CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-384.881670
Energy at 298.15K	-384.895754
HF Energy	-383.950096
Nuclear repulsion energy	371.723706

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3918	3627	92.47
2	A	3249	3008	41.07
3	A	3246	3005	100.22
4	A	3241	3001	6.63
5	A	3219	2980	0.80
6	A	3205	2968	19.62
7	A	3192	2955	34.30
8	A	3184	2948	2.85
9	A	3181	2945	4.59
10	A	3171	2936	26.82
11	A	3166	2931	36.65
12	A	3151	2917	14.36
13	A	1976	1830	304.98
14	A	1620	1500	5.98
15	A	1609	1490	3.42
16	A	1607	1487	6.58
17	A	1599	1480	0.73
18	A	1598	1480	0.76
19	A	1575	1458	18.16
20	A	1550	1435	59.19
21	A	1528	1415	2.52
22	A	1516	1404	19.95
23	A	1461	1353	38.13
24	A	1421	1316	0.89
25	A	1415	1310	0.07
26	A	1403	1299	0.60
27	A	1378	1276	0.05
28	A	1349	1249	26.42
29	A	1313	1216	0.09
30	A	1261	1167	255.06
31	A	1217	1127	2.17
32	A	1206	1116	24.66
33	A	1142	1057	2.56
34	A	1132	1048	4.42
35	A	1090	1010	8.20
36	A	1040	963	0.91
37	A	980	907	3.63
38	A	931	862	1.01
39	A	913	845	7.76
40	A	813	752	5.30
41	A	770	713	9.87
42	A	699	647	115.15
43	A	675	625	38.72
44	A	552	511	25.21
45	A	536	497	23.57
46	A	428	396	1.35
47	A	322	298	1.91
48	A	264	244	0.00
49	A	239	221	2.31
50	A	147	136	0.02
51	A	121	112	0.14
52	A	103	96	0.94
53	A	62	58	0.10
54	A	45	42	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40863.4 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 37831.3 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 CISD/6-31G*

A	B	C
0.25030	0.02186	0.02048

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.049	-0.220	0.000
C2	2.719	0.522	-0.000
C3	1.518	-0.416	0.000
C4	0.187	0.325	-0.000
C5	-0.999	-0.626	0.000
C6	-2.323	0.083	-0.000
O7	-3.347	-0.784	0.000
O8	-2.489	1.271	-0.000
H9	4.888	0.473	-0.000
H10	4.142	-0.855	0.879
H11	4.142	-0.855	-0.879
H12	2.665	1.174	-0.872
H13	2.665	1.175	0.872
H14	1.572	-1.070	0.873
H15	1.572	-1.070	-0.872
H16	0.125	0.976	-0.870
H17	0.125	0.977	0.869
H18	-0.980	-1.284	0.868
H19	-0.980	-1.284	-0.868
H20	-4.157	-0.263	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		1.5225	2.5381	3.8995	5.0634	6.3783	7.4168	6.7052	1.0877	1.0886	1.0886	2.1491	2.1491	2.7597	2.7597	4.1933	4.1933	5.2125	5.2126	8.2059
C2	1.5225		1.5236	2.5393	3.8905	5.0604	6.2045	5.2613	2.1693	2.1667	2.1667	1.0904	1.0904	2.1469	2.1469	2.7735	2.7735	4.2065	4.2065	6.9207
C3	2.5381	1.5236		1.5231	2.5254	3.8729	4.8787	4.3475	3.4847	2.8020	2.8020	2.1457	2.1457	1.0918	1.0918	2.1533	2.1533	2.7832	2.7833	5.6773
C4	3.8995	2.5393	1.5231		1.5195	2.5213	3.7037	2.8384	4.7027	4.2197	4.2197	2.7605	2.7605	2.1505	2.1505	1.0886	1.0886	2.1686	2.1686	4.3840
C5	5.0634	3.8905	2.5254	1.5195		1.5018	2.3535	2.4118	5.9877	5.2204	5.2204	4.1737	4.1737	2.7511	2.7511	2.1412	2.1412	1.0897	1.0897	3.1794
C6	6.3783	5.0604	3.8729	2.5213	1.5018		1.3421	1.1988	7.2206	6.5913	6.5913	5.1790	5.1790	4.1547	4.1547	2.7464	2.7464	2.1038	2.1038	1.8671
O7	7.4168	6.2045	4.8787	3.7037	2.3535	1.3421		2.2263	8.3296	7.5406	7.5406	6.3821	6.3821	5.0041	5.0041	3.9882	3.9882	2.5702	2.5702	0.9634
O8	6.7052	5.2613	4.3475	2.8384	2.4118	1.1988	2.2263		7.4196	7.0187	7.0188	5.2278	5.2277	4.7679	4.7680	2.7703	2.7701	3.0913	3.0914	2.2660
H9	1.0877	2.1693	3.4847	4.7027	5.9877	7.2206	8.3296	7.4196		1.7581	1.7581	2.4888	2.4888	3.7591	3.7591	4.8678	4.8678	6.1859	6.1859	9.0747
H10	1.0886	2.1667	2.8020	4.2197	5.2204	6.5913	7.5406	7.0187	1.7581		1.7578	3.0606	2.5103	2.5788	3.1174	4.7489	4.4153	5.1399	5.4287	8.3667
H11	1.0886	2.1667	2.8020	4.2197	5.2204	6.5913	7.5406	7.0188	1.7581	1.7578		2.5103	3.0606	3.1174	2.5788	4.4153	4.7489	5.4287	5.1399	8.3668
H12	2.1491	1.0904	2.1457	2.7605	4.1737	5.1790	6.3821	5.2278	2.4888	3.0606	2.5103		1.7440	3.0452	2.4958	2.5476	3.0860	4.7279	4.3960	7.0260
H13	2.1491	1.0904	2.1457	2.7605	4.1737	5.1790	6.3821	5.2277	2.4888	2.5103	3.0606	1.7440		2.4958	3.0452	3.0860	2.5476	4.3960	4.7279	7.0259
H14	2.7597	2.1469	1.0918	2.1505	2.7511	4.1547	5.0041	4.7679	3.7591	2.5788	3.1174	3.0452	2.4958		1.7454	3.0526	2.5066	2.5611	3.0968	5.8515
H15	2.7597	2.1469	1.0918	2.1505	2.7511	4.1547	5.0041	4.7680	3.7591	3.1174	2.5788	2.4958	3.0452	1.7454		2.5066	3.0526	3.0968	2.5611	5.8515
H16	4.1933	2.7735	2.1533	1.0886	2.1412	2.7464	3.9882	2.7703	4.8678	4.7489	4.4153	2.5476	3.0860	3.0526	2.5066		1.7391	3.0577	2.5158	4.5418
H17	4.1933	2.7735	2.1533	1.0886	2.1412	2.7464	3.9882	2.7701	4.8678	4.4153	4.7489	3.0860	2.5476	2.5066	3.0526	1.7391		2.5158	3.0577	4.5417
H18	5.2125	4.2065	2.7832	2.1686	1.0897	2.1038	2.5702	3.0913	6.1859	5.1399	5.4287	4.7279	4.3960	2.5611	3.0968	3.0577	2.5158		1.7365	3.4485
H19	5.2126	4.2065	2.7833	2.1686	1.0897	2.1038	2.5702	3.0914	6.1859	5.4287	5.1399	4.3960	4.7279	3.0968	2.5611	2.5158	3.0577	1.7365		3.4485
H20	8.2059	6.9207	5.6773	4.3840	3.1794	1.8671	0.9634	2.2660	9.0747	8.3667	8.3668	7.0260	7.0259	5.8515	5.8515	4.5418	4.5417	3.4485	3.4485

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	112.862	C1	C2	H12	109.560
C1	C2	H13	109.560	C2	C1	H9	111.332
C2	C1	H10	111.064	C2	C1	H11	111.064
C2	C3	C4	112.913	C2	C3	H14	109.233
C2	C3	H15	109.233	C3	C2	H12	109.219
C3	C2	H13	109.219	C3	C4	C5	112.197
C3	C4	H16	109.959	C3	C4	H17	109.959
C4	C3	H14	109.549	C4	C3	H15	109.549
C4	C5	C6	113.123	C4	C5	H18	111.365
C4	C5	H19	111.365	C5	C4	H16	109.252
C5	C4	H17	109.252	C5	C6	O7	111.574
C5	C6	O8	126.152	C6	C5	H18	107.478
C6	C5	H19	107.479	C6	O7	H20	107.015
O7	C6	O8	122.274	H9	C1	H10	107.767
H9	C1	H11	107.768	H10	C1	H11	107.678
H12	C2	H13	106.202	H14	C3	H15	106.137
H16	C4	H17	106.030	H18	C5	H19	105.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-31G*

States and conformations

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