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	hartrees
Energy at 0K	-53.487517
Energy at 298.15K	-53.494139
Nuclear repulsion energy	138.024341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3670	35.97
2	A'	3186	3088	10.64
3	A'	3178	3081	35.40
4	A'	3163	3066	31.52
5	A'	3154	3058	0.06
6	A'	3134	3038	22.87
7	A'	1630	1580	30.29
8	A'	1619	1569	54.43
9	A'	1514	1468	46.34
10	A'	1488	1442	35.21
11	A'	1357	1316	43.89
12	A'	1331	1290	5.27
13	A'	1264	1226	83.79
14	A'	1192	1155	137.80
15	A'	1177	1141	6.35
16	A'	1161	1126	9.34
17	A'	1079	1046	12.25
18	A'	1027	995	4.02
19	A'	996	965	2.97
20	A'	813	788	19.20
21	A'	620	601	0.38
22	A'	524	508	1.59
23	A'	398	386	10.60
24	A"	974	944	0.14
25	A"	946	917	0.12
26	A"	882	855	5.03
27	A"	823	798	0.06
28	A"	757	734	83.77
29	A"	683	662	12.47
30	A"	511	496	15.22
31	A"	417	404	0.74
32	A"	320	310	114.97
33	A"	229	222	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.945
C2	-1.215	0.235
C3	-1.198	-1.171
C4	0.020	-1.870
C5	1.229	-1.148
C6	1.227	0.254
O7	0.053	2.327
H8	-0.854	2.673
H9	-2.165	0.773
H10	-2.142	-1.715
H11	0.029	-2.959
H12	2.180	-1.679
H13	2.154	0.824

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4075	2.4313	2.8149	2.4268	1.4079	1.3836	1.9276	2.1721	3.4149	3.9034	3.4111	2.1573
C2	1.4075		1.4062	2.4409	2.8084	2.4425	2.4467	2.4646	1.0916	2.1589	3.4276	3.8978	3.4206
C3	2.4313	1.4062		1.4044	2.4267	2.8128	3.7152	3.8594	2.1715	1.0894	2.1683	3.4159	3.9008
C4	2.8149	2.4409	1.4044		1.4078	2.4433	4.1975	4.6263	3.4296	2.1674	1.0885	2.1684	3.4370
C5	2.4268	2.8084	2.4267	1.4078		1.4024	3.6688	4.3516	3.9000	3.4178	2.1717	1.0894	2.1786
C6	1.4079	2.4425	2.8128	2.4433	1.4024		2.3823	3.1904	3.4317	3.9022	3.4289	2.1554	1.0882
O7	1.3836	2.4467	3.7152	4.1975	3.6688	2.3823		0.9702	2.7085	4.5996	5.2859	4.5359	2.5833
H8	1.9276	2.4646	3.8594	4.6263	4.3516	3.1904	0.9702		2.3087	4.5732	5.7003	5.3049	3.5304
H9	2.1721	1.0916	2.1715	3.4296	3.9000	3.4317	2.7085	2.3087		2.4882	4.3291	4.9894	4.3196
H10	3.4149	2.1589	1.0894	2.1674	3.4178	3.9022	4.5996	4.5732	2.4882		2.5020	4.3219	4.9901
H11	3.9034	3.4276	2.1683	1.0885	2.1717	3.4289	5.2859	5.7003	4.3291	2.5020		2.5026	4.3386
H12	3.4111	3.8978	3.4159	2.1684	1.0894	2.1554	4.5359	5.3049	4.9894	4.3219	2.5026		2.5032
H13	2.1573	3.4206	3.9008	3.4370	2.1786	1.0882	2.5833	3.5304	4.3196	4.9901	4.3386	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.564	C1	C2	H9	120.189
C1	C6	C5	119.435	C1	C6	H13	119.054
C1	O7	H8	108.683	C2	C1	C6	120.355
C2	C1	O7	122.471	C2	C3	C4	120.569
C2	C3	H10	119.243	C3	C2	H9	120.247
C3	C4	C5	119.292	C3	C4	H11	120.340
C4	C3	H10	120.187	C4	C5	C6	120.785
C4	C5	H12	119.986	C5	C4	H11	120.368
C5	C6	H13	121.511	C6	C1	O7	117.174
C6	C5	H12	119.229

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/CEP-121G*

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	0.327
2	C	-0.375
3	C	-0.157
4	C	-0.254
5	C	-0.152
6	C	-0.343
7	O	-0.455
8	H	0.415
9	H	0.185
10	H	0.201
11	H	0.200
12	H	0.201
13	H	0.209

	x	y	z	Total
	-1.395	-0.087	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	11.897	-0.250	-0.001
y	-0.250	13.058	0.000
z	-0.001	0.000	4.968

<r²>	151.835
(<r²>)^1/2	12.322

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)