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	hartrees
Energy at 0K	-305.483659
Energy at 298.15K	-305.490767
Nuclear repulsion energy	271.025096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4082	3675	77.75
2	A'	3429	3087	7.43
3	A'	3416	3076	33.65
4	A'	3399	3060	36.21
5	A'	3386	3049	1.09
6	A'	3369	3034	15.10
7	A'	1801	1622	52.16
8	A'	1784	1606	40.45
9	A'	1660	1494	60.34
10	A'	1621	1460	20.20
11	A'	1497	1348	18.67
12	A'	1388	1250	7.93
13	A'	1368	1232	74.03
14	A'	1306	1176	19.33
15	A'	1289	1160	51.77
16	A'	1245	1121	136.00
17	A'	1177	1060	29.26
18	A'	1124	1012	7.06
19	A'	1090	981	6.87
20	A'	877	789	27.36
21	A'	688	620	0.45
22	A'	575	518	2.96
23	A'	425	383	15.68
24	A"	1147	1033	1.60
25	A"	1122	1010	0.02
26	A"	1038	935	14.29
27	A"	958	862	0.01
28	A"	874	787	125.68
29	A"	784	706	38.21
30	A"	569	513	18.16
31	A"	467	421	0.43
32	A"	295	266	192.11
33	A"	256	231	13.89

Atom	x (Å)	y (Å)
C1	0.000	0.929
C2	-1.207	0.234
C3	-1.193	-1.163
C4	0.014	-1.858
C5	1.216	-1.144
C6	1.215	0.248
O7	0.059	2.312
H8	-0.785	2.752
H9	-2.140	0.765
H10	-2.122	-1.698
H11	0.022	-2.930
H12	2.151	-1.670
H13	2.126	0.811

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3927	2.4082	2.7873	2.4037	1.3932	1.3837	1.9845	2.1467	3.3775	3.8591	3.3739	2.1288
C2	1.3927		1.3967	2.4222	2.7876	2.4219	2.4330	2.5532	1.0742	2.1381	3.3939	3.8601	3.3819
C3	2.4082	1.3967		1.3931	2.4095	2.7907	3.6931	3.9359	2.1481	1.0725	2.1444	3.3824	3.8612
C4	2.7873	2.4222	1.3931		1.3983	2.4240	4.1699	4.6787	3.3946	2.1423	1.0719	2.1451	3.4033
C5	2.4037	2.7876	2.4095	1.3983		1.3916	3.6442	4.3798	3.8618	3.3843	2.1487	1.0725	2.1561
C6	1.3932	2.4219	2.7907	2.4240	1.3916		2.3656	3.2047	3.3952	3.8632	3.3942	2.1340	1.0707
O7	1.3837	2.4330	3.6931	4.1699	3.6442	2.3656		0.9518	2.6889	4.5649	5.2417	4.4978	2.5537
H8	1.9845	2.5532	3.9359	4.6787	4.3798	3.2047	0.9518		2.4054	4.6470	5.7388	5.3078	3.4980
H9	2.1467	1.0742	2.1481	3.3946	3.8618	3.3952	2.6889	2.4054		2.4636	4.2811	4.9343	4.2663
H10	3.3775	2.1381	1.0725	2.1423	3.3843	3.8632	4.5649	4.6470	2.4636		2.4724	4.2733	4.9336
H11	3.8591	3.3939	2.1444	1.0719	2.1487	3.3942	5.2417	5.7388	4.2811	2.4724		2.4741	4.2920
H12	3.3739	3.8601	3.3824	2.1451	1.0725	2.1340	4.4978	5.3078	4.9343	4.2733	2.4741		2.4814
H13	2.1288	3.3819	3.8612	3.4033	2.1561	1.0707	2.5537	3.4980	4.2663	4.9336	4.2920	2.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.384	C1	C2	H9	120.414
C1	C6	C5	119.344	C1	C6	H13	118.958
C1	O7	H8	115.101	C2	C1	C6	120.763
C2	C1	O7	122.403	C2	C3	C4	120.506
C2	C3	H10	119.400	C3	C2	H9	120.201
C3	C4	C5	119.351	C3	C4	H11	120.344
C4	C3	H10	120.094	C4	C5	C6	120.651
C4	C5	H12	119.918	C5	C4	H11	120.305
C5	C6	H13	121.698	C6	C1	O7	116.834
C6	C5	H12	119.431

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/SDD

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	C	0.426
2	C	-0.382
3	C	-0.166
4	C	-0.258
5	C	-0.163
6	C	-0.330
7	O	-0.633
8	H	0.403
9	H	0.212
10	H	0.211
11	H	0.219
12	H	0.215
13	H	0.247

	x	y	z	Total
	-1.716	-0.613	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	10.342	-0.242	0.000
y	-0.242	11.154	0.000
z	0.000	0.000	3.901

<r²>	187.434
(<r²>)^1/2	13.691

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₅OH (phenol)