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	hartrees
Energy at 0K	-304.494914
Energy at 298.15K	-304.501620
HF Energy	-303.854707
Nuclear repulsion energy	268.304507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3376	21.55
2	A'	3230	3083	3.14
3	A'	3219	3073	13.39
4	A'	3204	3058	14.78
5	A'	3194	3049	0.12
6	A'	3175	3030	9.29
7	A'	1625	1551	22.00
8	A'	1598	1525	25.94
9	A'	1547	1477	17.43
10	A'	1512	1444	29.46
11	A'	1416	1352	26.83
12	A'	1346	1285	7.52
13	A'	1294	1235	19.55
14	A'	1243	1186	5.74
15	A'	1237	1180	1.40
16	A'	1185	1131	192.60
17	A'	1097	1047	22.93
18	A'	1050	1002	0.08
19	A'	1025	978	8.82
20	A'	818	781	23.06
21	A'	655	625	0.19
22	A'	545	520	1.83
23	A'	394	376	11.77
24	A"	929	886	0.00
25	A"	920	879	0.48
26	A"	863	823	5.46
27	A"	825	787	0.00
28	A"	745	711	109.84
29	A"	673	642	3.68
30	A"	512	489	9.37
31	A"	426	407	0.04
32	A"	338	323	158.87
33	A"	235	224	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.944
C2	1.213	0.235
C3	1.207	-1.172
C4	-0.008	-1.875
C5	-1.222	-1.159
C6	-1.219	0.242
O7	-0.081	2.346
H8	0.837	2.723
H9	2.161	0.771
H10	2.151	-1.711
H11	-0.012	-2.961
H12	-2.169	-1.693
H13	-2.142	0.813

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4048	2.4355	2.8192	2.4325	1.4072	1.4047	1.9664	2.1677	3.4163	3.9054	3.4140	2.1462
C2	1.4048		1.4068	2.4383	2.8060	2.4322	2.4759	2.5165	1.0889	2.1599	3.4234	3.8926	3.4044
C3	2.4355	1.4068		1.4040	2.4288	2.8076	3.7461	3.9125	2.1644	1.0868	2.1655	3.4156	3.8927
C4	2.8192	2.4383	1.4040		1.4092	2.4388	4.2222	4.6757	3.4217	2.1650	1.0861	2.1683	3.4322
C5	2.4325	2.8060	2.4288	1.4092		1.4009	3.6868	4.3948	3.8949	3.4173	2.1704	1.0867	2.1763
C6	1.4072	2.4322	2.8076	2.4388	1.4009		2.3931	3.2229	3.4213	3.8944	3.4228	2.1547	1.0853
O7	1.4047	2.4759	3.7461	4.2222	3.6868	2.3931		0.9919	2.7395	4.6299	5.3082	4.5469	2.5694
H8	1.9664	2.5165	3.9125	4.6757	4.3948	3.2229	0.9919		2.3589	4.6245	5.7479	5.3418	3.5390
H9	2.1677	1.0889	2.1644	3.4217	3.8949	3.4213	2.7395	2.3589		2.4817	4.3191	4.9815	4.3031
H10	3.4163	2.1599	1.0868	2.1650	3.4173	3.8944	4.6299	4.6245	2.4817		2.4986	4.3194	4.9794
H11	3.9054	3.4234	2.1655	1.0861	2.1704	3.4228	5.3082	5.7479	4.3191	2.4986		2.5021	4.3337
H12	3.4140	3.8926	3.4156	2.1683	1.0867	2.1547	4.5469	5.3418	4.9815	4.3194	2.5021		2.5056
H13	2.1462	3.4044	3.8927	3.4322	2.1763	1.0853	2.5694	3.5390	4.3031	4.9794	4.3337	2.5056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.050	C1	C2	H9	120.216
C1	C6	C5	120.054	C1	C6	H13	118.297
C1	O7	H8	109.054	C2	C1	C6	119.757
C2	C1	O7	123.589	C2	C3	C4	120.328
C2	C3	H10	119.476	C3	C2	H9	119.734
C3	C4	C5	119.389	C3	C4	H11	120.296
C4	C3	H10	120.196	C4	C5	C6	120.422
C4	C5	H12	120.078	C5	C4	H11	120.315
C5	C6	H13	121.649	C6	C1	O7	116.654
C6	C5	H12	119.500

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: MP2/3-21G

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	ESP
1	C	0.287	0.477
2	C	-0.235	-0.381
3	C	-0.197	-0.091
4	C	-0.203	-0.227
5	C	-0.198	-0.079
6	C	-0.203	-0.334
7	O	-0.610	-0.604
8	H	0.358	0.423
9	H	0.188	0.175
10	H	0.199	0.149
11	H	0.196	0.157
12	H	0.200	0.140
13	H	0.216	0.195

	x	y	z	Total

CHELPG
AIM
ESP	1.491	-0.118	0.000	1.496

<r²>	190.335
(<r²>)^1/2	13.796

All results from a given calculation for C6H5OH (phenol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅OH (phenol)