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	hartrees
Energy at 0K	-413.590421
Energy at 298.15K	-413.596628
HF Energy	-412.964862
Nuclear repulsion energy	393.235483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3685	41.56
2	A'	3443	3443	0.52
3	A'	3437	3437	1.99
4	A'	3431	3431	1.12
5	A'	3424	3424	0.36
6	A'	3417	3417	0.08
7	A'	1826	1826	26.79
8	A'	1727	1727	1.21
9	A'	1705	1705	1.20
10	A'	1619	1619	1.00
11	A'	1565	1565	8.42
12	A'	1525	1525	23.14
13	A'	1410	1410	5.42
14	A'	1310	1310	80.74
15	A'	1257	1257	0.28
16	A'	1241	1241	4.25
17	A'	1159	1159	13.95
18	A'	1128	1128	32.48
19	A'	1113	1113	3.41
20	A'	1085	1085	3.09
21	A'	1050	1050	0.36
22	A'	777	777	4.29
23	A'	646	646	0.01
24	A'	596	596	33.14
25	A'	472	472	1.77
26	A'	355	355	5.11
27	A'	177	177	0.13
28	A"	1038	1038	0.02
29	A"	1025	1025	0.00
30	A"	968	968	0.56
31	A"	901	901	0.00
32	A"	796	796	5.54
33	A"	724	724	5.95
34	A"	635	635	18.36
35	A"	547	547	54.06
36	A"	424	424	2.18
37	A"	415	415	0.17
38	A"	158	158	0.18
39	A"	49	49	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.216
C2	1.342	-0.268
C3	1.598	-1.665
C4	0.514	-2.587
C5	-0.826	-2.108
C6	-1.085	-0.710
C7	-0.243	1.741
O8	0.648	2.634
O9	-1.641	2.066
H10	2.177	0.460
H11	2.642	-2.036
H12	0.713	-3.676
H13	-1.670	-2.825
H14	-2.125	-0.332
H15	-1.601	3.095

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4266	2.4682	2.8492	2.4661	1.4261	1.5447	2.5037	2.4731	2.1910	3.4712	3.9566	3.4690	2.1949	3.2947
C2	1.4266		1.4205	2.4623	2.8436	2.4669	2.5592	2.9838	3.7874	1.1081	2.1945	3.4659	3.9511	3.4682	4.4692
C3	2.4682	1.4205		1.4231	2.4642	2.8480	3.8721	4.4029	4.9409	2.2029	1.1075	2.1974	3.4679	3.9552	5.7355
C4	2.8492	2.4623	1.4231		1.4226	2.4653	4.3935	5.2225	5.1276	3.4715	2.1979	1.1075	2.1968	3.4714	6.0627
C5	2.4661	2.8436	2.4642	1.4226		1.4217	3.8929	4.9658	4.2531	3.9515	3.4682	2.1969	1.1075	2.2009	5.2605
C6	1.4261	2.4669	2.8480	2.4653	1.4217		2.5917	3.7664	2.8315	3.4657	3.9554	3.4683	2.1942	1.1073	3.8400
C7	1.5447	2.5592	3.8721	4.3935	3.8929	2.5917		1.2616	1.4347	2.7384	4.7529	5.5010	4.7837	2.8001	1.9178
O8	2.5037	2.9838	4.4029	5.2225	4.9658	3.7664	1.2616		2.3580	2.6577	5.0779	6.3105	5.9307	4.0607	2.2962
O9	2.4731	3.7874	4.9409	5.1276	4.2531	2.8315	1.4347	2.3580		4.1418	5.9302	6.2060	4.8912	2.4467	1.0295
H10	2.1910	1.1081	2.2029	3.4715	3.9515	3.4657	2.7384	2.6577	4.1418		2.5394	4.3881	5.0591	4.3751	4.6064
H11	3.4712	2.1945	1.1075	2.1979	3.4682	3.9554	4.7529	5.0779	5.9302	2.5394		2.5318	4.3833	5.0627	6.6583
H12	3.9566	3.4659	2.1974	1.1075	2.1969	3.4683	5.5010	6.3105	6.2060	4.3881	2.5318		2.5304	4.3864	7.1558
H13	3.4690	3.9511	3.4679	2.1968	1.1075	2.1942	4.7837	5.9307	4.8912	5.0591	4.3833	2.5304		2.5342	5.9203
H14	2.1949	3.4682	3.9552	3.4714	2.2009	1.1073	2.8001	4.0607	2.4467	4.3751	5.0627	4.3864	2.5342		3.4668
H15	3.2947	4.4692	5.7355	6.0627	5.2605	3.8400	1.9178	2.2962	1.0295	4.6064	6.6583	7.1558	5.9203	3.4668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.202	C1	C2	H10	119.096
C1	C6	C5	119.980	C1	C6	H14	119.549
C1	C7	O8	125.998	C1	C7	O9	112.158
C2	C1	C6	119.708	C2	C1	C7	118.871
C2	C3	C4	119.975	C2	C3	H11	119.963
C3	C2	H10	120.703	C3	C4	C5	119.973
C3	C4	H12	120.012	C4	C3	H11	120.062
C4	C5	C6	120.163	C4	C5	H13	120.001
C5	C4	H12	120.014	C5	C6	H14	120.471
C6	C1	C7	121.421	C6	C5	H13	119.836
C7	O9	H15	100.920	O8	C7	O9	121.844

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

using model chemistry: QCISD/STO-3G

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: QCISD/STO-3G

States and conformations

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