CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-386.162243
Energy at 298.15K	-386.175669
HF Energy	-386.162243
Nuclear repulsion energy	365.324788

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3490	18.14
2	A'	3028	3004	45.84
3	A'	2972	2948	48.09
4	A'	2963	2939	37.70
5	A'	2959	2935	5.34
6	A'	2945	2921	32.36
7	A'	2928	2904	13.32
8	A'	1763	1749	209.83
9	A'	1506	1494	2.97
10	A'	1495	1483	1.48
11	A'	1481	1469	0.86
12	A'	1477	1465	0.54
13	A'	1453	1441	11.72
14	A'	1401	1390	0.37
15	A'	1383	1372	14.96
16	A'	1374	1363	7.57
17	A'	1335	1324	34.19
18	A'	1288	1277	0.14
19	A'	1243	1233	3.67
20	A'	1121	1112	123.89
21	A'	1084	1075	144.87
22	A'	1034	1026	1.37
23	A'	1024	1016	16.74
24	A'	984	976	18.02
25	A'	891	884	2.69
26	A'	834	828	2.47
27	A'	606	601	22.00
28	A'	489	485	22.14
29	A'	391	388	0.93
30	A'	294	291	1.64
31	A'	219	218	1.90
32	A'	95	95	0.83
33	A"	3023	2998	83.84
34	A"	3011	2987	40.24
35	A"	2983	2959	0.86
36	A"	2975	2951	22.60
37	A"	2951	2927	4.48
38	A"	1492	1480	5.13
39	A"	1313	1302	0.44
40	A"	1308	1298	0.16
41	A"	1270	1260	0.02
42	A"	1207	1197	0.01
43	A"	1115	1106	0.74
44	A"	959	951	0.21
45	A"	839	833	4.85
46	A"	752	746	2.44
47	A"	723	717	9.89
48	A"	666	660	86.00
49	A"	506	502	16.05
50	A"	240	239	0.01
51	A"	132	131	0.01
52	A"	109	108	0.19
53	A"	55	54	0.09
54	A"	23	22	0.14

Unscaled Zero Point Vibrational Energy (zpe) 37613.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 37308.9 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 BLYP/6-31G*

A	B	C
0.24100	0.02112	0.01977

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.666	1.896	0.000
C2	2.121	1.854	0.000
C3	1.546	0.418	0.000
C4	0.000	0.375	0.000
C5	-0.560	-1.062	0.000
C6	-2.089	-1.121	0.000
O7	-2.527	-2.416	0.000
O8	-2.841	-0.160	0.000
H9	4.041	2.932	0.000
H10	4.079	1.391	0.890
H11	4.079	1.391	-0.890
H12	1.739	2.398	-0.883
H13	1.739	2.398	0.883
H14	1.929	-0.126	0.884
H15	1.929	-0.126	-0.884
H16	-0.390	0.913	-0.880
H17	-0.390	0.913	0.880
H18	-0.201	-1.629	0.878
H19	-0.201	-1.629	-0.878
H20	-3.508	-2.381	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		1.5446	2.5838	3.9686	5.1578	6.4975	7.5462	6.8237	1.1025	1.1033	1.1033	2.1777	2.1777	2.8078	2.8078	4.2644	4.2644	5.3048	5.3048	8.3520
C2	1.5446		1.5469	2.5863	3.9615	5.1556	6.3124	5.3557	2.2017	2.1994	2.1994	1.1053	1.1053	2.1771	2.1771	2.8224	2.8224	4.2770	4.2770	7.0449
C3	2.5838	1.5469		1.5465	2.5740	3.9475	4.9623	4.4251	3.5422	2.8555	2.8555	2.1765	2.1765	1.1066	1.1066	2.1833	2.1833	2.8304	2.8304	5.7776
C4	3.9686	2.5863	1.5465		1.5420	2.5693	3.7652	2.8911	4.7825	4.2967	4.2967	2.8105	2.8105	2.1805	2.1805	1.1033	1.1033	2.1964	2.1964	4.4612
C5	5.1578	3.9615	2.5740	1.5420		1.5305	2.3884	2.4534	6.0930	5.3223	5.3223	4.2472	4.2472	2.8024	2.8024	2.1695	2.1695	1.1050	1.1050	3.2299
C6	6.4975	5.1556	3.9475	2.5693	1.5305		1.3676	1.2205	7.3491	6.7191	6.7191	5.2745	5.2745	4.2332	4.2332	2.7932	2.7932	2.1436	2.1436	1.8979
O7	7.5462	6.3124	4.9623	3.7652	2.3884	1.3676		2.2785	8.4706	7.6764	7.6764	6.4932	6.4932	5.0879	5.0879	4.0536	4.0536	2.6084	2.6084	0.9815
O8	6.8237	5.3557	4.4251	2.8911	2.4534	1.2205	2.2785		7.5450	7.1473	7.1473	5.3201	5.3201	4.8520	4.8520	2.8173	2.8173	3.1466	3.1466	2.3196
H9	1.1025	2.2017	3.5422	4.7825	6.0930	7.3491	8.4706	7.5450		1.7801	1.7801	2.5226	2.5226	3.8204	3.8204	4.9480	4.9480	6.2902	6.2902	9.2318
H10	1.1033	2.1994	2.8555	4.2967	5.3223	6.7191	7.6764	7.1473	1.7801		1.7795	3.1033	2.5471	2.6310	3.1729	4.8300	4.4939	5.2377	5.5280	8.5196
H11	1.1033	2.1994	2.8555	4.2967	5.3223	6.7191	7.6764	7.1473	1.7801	1.7795		2.5471	3.1033	3.1729	2.6310	4.4939	4.8300	5.5280	5.2377	8.5196
H12	2.1777	1.1053	2.1765	2.8105	4.2472	5.2745	6.4932	5.3201	2.5226	3.1033	2.5471		1.7661	3.0871	2.5316	2.5955	3.1380	4.8041	4.4697	7.1525
H13	2.1777	1.1053	2.1765	2.8105	4.2472	5.2745	6.4932	5.3201	2.5226	2.5471	3.1033	1.7661		2.5316	3.0871	3.1380	2.5955	4.4697	4.8041	7.1525
H14	2.8078	2.1771	1.1066	2.1805	2.8024	4.2332	5.0879	4.8520	3.8204	2.6310	3.1729	3.0871	2.5316		1.7673	3.0938	2.5416	2.6067	3.1462	5.9526
H15	2.8078	2.1771	1.1066	2.1805	2.8024	4.2332	5.0879	4.8520	3.8204	3.1729	2.6310	2.5316	3.0871	1.7673		2.5416	3.0938	3.1462	2.6067	5.9526
H16	4.2644	2.8224	2.1833	1.1033	2.1695	2.7932	4.0536	2.8173	4.9480	4.8300	4.4939	2.5955	3.1380	3.0938	2.5416		1.7609	3.0968	2.5490	4.6212
H17	4.2644	2.8224	2.1833	1.1033	2.1695	2.7932	4.0536	2.8173	4.9480	4.4939	4.8300	3.1380	2.5955	2.5416	3.0938	1.7609		2.5490	3.0968	4.6212
H18	5.3048	4.2770	2.8304	2.1964	1.1050	2.1436	2.6084	3.1466	6.2902	5.2377	5.5280	4.8041	4.4697	2.6067	3.1462	3.0968	2.5490		1.7562	3.5037
H19	5.3048	4.2770	2.8304	2.1964	1.1050	2.1436	2.6084	3.1466	6.2902	5.5280	5.2377	4.4697	4.8041	3.1462	2.6067	2.5490	3.0968	1.7562		3.5037
H20	8.3520	7.0449	5.7776	4.4612	3.2299	1.8979	0.9815	2.3196	9.2318	8.5196	8.5196	7.1525	7.1525	5.9526	5.9526	4.6212	4.6212	3.5037	3.5037

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	113.392	C1	C2	H12	109.407
C1	C2	H13	109.407	C2	C1	H9	111.466
C2	C1	H10	111.229	C2	C1	H11	111.229
C2	C3	C4	113.456	C2	C3	H14	109.135
C2	C3	H15	109.135	C3	C2	H12	109.159
C3	C2	H13	109.159	C3	C4	C5	112.905
C3	C4	H16	109.834	C3	C4	H17	109.834
C4	C3	H14	109.430	C4	C3	H15	109.430
C4	C5	C6	113.491	C4	C5	H18	111.082
C4	C5	H19	111.082	C5	C4	H16	109.071
C5	C4	H17	109.071	C5	C6	O7	110.879
C5	C6	O8	125.841	C6	C5	H18	107.762
C6	C5	H19	107.762	C6	O7	H20	106.637
O7	C6	O8	123.280	H9	C1	H10	107.612
H9	C1	H11	107.612	H10	C1	H11	107.497
H12	C2	H13	106.053	H14	C3	H15	105.985
H16	C4	H17	105.882	H18	C5	H19	105.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.212
3	C	-0.217
4	C	-0.213
5	C	-0.314
6	C	0.528
7	O	-0.530
8	O	-0.434
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.117
13	H	0.117
14	H	0.111
15	H	0.111
16	H	0.131
17	H	0.131
18	H	0.155
19	H	0.155
20	H	0.382

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

	x	y	z	Total
	0.873	-0.975	0.000	1.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.240	5.081	0.000
y	5.081	-49.986	0.000
z	0.000	0.000	-48.813

Traceless
	x	y	z
x	-0.841	5.081	0.000
y	5.081	-0.460	0.000
z	0.000	0.000	1.301

Polar
3z²-r²	2.601
x²-y²	-0.254
xy	5.081
xz	0.000
yz	0.000

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

	x	y	z
x	12.646	1.570	0.000
y	1.570	11.093	0.000
z	0.000	0.000	8.302

<r²> (average value of r²) Å²

<r²>	521.923
(<r²>)^1/2	22.846

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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