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	hartrees
Energy at 0K	-419.016182
Energy at 298.15K	-419.022911
HF Energy	-418.143353
Nuclear repulsion energy	399.027595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3426	57.37
2	A'	3229	3068	3.89
3	A'	3215	3054	15.52
4	A'	3205	3045	15.51
5	A'	3193	3033	11.94
6	A'	3181	3022	0.17
7	A'	1709	1623	166.25
8	A'	1640	1558	7.03
9	A'	1614	1534	11.56
10	A'	1538	1461	6.39
11	A'	1496	1422	14.23
12	A'	1391	1321	2.98
13	A'	1384	1315	95.60
14	A'	1378	1310	2.56
15	A'	1243	1181	2.57
16	A'	1231	1170	0.12
17	A'	1210	1150	141.11
18	A'	1122	1066	6.19
19	A'	1065	1012	77.13
20	A'	1046	993	163.94
21	A'	1019	969	11.66
22	A'	769	730	1.95
23	A'	642	610	1.10
24	A'	629	598	43.99
25	A'	494	469	6.89
26	A'	384	365	8.49
27	A'	219	208	0.80
28	A"	875	832	0.19
29	A"	871	828	0.19
30	A"	862	819	1.41
31	A"	823	782	0.07
32	A"	743	706	22.32
33	A"	684	650	150.13
34	A"	612	581	121.03
35	A"	489	464	0.01
36	A"	406	386	6.64
37	A"	392	372	1.00
38	A"	155	147	0.80
39	A"	46	44	0.37

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.309	-0.315
C3	1.492	-1.711
C4	0.373	-2.574
C5	-0.931	-2.033
C6	-1.125	-0.636
C7	-0.148	1.706
O8	0.790	2.537
O9	-1.486	2.121
H10	2.163	0.364
H11	2.501	-2.125
H12	0.517	-3.655
H13	-1.796	-2.697
H14	-2.128	-0.214
H15	-1.515	3.105

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4154	2.4428	2.8214	2.4404	1.4153	1.4899	2.4447	2.4107	2.1675	3.4307	3.9121	3.4283	2.1725	3.2558
C2	1.4154		1.4083	2.4452	2.8236	2.4551	2.4907	2.8980	3.7077	1.0904	2.1676	3.4329	3.9143	3.4389	4.4349
C3	2.4428	1.4083		1.4129	2.4451	2.8291	3.7897	4.3051	4.8534	2.1804	1.0906	2.1750	3.4335	3.9178	5.6777
C4	2.8214	2.4452	1.4129		1.4126	2.4490	4.3108	5.1271	5.0495	3.4396	2.1746	1.0907	2.1734	3.4389	5.9843
C5	2.4404	2.8236	2.4451	1.4126		1.4097	3.8195	4.8827	4.1905	3.9139	3.4340	2.1746	1.0907	2.1772	5.1707
C6	1.4153	2.4551	2.8291	2.4490	1.4097		2.5375	3.7057	2.7808	3.4364	3.9197	3.4360	2.1675	1.0888	3.7616
C7	1.4899	2.4907	3.7897	4.3108	3.8195	2.5375		1.2528	1.4017	2.6718	4.6572	5.4014	4.7012	2.7581	1.9564
O8	2.4447	2.8980	4.3051	5.1271	4.8827	3.7057	1.2528		2.3138	2.5702	4.9657	6.1974	5.8377	4.0100	2.3737
O9	2.4107	3.7077	4.8534	5.0495	4.1905	2.7808	1.4017	2.3138		4.0502	5.8248	6.1133	4.8279	2.4214	0.9845
H10	2.1675	1.0904	2.1804	3.4396	3.9139	3.4364	2.6718	2.5702	4.0502		2.5117	4.3427	5.0046	4.3298	4.5868
H11	3.4307	2.1676	1.0906	2.1746	3.4340	3.9197	4.6572	4.9657	5.8248	2.5117		2.5057	4.3356	5.0084	6.5940
H12	3.9121	3.4329	2.1750	1.0907	2.1746	3.4360	5.4014	6.1974	6.1133	4.3427	2.5057		2.5038	4.3401	7.0585
H13	3.4283	3.9143	3.4335	2.1734	1.0907	2.1675	4.7012	5.8377	4.8279	5.0046	4.3356	2.5038		2.5052	5.8089
H14	2.1725	3.4389	3.9178	3.4389	2.1772	1.0888	2.7581	4.0100	2.4214	4.3298	5.0084	4.3401	2.5052		3.3751
H15	3.2558	4.4349	5.6777	5.9843	5.1707	3.7616	1.9564	2.3737	0.9845	4.5868	6.5940	7.0585	5.8089	3.3751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.793	C1	C2	H10	119.202
C1	C6	C5	119.503	C1	C6	H14	119.791
C1	C7	O8	125.871	C1	C7	O9	112.922
C2	C1	C6	120.297	C2	C1	C7	118.006
C2	C3	C4	120.161	C2	C3	H11	119.785
C3	C2	H10	121.005	C3	C4	C5	119.851
C3	C4	H12	120.074	C4	C3	H11	120.054
C4	C5	C6	120.394	C4	C5	H13	119.958
C5	C4	H12	120.075	C5	C6	H14	120.705
C6	C1	C7	121.698	C6	C5	H13	119.648
C7	O9	H15	108.891	O8	C7	O9	121.207

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: MP2=FULL/6-31G

States and conformations

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