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	hartrees
Energy at 0K	-419.765758
Energy at 298.15K	-419.772475
HF Energy	-418.423887
Nuclear repulsion energy	404.327526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3630	98.43
2	A'	3247	3085	2.19
3	A'	3239	3077	5.23
4	A'	3228	3067	10.73
5	A'	3218	3058	9.70
6	A'	3206	3047	0.13
7	A'	1827	1736	243.11
8	A'	1653	1571	7.79
9	A'	1634	1552	5.70
10	A'	1526	1450	5.46
11	A'	1480	1406	17.40
12	A'	1458	1385	1.64
13	A'	1400	1330	126.58
14	A'	1336	1269	5.45
15	A'	1228	1167	188.23
16	A'	1197	1138	35.60
17	A'	1183	1124	0.23
18	A'	1125	1069	67.97
19	A'	1097	1042	51.46
20	A'	1047	995	11.62
21	A'	1007	957	1.27
22	A'	777	739	15.44
23	A'	637	605	48.69
24	A'	621	590	0.08
25	A'	498	473	5.30
26	A'	384	365	4.69
27	A'	219	208	1.14
28	A"	918	872	0.06
29	A"	906	861	0.02
30	A"	886	841	0.70
31	A"	840	798	0.06
32	A"	775	736	1.06
33	A"	711	675	137.34
34	A"	567	539	71.13
35	A"	415	394	3.74
36	A"	391	371	2.51
37	A"	382	363	2.71
38	A"	153	145	1.11
39	A"	52	50	0.54

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.278	-0.353
C3	1.413	-1.742
C4	0.276	-2.559
C5	-0.999	-1.981
C6	-1.143	-0.591
C7	-0.089	1.710
O8	0.863	2.459
O9	-1.369	2.155
H10	2.146	0.299
H11	2.403	-2.190
H12	0.382	-3.640
H13	-1.882	-2.613
H14	-2.126	-0.135
H15	-1.295	3.119

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4020	2.4198	2.7948	2.4189	1.4024	1.4907	2.3975	2.3684	2.1473	3.4045	3.8811	3.4033	2.1563	3.1731
C2	1.4020		1.3957	2.4230	2.7991	2.4327	2.4753	2.8427	3.6469	1.0853	2.1534	3.4070	3.8854	3.4119	4.3219
C3	2.4198	1.3957		1.4000	2.4233	2.8028	3.7650	4.2372	4.7882	2.1691	1.0862	2.1597	3.4078	3.8871	5.5646
C4	2.7948	2.4230	1.4000		1.3993	2.4257	4.2847	5.0522	4.9925	3.4156	2.1587	1.0864	2.1580	3.4124	5.8912
C5	2.4189	2.7991	2.4233	1.3993		1.3973	3.8016	4.8144	4.1523	3.8842	3.4077	2.1585	1.0863	2.1629	5.1085
C6	1.4024	2.4327	2.8028	2.4257	1.3973		2.5310	3.6503	2.7552	3.4068	3.8890	3.4089	2.1534	1.0844	3.7131
C7	1.4907	2.4753	3.7650	4.2847	3.8016	2.5310		1.2111	1.3552	2.6430	4.6280	5.3710	4.6807	2.7491	1.8545
O8	2.3975	2.8427	4.2372	5.0522	4.8144	3.6503	1.2111		2.2527	2.5122	4.8972	6.1181	5.7675	3.9581	2.2566
O9	2.3684	3.6469	4.7882	4.9925	4.1523	2.7552	1.3552	2.2527		3.9748	5.7535	6.0537	4.7959	2.4120	0.9670
H10	2.1473	1.0853	2.1691	3.4156	3.8842	3.4068	2.6430	2.5122	3.9748		2.5022	4.3162	4.9705	4.2944	4.4488
H11	3.4045	2.1534	1.0862	2.1587	3.4077	3.8890	4.6280	4.8972	5.7535	2.5022		2.4872	4.3052	4.9733	6.4696
H12	3.8811	3.4070	2.1597	1.0864	2.1585	3.4089	5.3710	6.1181	6.0537	4.3162	2.4872		2.4855	4.3100	6.9640
H13	3.4033	3.8854	3.4078	2.1580	1.0863	2.1534	4.6807	5.7675	4.7959	4.9705	4.3052	2.4855		2.4904	5.7625
H14	2.1563	3.4119	3.8871	3.4124	2.1629	1.0844	2.7491	3.9581	2.4120	4.2944	4.9733	4.3100	2.4904		3.3587
H15	3.1731	4.3219	5.5646	5.8912	5.1085	3.7131	1.8545	2.2566	0.9670	4.4488	6.4696	6.9640	5.7625	3.3587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.753	C1	C2	H10	118.828
C1	C6	C5	119.535	C1	C6	H14	119.702
C1	C7	O8	124.774	C1	C7	O9	112.569
C2	C1	C6	120.328	C2	C1	C7	117.647
C2	C3	C4	120.157	C2	C3	H11	119.856
C3	C2	H10	121.418	C3	C4	C5	119.919
C3	C4	H12	120.067	C4	C3	H11	119.987
C4	C5	C6	120.307	C4	C5	H13	119.977
C5	C4	H12	120.014	C5	C6	H14	120.763
C6	C1	C7	122.025	C6	C5	H13	119.716
C7	O9	H15	104.757	O8	C7	O9	122.657

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

using model chemistry: MP2/6-311G**

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 C6H5COOH (benzoic acid)

using model chemistry: MP2/6-311G**

States and conformations

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