CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-385.873996
Energy at 298.15K	-385.887548
HF Energy	-385.873996
Nuclear repulsion energy	367.323230

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3555	32.99
2	A	3050	3032	31.24
3	A	3039	3022	49.13
4	A	3023	3005	37.98
5	A	3000	2983	3.67
6	A	2992	2974	17.49
7	A	2976	2959	38.16
8	A	2967	2950	2.76
9	A	2965	2948	5.18
10	A	2963	2946	35.44
11	A	2953	2935	32.33
12	A	2934	2917	16.68
13	A	1779	1769	222.96
14	A	1435	1427	5.21
15	A	1425	1416	3.24
16	A	1420	1412	6.54
17	A	1412	1404	0.56
18	A	1409	1401	1.10
19	A	1384	1376	9.85
20	A	1370	1362	63.29
21	A	1351	1343	3.05
22	A	1347	1339	5.43
23	A	1309	1301	20.02
24	A	1282	1274	0.51
25	A	1271	1264	0.02
26	A	1256	1249	3.14
27	A	1237	1230	0.05
28	A	1205	1198	16.85
29	A	1171	1164	0.00
30	A	1126	1120	134.17
31	A	1089	1082	85.04
32	A	1082	1075	0.76
33	A	1061	1055	17.66
34	A	1052	1046	0.72
35	A	1009	1003	12.23
36	A	935	930	0.13
37	A	896	891	6.38
38	A	854	849	3.21
39	A	824	819	5.86
40	A	742	738	2.45
41	A	718	714	11.98
42	A	663	659	68.61
43	A	611	608	25.12
44	A	511	508	18.06
45	A	492	489	21.38
46	A	392	389	0.78
47	A	299	297	1.60
48	A	247	246	0.01
49	A	218	217	1.96
50	A	139	139	0.02
51	A	121	121	0.19
52	A	94	93	0.93
53	A	60	59	0.01
54	A	35	35	0.25

Unscaled Zero Point Vibrational Energy (zpe) 37384.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 37167.1 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 PBEPBE/cc-pVDZ

A	B	C
0.24287	0.02144	0.02007

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.086	-0.213	0.000
C2	2.743	0.522	-0.000
C3	1.534	-0.420	0.000
C4	0.189	0.313	-0.000
C5	-1.010	-0.634	0.000
C6	-2.342	0.086	-0.000
O7	-3.385	-0.797	0.000
O8	-2.507	1.296	-0.000
H9	4.940	0.493	-0.000
H10	4.190	-0.863	0.894
H11	4.190	-0.864	-0.894
H12	2.683	1.192	-0.887
H13	2.683	1.192	0.887
H14	1.591	-1.092	0.888
H15	1.591	-1.092	-0.887
H16	0.121	0.984	-0.884
H17	0.121	0.984	0.883
H18	-0.994	-1.312	0.881
H19	-0.994	-1.313	-0.881
H20	-4.188	-0.226	-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		1.5306	2.5603	3.9320	5.1130	6.4350	7.4938	6.7630	1.1086	1.1105	1.1105	2.1746	2.1746	2.7895	2.7895	4.2349	4.2349	5.2714	5.2715	8.2738
C2	1.5306		1.5332	2.5627	3.9272	5.1043	6.2689	5.3068	2.1968	2.1938	2.1938	1.1130	1.1130	2.1725	2.1725	2.8056	2.8056	4.2555	4.2556	6.9716
C3	2.5603	1.5332		1.5317	2.5527	3.9091	4.9335	4.3898	3.5265	2.8375	2.8375	2.1693	2.1693	1.1145	1.1145	2.1792	2.1792	2.8218	2.8218	5.7252
C4	3.9320	2.5627	1.5317		1.5281	2.5417	3.7429	2.8693	4.7542	4.2652	4.2652	2.7888	2.7887	2.1745	2.1745	1.1112	1.1112	2.1955	2.1955	4.4103
C5	5.1130	3.9272	2.5527	1.5281		1.5145	2.3809	2.4420	6.0557	5.2813	5.2813	4.2139	4.2139	2.7864	2.7864	2.1626	2.1626	1.1125	1.1125	3.2042
C6	6.4350	5.1043	3.9091	2.5417	1.5145		1.3665	1.2207	7.2936	6.6613	6.6613	5.2214	5.2213	4.2011	4.2011	2.7666	2.7665	2.1333	2.1333	1.8719
O7	7.4938	6.2689	4.9335	3.7429	2.3809	1.3665		2.2694	8.4246	7.6282	7.6282	6.4471	6.4471	5.0638	5.0638	4.0305	4.0305	2.6002	2.6002	0.9850
O8	6.7630	5.3068	4.3898	2.8693	2.4420	1.2207	2.2694		7.4897	7.0929	7.0929	5.2660	5.2659	4.8252	4.8253	2.7896	2.7894	3.1413	3.1414	2.2677
H9	1.1086	2.1968	3.5265	4.7542	6.0557	7.2936	8.4246	7.4897		1.7898	1.7898	2.5236	2.5236	3.8096	3.8096	4.9239	4.9239	6.2649	6.2649	9.1563
H10	1.1105	2.1938	2.8375	4.2652	5.2813	6.6613	7.6282	7.0929	1.7898		1.7879	3.1094	2.5490	2.6087	3.1589	4.8096	4.4692	5.2034	5.4979	8.4498
H11	1.1105	2.1938	2.8375	4.2652	5.2813	6.6613	7.6282	7.0929	1.7898	1.7879		2.5490	3.1094	3.1589	2.6087	4.4692	4.8096	5.4978	5.2034	8.4498
H12	2.1746	1.1130	2.1693	2.7888	4.2139	5.2214	6.4471	5.2660	2.5236	3.1094	2.5490		1.7737	3.0912	2.5313	2.5705	3.1210	4.7873	4.4488	7.0716
H13	2.1746	1.1130	2.1693	2.7887	4.2139	5.2213	6.4471	5.2659	2.5236	2.5490	3.1094	1.7737		2.5313	3.0912	3.1210	2.5705	4.4488	4.7873	7.0716
H14	2.7895	2.1725	1.1145	2.1745	2.7864	4.2011	5.0638	4.8252	3.8096	2.6087	3.1589	3.0912	2.5313		1.7749	3.0997	2.5442	2.5947	3.1402	5.9109
H15	2.7895	2.1725	1.1145	2.1745	2.7864	4.2011	5.0638	4.8253	3.8096	3.1589	2.6087	2.5313	3.0912	1.7749		2.5442	3.0997	3.1402	2.5947	5.9109
H16	4.2349	2.8056	2.1792	1.1112	2.1626	2.7666	4.0305	2.7896	4.9239	4.8096	4.4692	2.5705	3.1210	3.0997	2.5442		1.7666	3.1034	2.5530	4.5619
H17	4.2349	2.8056	2.1792	1.1112	2.1626	2.7665	4.0305	2.7894	4.9239	4.4692	4.8096	3.1210	2.5705	2.5442	3.0997	1.7666		2.5530	3.1035	4.5619
H18	5.2714	4.2555	2.8218	2.1955	1.1125	2.1333	2.6002	3.1413	6.2649	5.2034	5.4978	4.7873	4.4488	2.5947	3.1402	3.1034	2.5530		1.7624	3.4871
H19	5.2715	4.2556	2.8218	2.1955	1.1125	2.1333	2.6002	3.1414	6.2649	5.4979	5.2034	4.4488	4.7873	3.1402	2.5947	2.5530	3.1035	1.7624		3.4870
H20	8.2738	6.9716	5.7252	4.4103	3.2042	1.8719	0.9850	2.2677	9.1563	8.4498	8.4498	7.0716	7.0716	5.9109	5.9109	4.5619	4.5619	3.4871	3.4870

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	113.366	C1	C2	H12	109.679
C1	C2	H13	109.679	C2	C1	H9	111.683
C2	C1	H10	111.333	C2	C1	H11	111.333
C2	C3	C4	113.467	C2	C3	H14	109.249
C2	C3	H15	109.249	C3	C2	H12	109.089
C3	C2	H13	109.089	C3	C4	C5	113.080
C3	C4	H16	110.065	C3	C4	H17	110.065
C4	C3	H14	109.511	C4	C3	H15	109.511
C4	C5	C6	113.311	C4	C5	H18	111.527
C4	C5	H19	111.528	C5	C4	H16	109.021
C5	C4	H17	109.021	C5	C6	O7	111.366
C5	C6	O8	126.124	C6	C5	H18	107.619
C6	C5	H19	107.620	C6	O7	H20	104.334
O7	C6	O8	122.510	H9	C1	H10	107.518
H9	C1	H11	107.518	H10	C1	H11	107.229
H12	C2	H13	105.647	H14	C3	H15	105.551
H16	C4	H17	105.286	H18	C5	H19	104.772

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.045
2	C	-0.069
3	C	-0.044
4	C	-0.030
5	C	-0.044
6	C	0.120
7	O	-0.151
8	O	-0.216
9	H	0.027
10	H	0.030
11	H	0.030
12	H	0.023
13	H	0.023
14	H	0.016
15	H	0.016
16	H	0.031
17	H	0.031
18	H	0.054
19	H	0.054
20	H	0.144

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

	x	y	z	Total
	0.139	-1.303	0.000	1.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.604	2.647	-0.000
y	2.647	-54.417	0.001
z	-0.000	0.001	-49.058

Traceless
	x	y	z
x	6.133	2.647	-0.000
y	2.647	-7.085	0.001
z	-0.000	0.001	0.952

Polar
3z²-r²	1.904
x²-y²	8.813
xy	2.647
xz	-0.000
yz	0.001

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

	x	y	z
x	14.405	0.053	0.000
y	0.053	10.662	-0.000
z	0.000	-0.000	8.761

<r²> (average value of r²) Å²

<r²>	514.971
(<r²>)^1/2	22.693

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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