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	hartrees
Energy at 0K	-415.990399
Energy at 298.15K	-415.998171
Nuclear repulsion energy	407.977645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3511	109.37
2	A'	3417	3084	1.05
3	A'	3398	3067	4.43
4	A'	3383	3053	12.83
5	A'	3372	3044	11.91
6	A'	3357	3030	0.88
7	A'	1942	1753	331.94
8	A'	1779	1606	17.52
9	A'	1754	1583	6.41
10	A'	1669	1506	5.67
11	A'	1624	1466	23.45
12	A'	1505	1358	148.23
13	A'	1497	1351	2.72
14	A'	1367	1234	2.93
15	A'	1328	1198	2.96
16	A'	1289	1164	179.69
17	A'	1260	1138	9.19
18	A'	1206	1088	80.18
19	A'	1172	1058	151.05
20	A'	1142	1031	4.78
21	A'	1104	996	5.89
22	A'	838	756	7.07
23	A'	711	641	0.59
24	A'	696	628	68.75
25	A'	542	489	5.55
26	A'	420	379	10.30
27	A'	237	214	1.23
28	A"	1204	1087	0.00
29	A"	1179	1064	0.01
30	A"	1132	1022	2.02
31	A"	1004	906	0.00
32	A"	940	848	0.07
33	A"	821	741	223.93
34	A"	798	720	1.15
35	A"	612	553	134.60
36	A"	488	441	23.94
37	A"	477	431	2.60
38	A"	184	166	1.37
39	A"	100	90	0.80

Atom	x (Å)	y (Å)
C1	0.000	0.215
C2	1.279	-0.316
C3	1.454	-1.686
C4	0.347	-2.520
C5	-0.931	-1.986
C6	-1.108	-0.615
C7	-0.132	1.682
O8	0.783	2.467
O9	-1.425	2.090
H10	2.116	0.351
H11	2.441	-2.101
H12	0.481	-3.583
H13	-1.784	-2.635
H14	-2.086	-0.185
H15	-1.494	3.055

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3851	2.3931	2.7568	2.3902	1.3844	1.4724	2.3846	2.3550	2.1203	3.3653	3.8288	3.3624	2.1243	3.2092
C2	1.3851		1.3804	2.3923	2.7701	2.4053	2.4459	2.8276	3.6196	1.0707	2.1299	3.3631	3.8415	3.3678	4.3656
C3	2.3931	1.3804		1.3858	2.4039	2.7760	3.7219	4.2069	4.7480	2.1420	1.0713	2.1326	3.3739	3.8449	5.5828
C4	2.7568	2.3923	1.3858		1.3851	2.3964	4.2285	5.0062	4.9388	3.3723	2.1355	1.0720	2.1339	3.3721	5.8713
C5	2.3902	2.7701	2.4039	1.3851		1.3822	3.7540	4.7723	4.1064	3.8405	3.3744	2.1318	1.0714	2.1396	5.0730
C6	1.3844	2.4053	2.7760	2.3964	1.3822		2.4956	3.6165	2.7243	3.3654	3.8473	3.3663	2.1299	1.0690	3.6911
C7	1.4724	2.4459	3.7219	4.2285	3.7540	2.4956		1.2061	1.3558	2.6119	4.5749	5.3005	4.6220	2.7027	1.9346
O8	2.3846	2.8276	4.2069	5.0062	4.7723	3.6165	1.2061		2.2396	2.5008	4.8602	6.0584	5.7119	3.9077	2.3518
O9	2.3550	3.6196	4.7480	4.9388	4.1064	2.7243	1.3558	2.2396		3.9445	5.7020	5.9852	4.7392	2.3699	0.9675
H10	2.1203	1.0707	2.1420	3.3723	3.8405	3.3654	2.6119	2.5008	3.9445		2.4741	4.2610	4.9119	4.2363	4.5103
H11	3.3653	2.1299	1.0713	2.1355	3.3744	3.8473	4.5749	4.8602	5.7020	2.4741		2.4577	4.2585	4.9162	6.4866
H12	3.8288	3.3631	2.1326	1.0720	2.1318	3.3663	5.3005	6.0584	5.9852	4.2610	2.4577		2.4550	4.2588	6.9263
H13	3.3624	3.8415	3.3739	2.1339	1.0714	2.1299	4.6220	5.7119	4.7392	4.9119	4.2585	2.4550		2.4685	5.6980
H14	2.1243	3.3678	3.8449	3.3721	2.1396	1.0690	2.7027	3.9077	2.3699	4.2363	4.9162	4.2588	2.4685		3.2943
H15	3.2092	4.3656	5.5828	5.8713	5.0730	3.6911	1.9346	2.3518	0.9675	4.5103	6.4866	6.9263	5.6980	3.2943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.840	C1	C2	H10	118.847
C1	C6	C5	119.532	C1	C6	H14	119.407
C1	C7	O8	125.521	C1	C7	O9	112.687
C2	C1	C6	120.571	C2	C1	C7	117.702
C2	C3	C4	119.728	C2	C3	H11	120.095
C3	C2	H10	121.314	C3	C4	C5	120.346
C3	C4	H12	119.837	C4	C3	H11	120.177
C4	C5	C6	119.984	C4	C5	H13	120.071
C5	C4	H12	119.818	C5	C6	H14	121.061
C6	C1	C7	121.727	C6	C5	H13	119.944
C7	O9	H15	111.665	O8	C7	O9	121.792

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

using model chemistry: HF/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
1	C	-0.260
2	C	-0.178
3	C	-0.244
4	C	-0.220
5	C	-0.243
6	C	-0.189
7	C	0.953
8	O	-0.623
9	O	-0.731
10	H	0.285
11	H	0.249
12	H	0.251
13	H	0.248
14	H	0.285
15	H	0.418

	x	y	z	Total
	-1.201	-1.602	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	11.114	-0.099	0.000
y	-0.099	13.336	0.000
z	0.000	0.000	2.719

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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