CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-386.258076
Energy at 298.15K	-386.271785
HF Energy	-386.258076
Nuclear repulsion energy	371.718256

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3664	64.20
2	A	3131	3006	39.14
3	A	3123	2998	79.23
4	A	3117	2992	25.58
5	A	3094	2971	3.84
6	A	3083	2960	15.90
7	A	3071	2948	38.13
8	A	3062	2940	2.88
9	A	3056	2934	4.92
10	A	3051	2929	42.03
11	A	3046	2924	28.79
12	A	3028	2907	14.86
13	A	1867	1793	278.22
14	A	1511	1451	9.32
15	A	1501	1441	4.04
16	A	1499	1439	8.49
17	A	1490	1430	0.65
18	A	1485	1426	0.63
19	A	1459	1401	16.76
20	A	1437	1380	77.29
21	A	1412	1356	3.16
22	A	1407	1351	13.72
23	A	1364	1309	27.30
24	A	1333	1280	0.73
25	A	1327	1274	0.13
26	A	1308	1256	0.66
27	A	1289	1237	0.06
28	A	1258	1208	32.44
29	A	1222	1173	0.07
30	A	1178	1131	201.84
31	A	1135	1090	48.58
32	A	1135	1089	1.47
33	A	1089	1046	6.23
34	A	1080	1037	2.86
35	A	1038	997	10.28
36	A	972	934	0.45
37	A	926	889	7.47
38	A	886	850	2.55
39	A	853	819	7.37
40	A	761	730	4.00
41	A	728	699	12.43
42	A	668	641	83.79
43	A	643	617	31.43
44	A	523	502	24.83
45	A	507	486	22.31
46	A	395	379	0.93
47	A	305	293	1.69
48	A	241	231	0.00
49	A	217	209	2.21
50	A	135	129	0.03
51	A	117	112	0.16
52	A	94	90	0.92
53	A	58	56	0.01
54	A	37	35	0.36

Unscaled Zero Point Vibrational Energy (zpe) 38780.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 37233.3 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 B1B95/6-311G**

A	B	C
0.25016	0.02189	0.02051

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.047	-0.213	0.000
C2	2.715	0.520	-0.000
C3	1.518	-0.419	0.000
C4	0.185	0.313	-0.000
C5	-1.001	-0.633	0.000
C6	-2.319	0.085	-0.000
O7	-3.354	-0.776	0.000
O8	-2.472	1.275	-0.000
H9	4.886	0.483	-0.000
H10	4.145	-0.850	0.881
H11	4.145	-0.851	-0.880
H12	2.655	1.176	-0.874
H13	2.655	1.176	0.873
H14	1.575	-1.076	0.875
H15	1.575	-1.077	-0.874
H16	0.117	0.969	-0.871
H17	0.117	0.969	0.870
H18	-0.986	-1.295	0.870
H19	-0.986	-1.295	-0.870
H20	-4.153	-0.237	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		1.5201	2.5375	3.8975	5.0655	6.3725	7.4216	6.6863	1.0904	1.0918	1.0918	2.1511	2.1511	2.7606	2.7606	4.1945	4.1945	5.2210	5.2210	8.1999
C2	1.5201		1.5218	2.5386	3.8909	5.0525	6.2052	5.2415	2.1719	2.1679	2.1679	1.0939	1.0939	2.1479	2.1479	2.7759	2.7759	4.2130	4.2130	6.9095
C3	2.5375	1.5218		1.5207	2.5280	3.8695	4.8842	4.3345	3.4875	2.8043	2.8043	2.1452	2.1452	1.0955	1.0955	2.1555	2.1555	2.7916	2.7916	5.6738
C4	3.8975	2.5386	1.5207		1.5166	2.5139	3.7018	2.8257	4.7048	4.2205	4.2205	2.7590	2.7590	2.1510	2.1510	1.0923	1.0923	2.1707	2.1707	4.3725
C5	5.0655	3.8909	2.5280	1.5166		1.5003	2.3565	2.4087	5.9925	5.2257	5.2257	4.1719	4.1719	2.7566	2.7566	2.1389	2.1389	1.0933	1.0933	3.1766
C6	6.3725	5.0525	3.8695	2.5139	1.5003		1.3458	1.1998	7.2163	6.5903	6.5903	5.1668	5.1668	4.1563	4.1563	2.7340	2.7340	2.1063	2.1063	1.8622
O7	7.4216	6.2052	4.8842	3.7018	2.3565	1.3458		2.2320	8.3355	7.5504	7.5504	6.3779	6.3779	5.0144	5.0144	3.9811	3.9811	2.5749	2.5749	0.9644
O8	6.6863	5.2415	4.3345	2.8257	2.4087	1.1998	2.2320		7.4010	7.0056	7.0056	5.2022	5.2021	4.7614	4.7615	2.7489	2.7487	3.0933	3.0934	2.2607
H9	1.0904	2.1719	3.4875	4.7048	5.9925	7.2163	8.3355	7.4010		1.7616	1.7616	2.4943	2.4943	3.7633	3.7633	4.8722	4.8722	6.1973	6.1973	9.0682
H10	1.0918	2.1679	2.8043	4.2205	5.2257	6.5903	7.5504	7.0056	1.7616		1.7610	3.0664	2.5152	2.5800	3.1204	4.7539	4.4197	5.1505	5.4398	8.3673
H11	1.0918	2.1679	2.8043	4.2205	5.2257	6.5903	7.5504	7.0056	1.7616	1.7610		2.5152	3.0664	3.1204	2.5800	4.4197	4.7539	5.4397	5.1505	8.3673
H12	2.1511	1.0939	2.1452	2.7590	4.1719	5.1668	6.3779	5.2022	2.4943	3.0664	2.5152		1.7472	3.0490	2.4980	2.5463	3.0862	4.7334	4.4007	7.0081
H13	2.1511	1.0939	2.1452	2.7590	4.1719	5.1668	6.3779	5.2021	2.4943	2.5152	3.0664	1.7472		2.4980	3.0490	3.0862	2.5463	4.4007	4.7335	7.0080
H14	2.7606	2.1479	1.0955	2.1510	2.7566	4.1563	5.0144	4.7614	3.7633	2.5800	3.1204	3.0490	2.4980		1.7492	3.0584	2.5118	2.5705	3.1065	5.8550
H15	2.7606	2.1479	1.0955	2.1510	2.7566	4.1563	5.0144	4.7615	3.7633	3.1204	2.5800	2.4980	3.0490	1.7492		2.5118	3.0584	3.1064	2.5705	5.8550
H16	4.1945	2.7759	2.1555	1.0923	2.1389	2.7340	3.9811	2.7489	4.8722	4.7539	4.4197	2.5463	3.0862	3.0584	2.5118		1.7406	3.0615	2.5189	4.5221
H17	4.1945	2.7759	2.1555	1.0923	2.1389	2.7340	3.9811	2.7487	4.8722	4.4197	4.7539	3.0862	2.5463	2.5118	3.0584	1.7406		2.5189	3.0615	4.5220
H18	5.2210	4.2130	2.7916	2.1707	1.0933	2.1063	2.5749	3.0933	6.1973	5.1505	5.4397	4.7334	4.4007	2.5705	3.1064	3.0615	2.5189		1.7395	3.4505
H19	5.2210	4.2130	2.7916	2.1707	1.0933	2.1063	2.5749	3.0934	6.1973	5.4398	5.1505	4.4007	4.7335	3.1065	2.5705	2.5189	3.0615	1.7395		3.4505
H20	8.1999	6.9095	5.6738	4.3725	3.1766	1.8622	0.9644	2.2607	9.0682	8.3673	8.3673	7.0081	7.0080	5.8550	5.8550	4.5221	4.5220	3.4505	3.4505

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	113.058	C1	C2	H12	109.672
C1	C2	H13	109.672	C2	C1	H9	111.547
C2	C1	H10	111.136	C2	C1	H11	111.136
C2	C3	C4	113.109	C2	C3	H14	109.223
C2	C3	H15	109.223	C3	C2	H12	109.100
C3	C2	H13	109.100	C3	C4	C5	112.677
C3	C4	H16	110.081	C3	C4	H17	110.081
C4	C3	H14	109.542	C4	C3	H15	109.542
C4	C5	C6	112.871	C4	C5	H18	111.519
C4	C5	H19	111.520	C5	C4	H16	109.054
C5	C4	H17	109.054	C5	C6	O7	111.674
C5	C6	O8	125.909	C6	C5	H18	107.569
C6	C5	H19	107.570	C6	O7	H20	106.260
O7	C6	O8	122.418	H9	C1	H10	107.662
H9	C1	H11	107.662	H10	C1	H11	107.507
H12	C2	H13	105.992	H14	C3	H15	105.952
H16	C4	H17	105.644	H18	C5	H19	105.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.270
3	C	-0.252
4	C	-0.247
5	C	-0.317
6	C	0.370
7	O	-0.338
8	O	-0.340
9	H	0.123
10	H	0.118
11	H	0.118
12	H	0.127
13	H	0.127
14	H	0.123
15	H	0.123
16	H	0.142
17	H	0.142
18	H	0.163
19	H	0.163
20	H	0.256

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

	x	y	z	Total
	0.214	-1.382	0.000	1.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.695	2.705	-0.000
y	2.705	-54.993	0.001
z	-0.000	0.001	-48.811

Traceless
	x	y	z
x	6.207	2.705	-0.000
y	2.705	-7.740	0.001
z	-0.000	0.001	1.533

Polar
3z²-r²	3.066
x²-y²	9.298
xy	2.705
xz	-0.000
yz	0.001

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

	x	y	z
x	13.605	0.041	0.000
y	0.041	10.525	-0.000
z	0.000	-0.000	8.683

<r²> (average value of r²) Å²

<r²>	504.768
(<r²>)^1/2	22.467

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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