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	hartrees
Energy at 0K	-307.359084
Energy at 298.15K	-307.365785
Nuclear repulsion energy	271.613168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3706	61.03
2	A'	3235	3095	4.43
3	A'	3229	3089	16.67
4	A'	3214	3075	17.36
5	A'	3206	3067	0.15
6	A'	3185	3047	14.91
7	A'	1677	1604	48.66
8	A'	1666	1594	47.05
9	A'	1540	1473	70.83
10	A'	1508	1442	20.95
11	A'	1391	1331	13.39
12	A'	1355	1296	17.38
13	A'	1303	1247	95.34
14	A'	1191	1139	45.82
15	A'	1188	1137	82.89
16	A'	1175	1124	20.06
17	A'	1099	1051	15.20
18	A'	1052	1006	6.42
19	A'	1007	963	0.26
20	A'	833	797	20.02
21	A'	620	593	0.46
22	A'	527	504	1.18
23	A'	401	384	11.12
24	A"	989	946	0.09
25	A"	969	927	0.04
26	A"	892	853	6.06
27	A"	826	790	0.00
28	A"	760	727	76.62
29	A"	686	656	18.42
30	A"	512	490	14.77
31	A"	416	398	0.71
32	A"	346	331	115.58
33	A"	229	219	1.09

Atom	x (Å)	y (Å)
C1	0.000	0.938
C2	-1.202	0.233
C3	-1.186	-1.160
C4	0.021	-1.852
C5	1.216	-1.136
C6	1.214	0.253
O7	0.051	2.300
H8	-0.843	2.659
H9	-2.147	0.769
H10	-2.126	-1.701
H11	0.030	-2.936
H12	2.164	-1.664
H13	2.137	0.821

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3938	2.4092	2.7900	2.4045	1.3938	1.3632	1.9161	2.1540	3.3884	3.8739	3.3846	2.1400
C2	1.3938		1.3922	2.4167	2.7791	2.4161	2.4176	2.4527	1.0869	2.1427	3.3996	3.8640	3.3905
C3	2.4092	1.3922		1.3907	2.4021	2.7842	3.6739	3.8336	2.1551	1.0849	2.1524	3.3875	3.8678
C4	2.7900	2.4167	1.3907		1.3938	2.4196	4.1522	4.5926	3.4015	2.1515	1.0840	2.1518	3.4093
C5	2.4045	2.7791	2.4021	1.3938		1.3891	3.6287	4.3176	3.8660	3.3895	2.1557	1.0849	2.1628
C6	1.3938	2.4161	2.7842	2.4196	1.3891		2.3546	3.1651	3.4007	3.8690	3.4015	2.1398	1.0838
O7	1.3632	2.4176	3.6739	4.1522	3.6287	2.3546		0.9628	2.6789	4.5547	5.2361	4.4926	2.5572
H8	1.9161	2.4527	3.8336	4.5926	4.3176	3.1651	0.9628		2.2963	4.5445	5.6623	5.2660	3.5007
H9	2.1540	1.0869	2.1551	3.4015	3.8660	3.4007	2.6789	2.2963		2.4700	4.2973	4.9509	4.2845
H10	3.3884	2.1427	1.0849	2.1515	3.3895	3.8690	4.5547	4.5445	2.4700		2.4842	4.2899	4.9526
H11	3.8739	3.3996	2.1524	1.0840	2.1557	3.4015	5.2361	5.6623	4.2973	2.4842		2.4844	4.3074
H12	3.3846	3.8640	3.3875	2.1518	1.0849	2.1398	4.4926	5.2660	4.9509	4.2899	2.4844		2.4855
H13	2.1400	3.3905	3.8678	3.4093	2.1628	1.0838	2.5572	3.5007	4.2845	4.9526	4.3074	2.4855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.712	C1	C2	H9	120.022
C1	C6	C5	119.545	C1	C6	H13	118.948
C1	O7	H8	109.734	C2	C1	C6	120.164
C2	C1	O7	122.534	C2	C3	C4	120.552
C2	C3	H10	119.248	C3	C2	H9	120.266
C3	C4	C5	119.233	C3	C4	H11	120.354
C4	C3	H10	120.199	C4	C5	C6	120.794
C4	C5	H12	119.965	C5	C4	H11	120.413
C5	C6	H13	121.507	C6	C1	O7	117.302
C6	C5	H12	119.241

All results from a given calculation for C₆H₅OH (phenol)

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	C	-0.277
2	C	0.145
3	C	-0.309
4	C	-0.113
5	C	-0.245
6	C	0.250
7	O	-0.520
8	H	0.354
9	H	0.125
10	H	0.146
11	H	0.143
12	H	0.147
13	H	0.153

	x	y	z	Total
	-1.388	-0.084	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	11.911	-0.195	0.000
y	-0.195	13.172	0.000
z	0.000	0.000	6.164

<r²>	185.887
(<r²>)^1/2	13.634

All results from a given calculation for C6H5OH (phenol)

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

States and conformations

All results from a given calculation for C₆H₅OH (phenol)