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	hartrees
Energy at 0K	-419.297605
Energy at 298.15K	-419.304963
HF Energy	-418.324817
Nuclear repulsion energy	407.624455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3927	3636	128.86
2	A'	3369	3119	2.33
3	A'	3365	3115	3.73
4	A'	3347	3098	17.10
5	A'	3337	3089	12.88
6	A'	3323	3076	0.57
7	A'	1961	1815	385.68
8	A'	1780	1648	18.65
9	A'	1757	1627	4.96
10	A'	1635	1514	4.68
11	A'	1583	1465	25.96
12	A'	1490	1379	170.80
13	A'	1431	1325	4.78
14	A'	1368	1266	5.57
15	A'	1306	1209	229.93
16	A'	1275	1180	47.88
17	A'	1243	1151	3.56
18	A'	1203	1113	53.29
19	A'	1169	1083	22.22
20	A'	1112	1029	7.45
21	A'	1071	991	0.61
22	A'	824	763	16.33
23	A'	674	624	61.91
24	A'	661	612	0.06
25	A'	524	485	5.04
26	A'	404	374	6.28
27	A'	230	213	1.52
28	A"	1040	963	0.11
29	A"	1032	956	0.08
30	A"	1006	931	1.23
31	A"	923	855	0.04
32	A"	860	796	0.60
33	A"	776	718	173.07
34	A"	692	640	4.31
35	A"	630	583	76.21
36	A"	453	420	8.05
37	A"	433	401	0.42
38	A"	169	157	0.59
39	A"	66	61	1.09

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.270	-0.348
C3	1.412	-1.723
C4	0.287	-2.535
C5	-0.980	-1.972
C6	-1.127	-0.595
C7	-0.100	1.695
O8	0.838	2.445
O9	-1.364	2.140
H10	2.129	0.301
H11	2.396	-2.163
H12	0.398	-3.608
H13	-1.853	-2.605
H14	-2.108	-0.152
H15	-1.319	3.102

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3896	2.3993	2.7665	2.3980	1.3896	1.4818	2.3808	2.3578	2.1310	3.3771	3.8454	3.3757	2.1405	3.1722
C2	1.3896		1.3826	2.3975	2.7744	2.4098	2.4598	2.8265	3.6230	1.0771	2.1361	3.3745	3.8528	3.3837	4.3128
C3	2.3993	1.3826		1.3871	2.4045	2.7783	3.7378	4.2079	4.7570	2.1476	1.0783	2.1401	3.3816	3.8548	5.5441
C4	2.7665	2.3975	1.3871		1.3863	2.4002	4.2477	5.0106	4.9578	3.3817	2.1422	1.0789	2.1409	3.3784	5.8609
C5	2.3980	2.7744	2.4045	1.3863		1.3842	3.7712	4.7766	4.1297	3.8514	3.3818	2.1390	1.0784	2.1411	5.0850
C6	1.3896	2.4098	2.7783	2.4002	1.3842		2.5107	3.6207	2.7458	3.3779	3.8566	3.3766	2.1363	1.0765	3.7024
C7	1.4818	2.4598	3.7378	4.2477	3.7712	2.5107		1.2009	1.3400	2.6295	4.5952	5.3266	4.6437	2.7290	1.8611
O8	2.3808	2.8265	4.2079	5.0106	4.7766	3.6207	1.2009		2.2229	2.5033	4.8644	6.0693	5.7223	3.9279	2.2543
O9	2.3578	3.6230	4.7570	4.9578	4.1297	2.7458	1.3400	2.2229		3.9479	5.7143	6.0120	4.7700	2.4102	0.9630
H10	2.1310	1.0771	2.1476	3.3817	3.8514	3.3779	2.6295	2.5033	3.9479		2.4780	4.2752	4.9297	4.2619	4.4423
H11	3.3771	2.1361	1.0783	2.1422	3.3818	3.8566	4.5952	4.8644	5.7143	2.4780		2.4664	4.2724	4.9331	6.4434
H12	3.8454	3.3745	2.1401	1.0789	2.1390	3.3766	5.3266	6.0693	6.0120	4.2752	2.4664		2.4643	4.2689	6.9260
H13	3.3757	3.8528	3.3816	2.1409	1.0784	2.1363	4.6437	5.7223	4.7700	4.9297	4.2724	2.4643		2.4658	5.7317
H14	2.1405	3.3837	3.8548	3.3784	2.1411	1.0765	2.7290	3.9279	2.4102	4.2619	4.9331	4.2689	2.4658		3.3487
H15	3.1722	4.3128	5.5441	5.8609	5.0850	3.7024	1.8611	2.2543	0.9630	4.4423	6.4434	6.9260	5.7317	3.3487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.881	C1	C2	H10	118.976
C1	C6	C5	119.659	C1	C6	H14	119.912
C1	C7	O8	124.783	C1	C7	O9	113.253
C2	C1	C6	120.244	C2	C1	C7	117.849
C2	C3	C4	119.910	C2	C3	H11	119.946
C3	C2	H10	121.143	C3	C4	C5	120.229
C3	C4	H12	119.900	C4	C3	H11	120.144
C4	C5	C6	120.078	C4	C5	H13	120.093
C5	C4	H12	119.872	C5	C6	H14	120.430
C6	C1	C7	121.906	C6	C5	H13	119.829
C7	O9	H15	106.685	O8	C7	O9	121.964

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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