	4.4970	0.9627
H8	2.0576	1.0868	2.1469	3.3764	3.8031	3.2433	4.5558		2.4777	4.8863	4.1089	4.5735
H9	3.3790	2.1553	1.0865	2.1690	3.3962	3.7999	2.7139	2.4777		4.3059	4.8858	2.3457
H10	3.3870	3.7999	3.3860	2.1544	1.0838	2.1628	2.5908	4.8863	4.3059		2.4945	3.5333
H11	2.0589	3.2410	3.8008	3.3743	2.1449	1.0866	4.4970	4.1089	4.8858	2.4945		5.2614
H12	4.6041	3.8387	2.4649	1.9136	3.1677	4.2963	0.9627	4.5735	2.3457	3.5333	5.2614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.411	N1	C2	H8	115.995
N1	C6	C5	124.498	N1	C6	H11	115.805
C2	N1	C6	116.304	C2	C3	C4	118.057
C2	C3	H9	120.410	C3	C2	H8	119.594
C3	C4	C5	118.702	C3	C4	O7	123.297
C4	C3	H9	121.533	C4	C5	C6	118.028
C4	C5	H10	120.340	C4	O7	H12	110.051
C5	C4	O7	118.001	C5	C6	H11	119.697
C6	C5	H10	121.632

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.184
2	C	-0.356
3	C	0.361
4	C	-0.435
5	C	0.479
6	C	-0.334
7	O	-0.524
8	H	0.153
9	H	0.146
10	H	0.173
11	H	0.154
12	H	0.365

	x	y	z	Total
	-1.456	2.395	0.000	2.803
CHELPG
AIM
ESP

	x	y	z
x	11.149	-0.186	0.000
y	-0.186	11.935	0.000
z	0.000	0.000	5.676

<r²>	178.963
(<r²>)^1/2	13.378

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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