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	hartrees
Energy at 0K	-420.393873
Energy at 298.15K	-420.400916
HF Energy	-419.982243
Nuclear repulsion energy	404.444269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3520	83.95
2	A'	3256	3091	2.84
3	A'	3251	3086	5.12
4	A'	3236	3072	18.06
5	A'	3227	3063	13.30
6	A'	3215	3052	0.37
7	A'	1817	1725	273.80
8	A'	1673	1588	14.92
9	A'	1652	1568	5.00
10	A'	1552	1473	2.51
11	A'	1506	1430	17.48
12	A'	1407	1336	122.40
13	A'	1392	1321	4.84
14	A'	1364	1294	4.11
15	A'	1235	1172	130.33
16	A'	1215	1153	114.90
17	A'	1206	1145	0.79
18	A'	1134	1076	42.35
19	A'	1111	1054	71.12
20	A'	1059	1006	12.06
21	A'	1024	972	0.86
22	A'	782	742	9.84
23	A'	638	605	52.43
24	A'	633	601	0.56
25	A'	499	474	5.66
26	A'	386	367	5.79
27	A'	218	207	1.31
28	A"	973	923	0.05
29	A"	966	917	0.17
30	A"	941	893	1.30
31	A"	865	821	0.07
32	A"	805	764	0.04
33	A"	728	691	147.14
34	A"	675	641	3.81
35	A"	615	584	56.44
36	A"	431	409	6.25
37	A"	411	390	0.44
38	A"	159	151	0.54
39	A"	66	63	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.228
C2	1.283	-0.333
C3	1.433	-1.716
C4	0.306	-2.542
C5	-0.974	-1.983
C6	-1.132	-0.598
C7	-0.111	1.695
O8	0.840	2.467
O9	-1.407	2.112
H10	2.142	0.328
H11	2.427	-2.151
H12	0.425	-3.620
H13	-1.848	-2.625
H14	-2.119	-0.154
H15	-1.331	3.081

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4002	2.4156	2.7865	2.4158	1.4016	1.4715	2.3910	2.3515	2.1447	3.3988	3.8717	3.3993	2.1531	3.1481
C2	1.4002		1.3918	2.4154	2.7959	2.4295	2.4607	2.8340	3.6350	1.0837	2.1485	3.3977	3.8806	3.4067	4.2995
C3	2.4156	1.3918		1.3973	2.4222	2.7984	3.7448	4.2247	4.7672	2.1633	1.0847	2.1545	3.4052	3.8809	5.5368
C4	2.7865	2.4154	1.3973		1.3967	2.4173	4.2574	5.0366	4.9591	3.4065	2.1569	1.0852	2.1558	3.4032	5.8560
C5	2.4158	2.7959	2.4222	1.3967		1.3932	3.7780	4.8049	4.1179	3.8794	3.4054	2.1539	1.0847	2.1577	5.0761
C6	1.4016	2.4295	2.7984	2.4173	1.3932		2.5109	3.6447	2.7247	3.4027	3.8831	3.3993	2.1493	1.0826	3.6847
C7	1.4715	2.4607	3.7448	4.2574	3.7780	2.5109		1.2244	1.3616	2.6357	4.6083	5.3426	4.6566	2.7300	1.8464
O8	2.3910	2.8340	4.2247	5.0366	4.8049	3.6447	1.2244		2.2749	2.5041	4.8827	6.1009	5.7577	3.9527	2.2566
O9	2.3515	3.6350	4.7672	4.9591	4.1179	2.7247	1.3616	2.2749		3.9727	5.7339	6.0182	4.7578	2.3755	0.9715
H10	2.1447	1.0837	2.1633	3.4065	3.8794	3.4027	2.6357	2.5041	3.9727		2.4950	4.3052	4.9641	4.2885	4.4323
H11	3.3988	2.1485	1.0847	2.1569	3.4054	3.8831	4.6083	4.8827	5.7339	2.4950		2.4833	4.3016	4.9656	6.4419
H12	3.8717	3.3977	2.1545	1.0852	2.1539	3.3993	5.3426	6.1009	6.0182	4.3052	2.4833		2.4817	4.2998	6.9274
H13	3.3993	3.8806	3.4052	2.1558	1.0847	2.1493	4.6566	5.7577	4.7578	4.9641	4.3016	2.4817		2.4859	5.7292
H14	2.1531	3.4067	3.8809	3.4032	2.1577	1.0826	2.7300	3.9527	2.3755	4.2885	4.9656	4.2998	2.4859		3.3293
H15	3.1481	4.2995	5.5368	5.8560	5.0761	3.6847	1.8464	2.2566	0.9715	4.4323	6.4419	6.9274	5.7292	3.3293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.812	C1	C2	H10	118.861
C1	C6	C5	119.629	C1	C6	H14	119.614
C1	C7	O8	124.727	C1	C7	O9	112.147
C2	C1	C6	120.259	C2	C1	C7	117.918
C2	C3	C4	119.997	C2	C3	H11	119.839
C3	C2	H10	121.328	C3	C4	C5	120.208
C3	C4	H12	119.902	C4	C3	H11	120.163
C4	C5	C6	120.096	C4	C5	H13	120.107
C5	C4	H12	119.890	C5	C6	H14	120.757
C6	C1	C7	121.824	C6	C5	H13	119.798
C7	O9	H15	103.365	O8	C7	O9	123.126

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

using model chemistry: B2PLYP/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	-0.022
2	C	-0.162
3	C	-0.170
4	C	-0.144
5	C	-0.169
6	C	-0.165
7	C	0.653
8	O	-0.525
9	O	-0.648
10	H	0.203
11	H	0.171
12	H	0.171
13	H	0.170
14	H	0.198
15	H	0.438

	x	y	z
x	12.430	-0.241	0.000
y	-0.241	15.477	0.000
z	0.000	0.000	4.058

<r²>	329.691
(<r²>)^1/2	18.157

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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