CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-386.325734
Energy at 298.15K	-386.339258
HF Energy	-386.325734
Nuclear repulsion energy	366.450690

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3576	33.32
2	A	3010	3001	43.88
3	A	3004	2995	88.06
4	A	2997	2988	25.29
5	A	2971	2962	1.74
6	A	2965	2956	45.65
7	A	2962	2953	16.88
8	A	2952	2943	2.43
9	A	2951	2942	42.27
10	A	2938	2929	29.27
11	A	2937	2928	4.37
12	A	2921	2913	12.66
13	A	1735	1730	233.84
14	A	1481	1477	6.86
15	A	1470	1465	1.92
16	A	1466	1462	6.03
17	A	1458	1454	0.69
18	A	1453	1448	0.33
19	A	1426	1422	14.53
20	A	1380	1376	0.69
21	A	1363	1359	18.79
22	A	1355	1351	1.21
23	A	1322	1318	28.32
24	A	1305	1301	0.53
25	A	1300	1296	0.17
26	A	1274	1270	1.91
27	A	1264	1260	0.03
28	A	1237	1233	3.25
29	A	1198	1195	0.06
30	A	1109	1106	0.59
31	A	1108	1105	74.42
32	A	1066	1063	193.00
33	A	1023	1020	0.51
34	A	1014	1011	34.79
35	A	973	970	21.44
36	A	955	952	0.16
37	A	885	883	1.88
38	A	837	834	3.77
39	A	828	825	2.43
40	A	749	747	1.84
41	A	717	715	7.98
42	A	638	636	70.92
43	A	608	606	18.69
44	A	506	505	23.15
45	A	491	489	20.97
46	A	394	393	0.84
47	A	293	292	1.43
48	A	236	235	0.01
49	A	219	218	1.87
50	A	135	135	0.02
51	A	117	116	0.15
52	A	95	95	0.91
53	A	57	57	0.08
54	A	39	38	0.30

Unscaled Zero Point Vibrational Energy (zpe) 37386.6 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 37274.4 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 BLYP/cc-pVTZ

A	B	C
0.24311	0.02119	0.01985

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.109	-0.224	0.000
C2	2.763	0.522	-0.000
C3	1.541	-0.417	0.000
C4	0.194	0.330	-0.000
C5	-1.012	-0.621	0.000
C6	-2.356	0.091	-0.000
O7	-3.395	-0.813	0.000
O8	-2.540	1.292	-0.000
H9	4.954	0.476	-0.000
H10	4.208	-0.866	0.886
H11	4.208	-0.866	-0.886
H12	2.710	1.182	-0.879
H13	2.710	1.183	0.879
H14	1.594	-1.078	0.880
H15	1.594	-1.078	-0.879
H16	0.134	0.990	-0.876
H17	0.133	0.990	0.876
H18	-0.992	-1.289	0.874
H19	-0.992	-1.289	-0.874
H20	-4.215	-0.278	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		1.5393	2.5747	3.9536	5.1365	6.4721	7.5268	6.8198	1.0972	1.0983	1.0983	2.1696	2.1696	2.7976	2.7976	4.2480	4.2480	5.2836	5.2837	8.3244
C2	1.5393		1.5411	2.5757	3.9445	5.1367	6.3009	5.3586	2.1913	2.1911	2.1911	1.1003	1.1003	2.1685	2.1685	2.8107	2.8107	4.2597	4.2597	7.0241
C3	2.5747	1.5411		1.5404	2.5618	3.9299	4.9521	4.4251	3.5272	2.8456	2.8456	2.1674	2.1674	1.1018	1.1018	2.1747	2.1747	2.8182	2.8182	5.7584
C4	3.9536	2.5757	1.5404		1.5364	2.5612	3.7670	2.8988	4.7615	4.2808	4.2808	2.7980	2.7980	2.1720	2.1720	1.0984	1.0984	2.1893	2.1893	4.4516
C5	5.1365	3.9445	2.5618	1.5364		1.5199	2.3902	2.4481	6.0660	5.3008	5.3007	4.2288	4.2288	2.7889	2.7889	2.1621	2.1621	1.1002	1.1002	3.2212
C6	6.4721	5.1367	3.9299	2.5612	1.5199		1.3774	1.2157	7.3194	6.6919	6.6919	5.2563	5.2563	4.2121	4.2121	2.7878	2.7878	2.1273	2.1273	1.8961
O7	7.5268	6.3009	4.9521	3.7670	2.3902	1.3774		2.2724	8.4475	7.6545	7.6545	6.4830	6.4830	5.0729	5.0730	4.0582	4.0581	2.6004	2.6005	0.9794
O8	6.8198	5.3586	4.4251	2.8988	2.4481	1.2157	2.2724		7.5383	7.1401	7.1401	5.3248	5.3247	4.8463	4.8464	2.8299	2.8297	3.1339	3.1341	2.2965
H9	1.0972	2.1913	3.5272	4.7615	6.0660	7.3194	8.4475	7.5383		1.7721	1.7721	2.5109	2.5109	3.8046	3.8046	4.9261	4.9261	6.2634	6.2634	9.2000
H10	1.0983	2.1911	2.8456	4.2808	5.3008	6.6919	7.6545	7.1401	1.7721		1.7720	3.0908	2.5374	2.6225	3.1615	4.8115	4.4772	5.2174	5.5062	8.4902
H11	1.0983	2.1911	2.8456	4.2808	5.3007	6.6919	7.6545	7.1401	1.7721	1.7720		2.5374	3.0908	3.1615	2.6225	4.4772	4.8115	5.5062	5.2174	8.4902
H12	2.1696	1.1003	2.1674	2.7980	4.2288	5.2563	6.4830	5.3248	2.5109	3.0908	2.5374		1.7578	3.0740	2.5213	2.5841	3.1238	4.7842	4.4516	7.1326
H13	2.1696	1.1003	2.1674	2.7980	4.2288	5.2563	6.4830	5.3247	2.5109	2.5374	3.0908	1.7578		2.5213	3.0740	3.1238	2.5841	4.4516	4.7842	7.1325
H14	2.7976	2.1685	1.1018	2.1720	2.7889	4.2121	5.0729	4.8463	3.8046	2.6225	3.1615	3.0740	2.5213		1.7595	3.0813	2.5320	2.5950	3.1319	5.9299
H15	2.7976	2.1685	1.1018	2.1720	2.7889	4.2121	5.0730	4.8464	3.8046	3.1615	2.6225	2.5213	3.0740	1.7595		2.5320	3.0813	3.1319	2.5950	5.9300
H16	4.2480	2.8107	2.1747	1.0984	2.1621	2.7878	4.0582	2.8299	4.9261	4.8115	4.4772	2.5841	3.1238	3.0813	2.5320		1.7525	3.0858	2.5416	4.6141
H17	4.2480	2.8107	2.1747	1.0984	2.1621	2.7878	4.0581	2.8297	4.9261	4.4772	4.8115	3.1238	2.5841	2.5320	3.0813	1.7525		2.5416	3.0858	4.6140
H18	5.2836	4.2597	2.8182	2.1893	1.1002	2.1273	2.6004	3.1339	6.2634	5.2174	5.5062	4.7842	4.4516	2.5950	3.1319	3.0858	2.5416		1.7475	3.4889
H19	5.2837	4.2597	2.8182	2.1893	1.1002	2.1273	2.6005	3.1341	6.2634	5.5062	5.2174	4.4516	4.7842	3.1319	2.5950	2.5416	3.0858	1.7475		3.4890
H20	8.3244	7.0241	5.7584	4.4516	3.2212	1.8961	0.9794	2.2965	9.2000	8.4902	8.4902	7.1326	7.1325	5.9299	5.9300	4.6141	4.6140	3.4889	3.4890

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	113.406	C1	C2	H12	109.432
C1	C2	H13	109.432	C2	C1	H9	111.332
C2	C1	H10	111.245	C2	C1	H11	111.245
C2	C3	C4	113.408	C2	C3	H14	109.141
C2	C3	H15	109.141	C3	C2	H12	109.140
C3	C2	H13	109.140	C3	C4	C5	112.739
C3	C4	H16	109.865	C3	C4	H17	109.865
C4	C3	H14	109.458	C4	C3	H15	109.458
C4	C5	C6	113.859	C4	C5	H18	111.192
C4	C5	H19	111.192	C5	C4	H16	109.154
C5	C4	H17	109.155	C5	C6	O7	111.077
C5	C6	O8	126.637	C6	C5	H18	107.486
C6	C5	H19	107.486	C6	O7	H20	105.886
O7	C6	O8	122.286	H9	C1	H10	107.641
H9	C1	H11	107.641	H10	C1	H11	107.546
H12	C2	H13	106.024	H14	C3	H15	105.966
H16	C4	H17	105.824	H18	C5	H19	105.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.127
3	C	-0.120
4	C	-0.114
5	C	-0.196
6	C	0.260
7	O	-0.252
8	O	-0.279
9	H	0.090
10	H	0.083
11	H	0.083
12	H	0.075
13	H	0.075
14	H	0.067
15	H	0.067
16	H	0.082
17	H	0.082
18	H	0.104
19	H	0.104
20	H	0.202

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.395	-1.365	0.000	1.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.687	3.029	-0.001
y	3.029	-55.980	0.001
z	-0.001	0.001	-49.858

Traceless
	x	y	z
x	5.232	3.029	-0.001
y	3.029	-7.208	0.001
z	-0.001	0.001	1.976

Polar
3z²-r²	3.952
x²-y²	8.294
xy	3.029
xz	-0.001
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.727	0.056	0.000
y	0.056	11.598	-0.000
z	0.000	-0.000	9.601

<r²> (average value of r²) Å²

<r²>	520.890
(<r²>)^1/2	22.823

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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