CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A₁

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-385.489353
Energy at 298.15K	-385.503113
HF Energy	-384.051879
Nuclear repulsion energy	370.399522

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3623	68.22
2	A	3168	3005	31.86
3	A	3164	3001	55.28
4	A	3153	2991	28.89
5	A	3133	2972	4.68
6	A	3124	2963	12.11
7	A	3099	2939	4.56
8	A	3095	2936	32.78
9	A	3087	2929	2.51
10	A	3076	2917	44.40
11	A	3074	2916	13.71
12	A	3055	2898	13.39
13	A	1841	1747	215.59
14	A	1528	1450	6.91
15	A	1520	1442	7.57
16	A	1518	1440	3.62
17	A	1507	1430	0.71
18	A	1503	1425	0.62
19	A	1477	1401	14.48
20	A	1447	1372	55.10
21	A	1429	1356	3.23
22	A	1420	1347	17.60
23	A	1374	1303	29.06
24	A	1347	1277	0.87
25	A	1340	1271	0.00
26	A	1318	1251	1.32
27	A	1305	1238	0.01
28	A	1263	1199	29.85
29	A	1241	1177	0.04
30	A	1181	1120	161.53
31	A	1145	1086	0.83
32	A	1142	1084	92.32
33	A	1108	1051	9.59
34	A	1095	1039	5.22
35	A	1051	997	13.16
36	A	984	933	0.25
37	A	936	888	3.55
38	A	892	846	2.08
39	A	867	822	4.26
40	A	775	735	2.17
41	A	739	701	7.63
42	A	654	620	82.68
43	A	644	611	28.70
44	A	516	490	29.65
45	A	514	488	21.44
46	A	407	387	0.75
47	A	310	294	1.75
48	A	250	237	0.00
49	A	228	216	1.83
50	A	137	130	0.02
51	A	104	98	0.19
52	A	96	91	0.71
53	A	58	55	0.07
54	A	29	28	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39144.0 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 37132.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G**

A	B	C
0.24658	0.02179	0.02040

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.055	-0.219	0.000
C2	2.722	0.525	-0.000
C3	1.522	-0.418	0.000
C4	0.186	0.319	-0.000
C5	-1.001	-0.634	0.000
C6	-2.326	0.086	-0.000
O7	-3.360	-0.790	0.000
O8	-2.482	1.284	-0.000
H9	4.901	0.475	-0.000
H10	4.142	-0.857	0.885
H11	4.142	-0.858	-0.884
H12	2.662	1.177	-0.879
H13	2.662	1.178	0.879
H14	1.577	-1.073	0.880
H15	1.577	-1.073	-0.880
H16	0.123	0.973	-0.877
H17	0.123	0.973	0.876
H18	-0.979	-1.292	0.876
H19	-0.979	-1.292	-0.876
H20	-4.156	-0.241	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5266	2.5414	3.9064	5.0734	6.3882	7.4370	6.7079	1.0934	1.0944	1.0944	2.1598	2.1598	2.7648	2.7648	4.2015	4.2015	5.2214	5.2215	8.2112
C2	1.5266		1.5267	2.5444	3.8993	5.0668	6.2223	5.2593	2.1793	2.1700	2.1700	1.0966	1.0966	2.1537	2.1537	2.7794	2.7794	4.2151	4.2151	6.9206
C3	2.5414	1.5267		1.5258	2.5321	3.8804	4.8956	4.3508	3.4951	2.8000	2.8000	2.1495	2.1495	1.0983	1.0983	2.1590	2.1590	2.7900	2.7900	5.6804
C4	3.9064	2.5444	1.5258		1.5221	2.5225	3.7151	2.8373	4.7173	4.2207	4.2207	2.7639	2.7639	2.1560	2.1560	1.0952	1.0952	2.1725	2.1725	4.3780
C5	5.0734	3.8993	2.5321	1.5221		1.5073	2.3638	2.4229	6.0051	5.2233	5.2233	4.1798	4.1798	2.7599	2.7599	2.1475	2.1475	1.0959	1.0959	3.1790
C6	6.3882	5.0668	3.8804	2.5225	1.5073		1.3550	1.2083	7.2370	6.5955	6.5955	5.1807	5.1807	4.1656	4.1656	2.7477	2.7476	2.1164	2.1164	1.8593
O7	7.4370	6.2223	4.8956	3.7151	2.3638	1.3550		2.2518	8.3568	7.5539	7.5539	6.3955	6.3955	5.0231	5.0231	4.0003	4.0003	2.5860	2.5859	0.9667
O8	6.7079	5.2593	4.3508	2.8373	2.4229	1.2083	2.2518		7.4272	7.0174	7.0175	5.2196	5.2195	4.7760	4.7761	2.7660	2.7658	3.1083	3.1085	2.2646
H9	1.0934	2.1793	3.4951	4.7173	6.0051	7.2370	8.3568	7.4272		1.7698	1.7698	2.5061	2.5061	3.7702	3.7702	4.8833	4.8833	6.2017	6.2017	9.0850
H10	1.0944	2.1700	2.8000	4.2207	5.2233	6.5955	7.5539	7.0174	1.7698		1.7689	3.0728	2.5163	2.5734	3.1203	4.7543	4.4162	5.1393	5.4324	8.3675
H11	1.0944	2.1700	2.8000	4.2207	5.2233	6.5955	7.5539	7.0175	1.7698	1.7689		2.5164	3.0728	3.1203	2.5734	4.4162	4.7543	5.4324	5.1393	8.3675
H12	2.1598	1.0966	2.1495	2.7639	4.1798	5.1807	6.3955	5.2196	2.5061	3.0728	2.5164		1.7582	3.0555	2.4983	2.5473	3.0936	4.7365	4.3994	7.0191
H13	2.1598	1.0966	2.1495	2.7639	4.1798	5.1807	6.3955	5.2195	2.5061	2.5163	3.0728	1.7582		2.4983	3.0555	3.0935	2.5473	4.3994	4.7365	7.0191
H14	2.7648	2.1537	1.0983	2.1560	2.7599	4.1656	5.0231	4.7760	3.7702	2.5734	3.1203	3.0555	2.4983		1.7603	3.0639	2.5104	2.5659	3.1092	5.8599
H15	2.7648	2.1537	1.0983	2.1560	2.7599	4.1656	5.0231	4.7761	3.7702	3.1203	2.5734	2.4983	3.0555	1.7603		2.5104	3.0639	3.1092	2.5659	5.8599
H16	4.2015	2.7794	2.1590	1.0952	2.1475	2.7477	4.0003	2.7660	4.8833	4.7543	4.4162	2.5473	3.0935	3.0639	2.5104		1.7526	3.0682	2.5187	4.5332
H17	4.2015	2.7794	2.1590	1.0952	2.1475	2.7476	4.0003	2.7658	4.8833	4.4162	4.7543	3.0936	2.5473	2.5104	3.0639	1.7526		2.5187	3.0682	4.5331
H18	5.2214	4.2151	2.7900	2.1725	1.0959	2.1164	2.5860	3.1083	6.2017	5.1393	5.4324	4.7365	4.3994	2.5659	3.1092	3.0682	2.5187		1.7516	3.4588
H19	5.2215	4.2151	2.7900	2.1725	1.0959	2.1164	2.5859	3.1085	6.2017	5.4324	5.1393	4.3994	4.7365	3.1092	2.5659	2.5187	3.0682	1.7516		3.4588
H20	8.2112	6.9206	5.6804	4.3780	3.1790	1.8593	0.9667	2.2646	9.0850	8.3675	8.3675	7.0191	7.0191	5.8599	5.8599	4.5332	4.5331	3.4588	3.4588

picture of Hexanoic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.678	C1	C2	H12	109.754
C1	C2	H13	109.755	C2	C1	H9	111.498
C2	C1	H10	110.693	C2	C1	H11	110.693
C2	C3	C4	112.927	C2	C3	H14	109.172
C2	C3	H15	109.172	C3	C2	H12	108.941
C3	C2	H13	108.941	C3	C4	C5	112.352
C3	C4	H16	109.829	C3	C4	H17	109.829
C4	C3	H14	109.419	C4	C3	H15	109.419
C4	C5	C6	112.747	C4	C5	H18	111.115
C4	C5	H19	111.115	C5	C4	H16	109.182
C5	C4	H17	109.182	C5	C6	O7	111.233
C5	C6	O8	125.950	C6	C5	H18	107.728
C6	C5	H19	107.728	C6	O7	H20	105.190
O7	C6	O8	122.817	H9	C1	H10	107.988
H9	C1	H11	107.988	H10	C1	H11	107.843
H12	C2	H13	106.582	H14	C3	H15	106.529
H16	C4	H17	106.280	H18	C5	H19	106.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)

using model chemistry: MP2=FULL/6-311G**

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 C6H12O2 (Hexanoic acid)

using model chemistry: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)