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	hartrees
Energy at 0K	-52.095958
Energy at 298.15K	-52.102941
Nuclear repulsion energy	138.553522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4164	3739	77.26
2	A'	3407	3059	12.83
3	A'	3397	3051	42.35
4	A'	3378	3034	42.66
5	A'	3363	3020	1.15
6	A'	3347	3006	16.85
7	A'	1807	1622	56.48
8	A'	1798	1614	67.48
9	A'	1651	1482	80.64
10	A'	1618	1453	31.56
11	A'	1468	1318	48.12
12	A'	1386	1245	137.56
13	A'	1376	1235	25.67
14	A'	1287	1156	92.25
15	A'	1268	1138	3.18
16	A'	1210	1087	21.78
17	A'	1167	1048	12.10
18	A'	1115	1002	7.76
19	A'	1061	952	0.37
20	A'	873	784	21.92
21	A'	653	587	0.43
22	A'	553	497	1.53
23	A'	430	386	11.86
24	A"	1110	997	0.39
25	A"	1098	986	0.00
26	A"	1004	901	8.90
27	A"	939	843	0.04
28	A"	853	766	121.57
29	A"	745	669	11.40
30	A"	557	500	13.99
31	A"	448	402	0.75
32	A"	293	263	134.49
33	A"	252	226	5.36

Atom	x (Å)	y (Å)
C1	0.000	0.947
C2	-1.215	0.240
C3	-1.196	-1.167
C4	0.019	-1.869
C5	1.228	-1.145
C6	1.227	0.257
O7	0.049	2.310
H8	-0.830	2.668
H9	-2.157	0.772
H10	-2.133	-1.707
H11	0.028	-2.948
H12	2.171	-1.672
H13	2.148	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4058	2.4294	2.8163	2.4255	1.4080	1.3639	1.9108	2.1641	3.4046	3.8959	3.4020	2.1513
C2	1.4058		1.4074	2.4433	2.8075	2.4422	2.4259	2.4585	1.0821	2.1520	3.4220	3.8883	3.4122
C3	2.4294	1.4074		1.4031	2.4236	2.8110	3.6939	3.8529	2.1645	1.0807	2.1611	3.4046	3.8899
C4	2.8163	2.4433	1.4031		1.4088	2.4455	4.1793	4.6159	3.4221	2.1578	1.0797	2.1609	3.4298
C5	2.4255	2.8075	2.4236	1.4088		1.4019	3.6503	4.3328	3.8897	3.4067	2.1664	1.0808	2.1699
C6	1.4080	2.4422	2.8110	2.4455	1.4019		2.3669	3.1697	3.4233	3.8917	3.4228	2.1476	1.0790
O7	1.3639	2.4259	3.6939	4.1793	3.6503	2.3669		0.9499	2.6896	4.5713	5.2588	4.5121	2.5732
H8	1.9108	2.4585	3.8529	4.6159	4.3328	3.1697	0.9499		2.3140	4.5645	5.6819	5.2769	3.5047
H9	2.1641	1.0821	2.1645	3.4221	3.8897	3.4233	2.6896	2.3140		2.4790	4.3148	4.9704	4.3049
H10	3.4046	2.1520	1.0807	2.1578	3.4067	3.8917	4.5713	4.5645	2.4790		2.4919	4.3037	4.9705
H11	3.8959	3.4220	2.1611	1.0797	2.1664	3.4228	5.2588	5.6819	4.3148	2.4919		2.4946	4.3242
H12	3.4020	3.8883	3.4046	2.1609	1.0808	2.1476	4.5121	5.2769	4.9704	4.3037	2.4946		2.4925
H13	2.1513	3.4122	3.8899	3.4298	2.1699	1.0790	2.5732	3.5047	4.3049	4.9705	4.3242	2.4925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.446	C1	C2	H9	120.325
C1	C6	C5	119.355	C1	C6	H13	119.184
C1	O7	H8	110.055	C2	C1	C6	120.441
C2	C1	O7	122.289	C2	C3	C4	120.766
C2	C3	H10	119.171	C3	C2	H9	120.229
C3	C4	C5	119.065	C3	C4	H11	120.465
C4	C3	H10	120.063	C4	C5	C6	120.926
C4	C5	H12	119.869	C5	C4	H11	120.471
C5	C6	H13	121.461	C6	C1	O7	117.269
C6	C5	H12	119.206

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/CEP-31G*

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	-0.001
2	C	-0.245
3	C	-0.309
4	C	-0.270
5	C	-0.312
6	C	-0.224
7	O	-0.454
8	H	0.442
9	H	0.264
10	H	0.268
11	H	0.276
12	H	0.268
13	H	0.296

	x	y	z	Total
	-1.472	-0.277	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	10.805	-0.204	0.000
y	-0.204	11.606	0.000
z	0.000	0.000	4.458

<r²>	151.103
(<r²>)^1/2	12.292

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)