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	hartrees
Energy at 0K	-53.324913
Energy at 298.15K	-53.331618
Nuclear repulsion energy	136.762162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3616	39.57
2	A'	3247	3109	7.77
3	A'	3234	3096	29.14
4	A'	3212	3076	35.02
5	A'	3196	3060	2.06
6	A'	3181	3046	10.76
7	A'	1681	1609	32.05
8	A'	1663	1592	42.23
9	A'	1527	1462	57.39
10	A'	1492	1429	24.13
11	A'	1423	1363	8.94
12	A'	1352	1295	13.63
13	A'	1276	1222	34.82
14	A'	1189	1139	3.81
15	A'	1180	1130	6.29
16	A'	1164	1115	201.80
17	A'	1093	1047	26.40
18	A'	1043	999	12.66
19	A'	990	948	0.34
20	A'	808	774	24.83
21	A'	605	579	0.54
22	A'	510	488	1.15
23	A'	383	367	14.81
24	A"	1044	1000	0.21
25	A"	1023	980	0.01
26	A"	946	906	6.54
27	A"	873	836	0.02
28	A"	798	764	123.28
29	A"	700	670	26.01
30	A"	515	493	24.32
31	A"	417	399	1.03
32	A"	350	335	161.22
33	A"	231	221	0.25

Atom	x (Å)	y (Å)
C1	0.000	0.947
C2	-1.232	0.239
C3	-1.214	-1.181
C4	0.016	-1.887
C5	1.239	-1.161
C6	1.239	0.255
O7	0.062	2.347
H8	-0.828	2.752
H9	-2.183	0.779
H10	-2.160	-1.727
H11	0.024	-2.979
H12	2.192	-1.696
H13	2.165	0.830

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4206	2.4496	2.8340	2.4452	1.4187	1.4017	1.9855	2.1891	3.4372	3.9254	3.4331	2.1682
C2	1.4206		1.4196	2.4651	2.8396	2.4703	2.4738	2.5452	1.0941	2.1738	3.4535	3.9320	3.4476
C3	2.4496	1.4196		1.4186	2.4529	2.8420	3.7517	3.9514	2.1866	1.0924	2.1826	3.4443	3.9318
C4	2.8340	2.4651	1.4186		1.4219	2.4664	4.2345	4.7150	3.4564	2.1824	1.0914	2.1837	3.4638
C5	2.4452	2.8396	2.4529	1.4219		1.4163	3.7004	4.4251	3.9337	3.4458	2.1862	1.0924	2.1957
C6	1.4187	2.4703	2.8420	2.4664	1.4163		2.4001	3.2407	3.4613	3.9343	3.4543	2.1711	1.0901
O7	1.4017	2.4738	3.7517	4.2345	3.7004	2.4001		0.9775	2.7382	4.6406	5.3258	4.5693	2.5930
H8	1.9855	2.5452	3.9514	4.7150	4.4251	3.2407	0.9775		2.3929	4.6725	5.7931	5.3754	3.5566
H9	2.1891	1.0941	2.1866	3.4564	3.9337	3.4613	2.7382	2.3929		2.5063	4.3579	5.0261	4.3480
H10	3.4372	2.1738	1.0924	2.1824	3.4458	3.9343	4.6406	4.6725	2.5063		2.5172	4.3519	5.0241
H11	3.9254	3.4535	2.1826	1.0914	2.1862	3.4543	5.3258	5.7931	4.3579	2.5172		2.5190	4.3689
H12	3.4331	3.9320	3.4443	2.1837	1.0924	2.1711	4.5693	5.3754	5.0261	4.3519	2.5190		2.5256
H13	2.1682	3.4476	3.9318	3.4638	2.1957	1.0901	2.5930	3.5566	4.3480	5.0241	4.3689	2.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.184	C1	C2	H9	120.484
C1	C6	C5	119.195	C1	C6	H13	119.006
C1	O7	H8	111.900	C2	C1	C6	120.921
C2	C1	O7	122.446	C2	C3	C4	120.576
C2	C3	H10	119.273	C3	C2	H9	120.333
C3	C4	C5	119.437	C3	C4	H11	120.251
C4	C3	H10	120.151	C4	C5	C6	120.688
C4	C5	H12	120.006	C5	C4	H11	120.313
C5	C6	H13	121.800	C6	C1	O7	116.633
C6	C5	H12	119.305

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B1B95/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	-0.201
2	C	-0.172
3	C	-0.291
4	C	-0.251
5	C	-0.305
6	C	-0.199
7	O	-0.306
8	H	0.356
9	H	0.261
10	H	0.268
11	H	0.273
12	H	0.268
13	H	0.297

	x	y	z	Total
	-1.653	-0.370	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	10.883	-0.278	0.000
y	-0.278	12.222	0.000
z	0.000	0.000	3.977

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5OH (phenol)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)