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	hartrees
Energy at 0K	-420.696326
Energy at 298.15K	-420.703465
Nuclear repulsion energy	404.673712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3617	95.73
2	A'	3232	3119	2.26
3	A'	3226	3113	4.51
4	A'	3213	3100	11.81
5	A'	3202	3090	10.06
6	A'	3190	3078	0.24
7	A'	1830	1766	306.35
8	A'	1669	1610	17.70
9	A'	1648	1591	4.52
10	A'	1524	1471	5.49
11	A'	1480	1428	19.49
12	A'	1397	1348	125.10
13	A'	1391	1342	25.94
14	A'	1320	1274	5.68
15	A'	1216	1173	166.02
16	A'	1181	1139	73.10
17	A'	1172	1131	0.68
18	A'	1130	1090	54.55
19	A'	1095	1057	31.83
20	A'	1050	1013	10.70
21	A'	1015	980	1.15
22	A'	779	752	12.36
23	A'	636	614	51.85
24	A'	624	602	0.04
25	A'	498	480	5.34
26	A'	383	370	5.41
27	A'	212	204	1.44
28	A"	1020	984	0.01
29	A"	1002	967	0.07
30	A"	965	932	0.61
31	A"	868	838	0.05
32	A"	832	803	0.53
33	A"	732	707	113.20
34	A"	708	684	8.32
35	A"	608	586	58.66
36	A"	436	420	8.68
37	A"	414	399	0.43
38	A"	158	153	0.79
39	A"	76	73	1.03

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.271	-0.366
C3	1.397	-1.752
C4	0.253	-2.556
C5	-1.015	-1.972
C6	-1.145	-0.584
C7	-0.076	1.707
O8	0.883	2.448
O9	-1.344	2.172
H10	2.145	0.286
H11	2.388	-2.210
H12	0.352	-3.644
H13	-1.907	-2.602
H14	-2.131	-0.119
H15	-1.260	3.141

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4006	2.4188	2.7902	2.4178	1.4010	1.4859	2.3943	2.3680	2.1462	3.4090	3.8828	3.4081	2.1587	3.1787
C2	1.4006		1.3919	2.4147	2.7935	2.4260	2.4718	2.8409	3.6444	1.0912	2.1561	3.4044	3.8857	3.4113	4.3248
C3	2.4188	1.3919		1.3973	2.4216	2.7975	3.7593	4.2319	4.7868	2.1721	1.0921	2.1611	3.4112	3.8878	5.5679
C4	2.7902	2.4147	1.3973		1.3966	2.4176	4.2754	5.0437	4.9907	3.4146	2.1625	1.0926	2.1612	3.4098	5.8946
C5	2.4178	2.7935	2.4216	1.3966		1.3937	3.7964	4.8102	4.1568	3.8843	3.4115	2.1600	1.0922	2.1631	5.1186
C6	1.4010	2.4260	2.7975	2.4176	1.3937		2.5282	3.6481	2.7633	3.4039	3.8896	3.4067	2.1567	1.0903	3.7269
C7	1.4859	2.4718	3.7593	4.2754	3.7964	2.5282		1.2120	1.3513	2.6363	4.6273	5.3679	4.6815	2.7493	1.8599
O8	2.3943	2.8409	4.2319	5.0437	4.8102	3.6481	1.2120		2.2443	2.5033	4.8956	6.1155	5.7695	3.9594	2.2519
O9	2.3680	3.6444	4.7868	4.9907	4.1568	2.7633	1.3513	2.2443		3.9665	5.7563	6.0585	4.8068	2.4224	0.9727
H10	2.1462	1.0912	2.1721	3.4146	3.8843	3.4039	2.6363	2.5033	3.9665		2.5085	4.3205	4.9765	4.2960	4.4433
H11	3.4090	2.1561	1.0921	2.1625	3.4115	3.8896	4.6273	4.8956	5.7563	2.5085		2.4904	4.3131	4.9799	6.4763
H12	3.8828	3.4044	2.1611	1.0926	2.1600	3.4067	5.3679	6.1155	6.0585	4.3205	2.4904		2.4880	4.3121	6.9739
H13	3.4081	3.8857	3.4112	2.1612	1.0922	2.1567	4.6815	5.7695	4.8068	4.9765	4.3131	2.4880		2.4929	5.7791
H14	2.1587	3.4113	3.8878	3.4098	2.1631	1.0903	2.7493	3.9594	2.4224	4.2960	4.9799	4.3121	2.4929		3.3745
H15	3.1787	4.3248	5.5679	5.8946	5.1186	3.7269	1.8599	2.2519	0.9727	4.4433	6.4763	6.9739	5.7791	3.3745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.036	C1	C2	H10	118.408
C1	C6	C5	119.798	C1	C6	H14	119.588
C1	C7	O8	124.803	C1	C7	O9	113.068
C2	C1	C6	119.984	C2	C1	C7	117.780
C2	C3	C4	119.930	C2	C3	H11	119.966
C3	C2	H10	121.556	C3	C4	C5	120.158
C3	C4	H12	119.941	C4	C3	H11	120.104
C4	C5	C6	120.094	C4	C5	H13	120.037
C5	C4	H12	119.902	C5	C6	H14	120.615
C6	C1	C7	122.236	C6	C5	H13	119.869
C7	O9	H15	105.155	O8	C7	O9	122.130

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.113
2	C	0.044
3	C	0.008
4	C	0.011
5	C	0.006
6	C	0.029
7	C	0.231
8	O	-0.251
9	O	-0.178
10	H	0.013
11	H	0.012
12	H	0.010
13	H	0.011
14	H	0.009
15	H	0.159

	x	y	z	Total
	-1.230	-1.351	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	12.942	-0.268	0.000
y	-0.268	16.092	0.000
z	0.000	0.000	4.581

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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