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	hartrees
Energy at 0K	-74.482308
Energy at 298.15K	-74.489274
HF Energy	-73.309815
Nuclear repulsion energy	203.621589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3534	96.58
2	A'	3247	3082	3.04
3	A'	3238	3074	6.20
4	A'	3224	3061	15.46
5	A'	3209	3047	11.46
6	A'	3192	3030	0.23
7	A'	1803	1712	290.69
8	A'	1667	1583	8.93
9	A'	1649	1565	6.97
10	A'	1527	1449	9.38
11	A'	1496	1420	3.95
12	A'	1478	1403	15.15
13	A'	1394	1324	126.20
14	A'	1336	1268	4.39
15	A'	1237	1174	207.83
16	A'	1200	1139	18.83
17	A'	1181	1121	0.04
18	A'	1118	1061	43.16
19	A'	1096	1040	88.02
20	A'	1045	992	20.44
21	A'	1006	955	1.63
22	A'	770	731	8.99
23	A'	621	589	47.26
24	A'	609	578	0.10
25	A'	487	462	5.83
26	A'	378	359	5.52
27	A'	212	201	1.22
28	A"	978	928	0.51
29	A"	955	907	2.56
30	A"	944	896	3.26
31	A"	879	835	0.06
32	A"	805	764	19.43
33	A"	735	698	167.45
34	A"	665	631	11.11
35	A"	615	584	74.49
36	A"	424	402	9.66
37	A"	408	388	0.80
38	A"	166	157	1.07
39	A"	62	59	0.74

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.310	-0.333
C3	1.465	-1.742
C4	0.321	-2.587
C5	-0.983	-2.021
C6	-1.153	-0.612
C7	-0.118	1.724
O8	0.830	2.515
O9	-1.425	2.148
H10	2.175	0.337
H11	2.470	-2.180
H12	0.445	-3.676
H13	-1.863	-2.673
H14	-2.151	-0.168
H15	-1.371	3.130

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4238	2.4528	2.8304	2.4513	1.4245	1.5032	2.4356	2.3939	2.1774	3.4469	3.9264	3.4455	2.1867	3.2125
C2	1.4238		1.4175	2.4614	2.8470	2.4783	2.5038	2.8879	3.6931	1.0938	2.1805	3.4533	3.9427	3.4649	4.3796
C3	2.4528	1.4175		1.4224	2.4641	2.8512	3.8101	4.3038	4.8467	2.1966	1.0956	2.1869	3.4561	3.9439	5.6376
C4	2.8304	2.4614	1.4224		1.4219	2.4642	4.3330	5.1272	5.0473	3.4620	2.1868	1.0960	2.1858	3.4587	5.9626
C5	2.4513	2.8470	2.4641	1.4219		1.4186	3.8427	4.8844	4.1924	3.9406	3.4564	2.1861	1.0957	2.1899	5.1656
C6	1.4245	2.4783	2.8512	2.4642	1.4186		2.5545	3.7026	2.7740	3.4599	3.9469	3.4553	2.1803	1.0927	3.7489
C7	1.5032	2.5038	3.8101	4.3330	3.8427	2.5545		1.2352	1.3745	2.6794	4.6830	5.4289	4.7305	2.7770	1.8837
O8	2.4356	2.8879	4.3038	5.1272	4.8844	3.7026	1.2352		2.2853	2.5592	4.9723	6.2029	5.8456	4.0109	2.2856
O9	2.3939	3.6931	4.8467	5.0473	4.1924	2.7740	1.3745	2.2853		4.0300	5.8226	6.1173	4.8417	2.4277	0.9835
H10	2.1774	1.0938	2.1966	3.4620	3.9406	3.4599	2.6794	2.5592	4.0300		2.5338	4.3701	5.0363	4.3551	4.5136
H11	3.4469	2.1805	1.0956	2.1868	3.4564	3.9469	4.6830	4.9723	5.8226	2.5338		2.5181	4.3607	5.0395	6.5532
H12	3.9264	3.4533	2.1869	1.0960	2.1861	3.4553	5.4289	6.2029	6.1173	4.3701	2.5181		2.5159	4.3638	7.0444
H13	3.4455	3.9427	3.4561	2.1858	1.0957	2.1803	4.7305	5.8456	4.8417	5.0363	4.3607	2.5159		2.5217	5.8247
H14	2.1867	3.4649	3.9439	3.4587	2.1899	1.0927	2.7770	4.0109	2.4277	4.3551	5.0395	4.3638	2.5217		3.3897
H15	3.2125	4.3796	5.6376	5.9626	5.1656	3.7489	1.8837	2.2856	0.9835	4.5136	6.5532	7.0444	5.8247	3.3897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.366	C1	C2	H10	119.153
C1	C6	C5	119.128	C1	C6	H14	120.040
C1	C7	O8	125.327	C1	C7	O9	112.511
C2	C1	C6	120.933	C2	C1	C7	117.581
C2	C3	C4	120.161	C2	C3	H11	119.831
C3	C2	H10	121.481	C3	C4	C5	120.069
C3	C4	H12	119.986	C4	C3	H11	120.007
C4	C5	C6	120.343	C4	C5	H13	119.946
C5	C4	H12	119.945	C5	C6	H14	120.832
C6	C1	C7	121.486	C6	C5	H13	119.710
C7	O9	H15	104.819	O8	C7	O9	122.162

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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