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	hartrees
Energy at 0K	-420.647284
Energy at 298.15K	-420.654422
HF Energy	-420.647284
Nuclear repulsion energy	405.657662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3571	108.35
2	A'	3251	3079	3.53
3	A'	3249	3077	7.50
4	A'	3234	3063	3.38
5	A'	3227	3056	8.34
6	A'	3212	3042	1.97
7	A'	1891	1790	332.03
8	A'	1708	1618	17.47
9	A'	1685	1596	3.42
10	A'	1561	1478	4.99
11	A'	1514	1434	21.28
12	A'	1424	1349	161.26
13	A'	1372	1299	3.44
14	A'	1349	1278	5.45
15	A'	1245	1179	210.05
16	A'	1206	1142	60.21
17	A'	1191	1128	0.37
18	A'	1155	1094	46.11
19	A'	1116	1057	22.73
20	A'	1069	1013	7.04
21	A'	1023	969	1.14
22	A'	792	750	15.82
23	A'	647	612	53.95
24	A'	629	596	0.03
25	A'	502	475	5.59
26	A'	387	367	5.61
27	A'	218	206	1.25
28	A"	1031	976	0.04
29	A"	1010	956	0.53
30	A"	970	918	1.07
31	A"	880	833	0.00
32	A"	828	784	0.06
33	A"	737	698	148.50
34	A"	709	672	5.36
35	A"	623	590	65.61
36	A"	437	414	6.65
37	A"	415	393	0.95
38	A"	161	153	0.58
39	A"	71	67	1.01

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.286	-0.317
C3	1.450	-1.696
C4	0.334	-2.529
C5	-0.949	-1.987
C6	-1.121	-0.608
C7	-0.130	1.690
O8	0.802	2.467
O9	-1.422	2.090
H10	2.137	0.355
H11	2.449	-2.121
H12	0.464	-3.607
H13	-1.817	-2.638
H14	-2.112	-0.169
H15	-1.368	3.057

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3950	2.4064	2.7742	2.4064	1.3960	1.4713	2.3815	2.3455	2.1408	3.3905	3.8597	3.3906	2.1486	3.1456
C2	1.3950		1.3882	2.4084	2.7896	2.4238	2.4565	2.8261	3.6229	1.0848	2.1459	3.3909	3.8745	3.4009	4.2926
C3	2.4064	1.3882		1.3938	2.4174	2.7918	3.7366	4.2130	4.7519	2.1626	1.0849	2.1510	3.4006	3.8757	5.5256
C4	2.7742	2.4084	1.3938		1.3931	2.4100	4.2451	5.0185	4.9416	3.4019	2.1542	1.0855	2.1533	3.3987	5.8401
C5	2.4064	2.7896	2.4174	1.3931		1.3894	3.7668	4.7855	4.1035	3.8741	3.4007	2.1504	1.0849	2.1573	5.0613
C6	1.3960	2.4238	2.7918	2.4100	1.3894		2.5022	3.6263	2.7142	3.3969	3.8767	3.3923	2.1463	1.0839	3.6734
C7	1.4713	2.4565	3.7366	4.2451	3.7668	2.5022		1.2134	1.3523	2.6311	4.6014	5.3305	4.6452	2.7176	1.8439
O8	2.3815	2.8261	4.2130	5.0185	4.7855	3.6263	1.2134		2.2558	2.4986	4.8744	6.0836	5.7375	3.9295	2.2480
O9	2.3455	3.6229	4.7519	4.9416	4.1035	2.7142	1.3523	2.2558		3.9593	5.7193	6.0010	4.7441	2.3620	0.9693
H10	2.1408	1.0848	2.1626	3.4019	3.8741	3.3969	2.6311	2.4986	3.9593		2.4953	4.3009	4.9590	4.2812	4.4252
H11	3.3905	2.1459	1.0849	2.1542	3.4007	3.8767	4.6014	4.8744	5.7193	2.4953		2.4796	4.2969	4.9606	6.4323
H12	3.8597	3.3909	2.1510	1.0855	2.1504	3.3923	5.3305	6.0836	6.0010	4.3009	2.4796		2.4784	4.2959	6.9116
H13	3.3906	3.8745	3.4006	2.1533	1.0849	2.1463	4.6452	5.7375	4.7441	4.9590	4.2969	2.4784		2.4862	5.7131
H14	2.1486	3.4009	3.8757	3.3987	2.1573	1.0839	2.7176	3.9295	2.3620	4.2812	4.9606	4.2959	2.4862		3.3117
H15	3.1456	4.2926	5.5256	5.8401	5.0613	3.6734	1.8439	2.2480	0.9693	4.4252	6.4323	6.9116	5.7131	3.3117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.675	C1	C2	H10	118.842
C1	C6	C5	119.516	C1	C6	H14	119.550
C1	C7	O8	124.733	C1	C7	O9	112.266
C2	C1	C6	120.546	C2	C1	C7	117.939
C2	C3	C4	119.927	C2	C3	H11	119.879
C3	C2	H10	121.483	C3	C4	C5	120.317
C3	C4	H12	119.844	C4	C3	H11	120.195
C4	C5	C6	120.020	C4	C5	H13	120.162
C5	C4	H12	119.840	C5	C6	H14	120.935
C6	C1	C7	121.515	C6	C5	H13	119.818
C7	O9	H15	103.937	O8	C7	O9	123.000

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: M06-2X/6-31G*

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	0.000
2	C	-0.169
3	C	-0.173
4	C	-0.150
5	C	-0.172
6	C	-0.170
7	C	0.585
8	O	-0.483
9	O	-0.619
10	H	0.201
11	H	0.173
12	H	0.172
13	H	0.172
14	H	0.196
15	H	0.437

	x	y	z	Total
	-1.182	-1.406	0.000	1.837
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)