CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-386.342591
Energy at 298.15K	-386.356317
HF Energy	-386.342591
Nuclear repulsion energy	370.646375

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3626	59.76
2	A	3105	2985	36.05
3	A	3098	2979	73.17
4	A	3091	2973	19.57
5	A	3067	2949	2.24
6	A	3056	2939	14.97
7	A	3049	2932	37.16
8	A	3038	2922	2.88
9	A	3031	2914	4.17
10	A	3030	2914	40.47
11	A	3023	2907	26.33
12	A	3006	2890	12.48
13	A	1833	1763	271.25
14	A	1506	1448	10.02
15	A	1495	1438	3.04
16	A	1492	1435	7.49
17	A	1484	1427	0.50
18	A	1480	1423	0.34
19	A	1451	1396	16.16
20	A	1422	1367	55.00
21	A	1406	1352	8.73
22	A	1400	1347	5.07
23	A	1360	1308	30.62
24	A	1332	1281	0.63
25	A	1326	1275	0.16
26	A	1307	1257	0.58
27	A	1290	1240	0.09
28	A	1259	1210	14.12
29	A	1223	1176	0.07
30	A	1163	1118	179.21
31	A	1133	1090	1.20
32	A	1124	1081	89.98
33	A	1078	1037	4.75
34	A	1070	1029	7.88
35	A	1027	987	11.75
36	A	973	935	0.34
37	A	920	885	5.85
38	A	875	841	2.88
39	A	853	820	6.02
40	A	762	733	3.11
41	A	728	700	10.45
42	A	656	631	74.02
43	A	637	612	26.89
44	A	522	502	26.22
45	A	507	487	21.11
46	A	401	385	1.02
47	A	304	293	1.50
48	A	240	231	0.01
49	A	222	214	2.09
50	A	137	132	0.02
51	A	119	115	0.13
52	A	95	92	1.00
53	A	58	56	0.04
54	A	39	38	0.42

Unscaled Zero Point Vibrational Energy (zpe) 38535.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 37055.9 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 B3PW91/cc-pVTZ

A	B	C
0.24883	0.02172	0.02035

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.059	-0.220	0.000
C2	2.728	0.519	-0.000
C3	1.523	-0.414	0.000
C4	0.190	0.325	-0.000
C5	-1.000	-0.619	0.000
C6	-2.329	0.085	-0.000
O7	-3.355	-0.794	0.000
O8	-2.503	1.275	-0.000
H9	4.901	0.475	-0.000
H10	4.157	-0.858	0.881
H11	4.157	-0.859	-0.881
H12	2.673	1.176	-0.874
H13	2.673	1.177	0.874
H14	1.576	-1.073	0.875
H15	1.577	-1.073	-0.874
H16	0.128	0.982	-0.871
H17	0.128	0.982	0.871
H18	-0.982	-1.284	0.869
H19	-0.982	-1.285	-0.869
H20	-4.165	-0.265	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	2.5439	3.9070	5.0752	6.3952	7.4365	6.7299	1.0914	1.0927	1.0927	2.1526	2.1526	2.7669	2.7669	4.2020	4.2020	5.2252	5.2252	8.2244
C2	1.5225		1.5242	2.5451	3.8981	5.0753	6.2232	5.2849	2.1738	2.1718	2.1718	1.0948	1.0948	2.1505	2.1505	2.7808	2.7808	4.2156	4.2156	6.9375
C3	2.5439	1.5242		1.5235	2.5313	3.8838	4.8927	4.3655	3.4935	2.8132	2.8132	2.1487	2.1487	1.0963	1.0963	2.1570	2.1570	2.7904	2.7905	5.6898
C4	3.9070	2.5451	1.5235		1.5193	2.5304	3.7177	2.8559	4.7134	4.2323	4.2323	2.7666	2.7666	2.1540	2.1540	1.0930	1.0930	2.1722	2.1722	4.3951
C5	5.0752	3.8981	2.5313	1.5193		1.5037	2.3614	2.4181	6.0021	5.2377	5.2377	4.1812	4.1812	2.7588	2.7588	2.1437	2.1437	1.0946	1.0946	3.1845
C6	6.3952	5.0753	3.8838	2.5304	1.5037		1.3514	1.2029	7.2406	6.6132	6.6132	5.1936	5.1936	4.1663	4.1663	2.7565	2.7565	2.1083	2.1083	1.8694
O7	7.4365	6.2232	4.8927	3.7177	2.3614	1.3514		2.2381	8.3534	7.5642	7.5642	6.4021	6.4021	5.0165	5.0165	4.0056	4.0055	2.5745	2.5745	0.9671
O8	6.7299	5.2849	4.3655	2.8559	2.4181	1.2029	2.2381		7.4471	7.0486	7.0487	5.2500	5.2499	4.7874	4.7875	2.7866	2.7865	3.1016	3.1017	2.2667
H9	1.0914	2.1738	3.4935	4.7134	6.0021	7.2406	8.3534	7.4471		1.7627	1.7627	2.4941	2.4941	3.7701	3.7701	4.8786	4.8786	6.2018	6.2019	9.0965
H10	1.0927	2.1718	2.8132	4.2323	5.2377	6.6132	7.5642	7.0486	1.7627		1.7621	3.0697	2.5187	2.5895	3.1285	4.7636	4.4297	5.1568	5.4458	8.3898
H11	1.0927	2.1718	2.8132	4.2323	5.2377	6.6132	7.5642	7.0487	1.7627	1.7621		2.5187	3.0697	3.1285	2.5895	4.4297	4.7636	5.4457	5.1569	8.3898
H12	2.1526	1.0948	2.1487	2.7666	4.1812	5.1936	6.4021	5.2500	2.4941	3.0697	2.5187		1.7475	3.0527	2.5025	2.5526	3.0920	4.7386	4.4064	7.0430
H13	2.1526	1.0948	2.1487	2.7666	4.1812	5.1936	6.4021	5.2499	2.4941	2.5187	3.0697	1.7475		2.5025	3.0527	3.0920	2.5526	4.4064	4.7386	7.0430
H14	2.7669	2.1505	1.0963	2.1540	2.7588	4.1663	5.0165	4.7874	3.7701	2.5895	3.1285	3.0527	2.5025		1.7492	3.0607	2.5141	2.5674	3.1036	5.8638
H15	2.7669	2.1505	1.0963	2.1540	2.7588	4.1663	5.0165	4.7875	3.7701	3.1285	2.5895	2.5025	3.0527	1.7492		2.5141	3.0607	3.1035	2.5674	5.8638
H16	4.2020	2.7808	2.1570	1.0930	2.1437	2.7565	4.0056	2.7866	4.8786	4.7636	4.4297	2.5526	3.0920	3.0607	2.5141		1.7421	3.0653	2.5235	4.5546
H17	4.2020	2.7808	2.1570	1.0930	2.1437	2.7565	4.0055	2.7865	4.8786	4.4297	4.7636	3.0920	2.5526	2.5141	3.0607	1.7421		2.5235	3.0653	4.5546
H18	5.2252	4.2156	2.7904	2.1722	1.0946	2.1083	2.5745	3.1016	6.2018	5.1568	5.4457	4.7386	4.4064	2.5674	3.1035	3.0653	2.5235		1.7383	3.4533
H19	5.2252	4.2156	2.7905	2.1722	1.0946	2.1083	2.5745	3.1017	6.2019	5.4458	5.1569	4.4064	4.7386	3.1036	2.5674	2.5235	3.0653	1.7383		3.4534
H20	8.2244	6.9375	5.6898	4.3951	3.1845	1.8694	0.9671	2.2667	9.0965	8.3898	8.3898	7.0430	7.0430	5.8638	5.8638	4.5546	4.5546	3.4533	3.4534

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	113.224	C1	C2	H12	109.579
C1	C2	H13	109.579	C2	C1	H9	111.472
C2	C1	H10	111.232	C2	C1	H11	111.232
C2	C3	C4	113.248	C2	C3	H14	109.211
C2	C3	H15	109.211	C3	C2	H12	109.153
C3	C2	H13	109.153	C3	C4	C5	112.592
C3	C4	H16	109.964	C3	C4	H17	109.965
C4	C3	H14	109.533	C4	C3	H15	109.533
C4	C5	C6	113.658	C4	C5	H18	111.371
C4	C5	H19	111.372	C5	C4	H16	109.202
C5	C4	H17	109.202	C5	C6	O7	111.485
C5	C6	O8	126.245	C6	C5	H18	107.421
C6	C5	H19	107.421	C6	O7	H20	106.292
O7	C6	O8	122.270	H9	C1	H10	107.618
H9	C1	H11	107.618	H10	C1	H11	107.472
H12	C2	H13	105.889	H14	C3	H15	105.834
H16	C4	H17	105.678	H18	C5	H19	105.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.152
3	C	-0.149
4	C	-0.144
5	C	-0.211
6	C	0.286
7	O	-0.252
8	O	-0.305
9	H	0.094
10	H	0.086
11	H	0.086
12	H	0.084
13	H	0.084
14	H	0.078
15	H	0.078
16	H	0.096
17	H	0.096
18	H	0.112
19	H	0.112
20	H	0.208

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

	x	y	z	Total
	0.346	-1.455	0.000	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.235	3.146	-0.001
y	3.146	-54.921	0.001
z	-0.001	0.001	-48.765

Traceless
	x	y	z
x	5.608	3.146	-0.001
y	3.146	-7.421	0.001
z	-0.001	0.001	1.813

Polar
3z²-r²	3.625
x²-y²	8.686
xy	3.146
xz	-0.001
yz	0.001

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

	x	y	z
x	14.634	0.016	0.000
y	0.016	11.125	-0.000
z	0.000	-0.000	9.242

<r²> (average value of r²) Å²

<r²>	508.391
(<r²>)^1/2	22.548

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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