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	hartrees
Energy at 0K	-307.590315
Energy at 298.15K	-307.597111
HF Energy	-307.590315
Nuclear repulsion energy	271.734763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3691	60.53
2	A'	3197	3094	5.20
3	A'	3191	3087	14.94
4	A'	3178	3074	15.25
5	A'	3169	3066	0.13
6	A'	3151	3049	12.99
7	A'	1646	1592	33.94
8	A'	1636	1583	50.88
9	A'	1532	1482	52.15
10	A'	1505	1456	22.23
11	A'	1375	1330	23.29
12	A'	1348	1304	6.74
13	A'	1279	1237	88.21
14	A'	1192	1153	36.85
15	A'	1191	1152	90.17
16	A'	1176	1138	28.95
17	A'	1095	1059	12.99
18	A'	1046	1012	4.35
19	A'	1019	986	3.22
20	A'	830	803	21.12
21	A'	633	612	0.32
22	A'	537	519	2.15
23	A'	406	393	9.45
24	A"	1002	969	0.23
25	A"	980	948	0.02
26	A"	906	877	6.19
27	A"	833	805	0.00
28	A"	774	749	54.17
29	A"	704	681	29.41
30	A"	516	500	13.13
31	A"	423	409	0.45
32	A"	354	343	96.28
33	A"	230	222	0.85

Atom	x (Å)	y (Å)
C1	0.000	0.936
C2	-1.200	0.230
C3	-1.183	-1.160
C4	0.021	-1.850
C5	1.215	-1.136
C6	1.212	0.251
O7	0.049	2.303
H8	-0.846	2.661
H9	-2.142	0.765
H10	-2.120	-1.700
H11	0.031	-2.931
H12	2.160	-1.663
H13	2.133	0.816

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3919	2.4063	2.7861	2.4020	1.3925	1.3685	1.9213	2.1490	3.3828	3.8667	3.3793	2.1368
C2	1.3919		1.3899	2.4125	2.7751	2.4124	2.4200	2.4563	1.0838	2.1387	3.3924	3.8567	3.3845
C3	2.4063	1.3899		1.3886	2.3990	2.7801	3.6755	3.8353	2.1506	1.0816	2.1476	3.3811	3.8608
C4	2.7861	2.4125	1.3886		1.3916	2.4153	4.1538	4.5937	3.3946	2.1465	1.0806	2.1469	3.4019
C5	2.4020	2.7751	2.3990	1.3916		1.3869	3.6320	4.3203	3.8588	3.3829	2.1506	1.0816	2.1574
C6	1.3925	2.4124	2.7801	2.4153	1.3869		2.3596	3.1692	3.3940	3.8616	3.3940	2.1357	1.0808
O7	1.3685	2.4200	3.6755	4.1538	3.6320	2.3596		0.9629	2.6767	4.5533	5.2343	4.4936	2.5609
H8	1.9213	2.4563	3.8353	4.5937	4.3203	3.1692	0.9629		2.2965	4.5437	5.6601	5.2660	3.5038
H9	2.1490	1.0838	2.1506	3.3946	3.8588	3.3940	2.6767	2.2965		2.4660	4.2879	4.9404	4.2760
H10	3.3828	2.1387	1.0816	2.1465	3.3829	3.8616	4.5533	4.5437	2.4660		2.4780	4.2802	4.9423
H11	3.8667	3.3924	2.1476	1.0806	2.1506	3.3940	5.2343	5.6601	4.2879	2.4780		2.4779	4.2968
H12	3.3793	3.8567	3.3811	2.1469	1.0816	2.1357	4.4936	5.2660	4.9404	4.2802	2.4779		2.4797
H13	2.1368	3.3845	3.8608	3.4019	2.1574	1.0808	2.5609	3.5038	4.2760	4.9423	4.2968	2.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.771	C1	C2	H9	119.957
C1	C6	C5	119.588	C1	C6	H13	118.987
C1	O7	H8	109.762	C2	C1	C6	120.087
C2	C1	O7	122.484	C2	C3	C4	120.514
C2	C3	H10	119.325	C3	C2	H9	120.273
C3	C4	C5	119.283	C3	C4	H11	120.346
C4	C3	H10	120.161	C4	C5	C6	120.757
C4	C5	H12	119.949	C5	C4	H11	120.371
C5	C6	H13	121.425	C6	C1	O7	117.429
C6	C5	H12	119.294

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: B3LYP/aug-cc-pVTZ

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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All results from a given calculation for C6H5OH (phenol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)