CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-386.288129
Energy at 298.15K	-386.301636
HF Energy	-386.288129
Nuclear repulsion energy	365.843147

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3587	28.57
2	A	3009	2997	47.93
3	A	3004	2992	101.22
4	A	2996	2985	27.74
5	A	2971	2959	1.65
6	A	2961	2950	49.86
7	A	2961	2950	18.14
8	A	2950	2939	2.31
9	A	2948	2936	43.43
10	A	2937	2925	4.37
11	A	2935	2924	30.94
12	A	2918	2907	13.14
13	A	1744	1737	230.52
14	A	1480	1474	7.26
15	A	1469	1463	2.20
16	A	1466	1461	6.94
17	A	1457	1452	0.66
18	A	1453	1447	0.30
19	A	1427	1421	13.90
20	A	1378	1373	0.88
21	A	1363	1358	22.08
22	A	1355	1350	1.87
23	A	1320	1315	27.83
24	A	1303	1298	0.58
25	A	1297	1292	0.10
26	A	1275	1270	0.07
27	A	1260	1255	0.02
28	A	1233	1229	8.93
29	A	1194	1189	0.03
30	A	1108	1104	99.42
31	A	1107	1102	0.63
32	A	1070	1066	170.87
33	A	1024	1020	0.73
34	A	1016	1012	27.92
35	A	974	970	20.98
36	A	954	950	0.18
37	A	885	882	2.45
38	A	837	833	4.60
39	A	829	826	2.73
40	A	749	746	2.40
41	A	717	714	9.30
42	A	650	647	78.54
43	A	610	608	20.96
44	A	506	504	20.72
45	A	491	489	21.55
46	A	394	392	0.79
47	A	293	292	1.47
48	A	236	235	0.00
49	A	219	218	1.88
50	A	134	134	0.02
51	A	115	114	0.18
52	A	95	95	0.87
53	A	58	58	0.04
54	A	34	34	0.25

Unscaled Zero Point Vibrational Energy (zpe) 37384.4 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 37238.6 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/6-311G**

A	B	C
0.24235	0.02112	0.01979

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.117	-0.221	0.000
C2	2.766	0.524	-0.000
C3	1.544	-0.421	0.000
C4	0.193	0.326	-0.000
C5	-1.017	-0.627	0.000
C6	-2.360	0.092	-0.000
O7	-3.402	-0.809	0.000
O8	-2.539	1.295	-0.000
H9	4.962	0.483	0.000
H10	4.219	-0.864	0.888
H11	4.219	-0.864	-0.888
H12	2.712	1.185	-0.881
H13	2.712	1.186	0.881
H14	1.598	-1.083	0.882
H15	1.598	-1.083	-0.882
H16	0.130	0.987	-0.879
H17	0.130	0.987	0.878
H18	-0.999	-1.296	0.877
H19	-0.999	-1.296	-0.876
H20	-4.218	-0.268	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		1.5429	2.5809	3.9626	5.1503	6.4850	7.5421	6.8264	1.0999	1.1010	1.1010	2.1749	2.1749	2.8046	2.8046	4.2579	4.2580	5.3007	5.3008	8.3359
C2	1.5429		1.5449	2.5813	3.9546	5.1447	6.3107	5.3607	2.1964	2.1964	2.1964	1.1031	1.1031	2.1739	2.1739	2.8172	2.8172	4.2729	4.2729	7.0296
C3	2.5809	1.5449		1.5441	2.5694	3.9379	4.9612	4.4287	3.5356	2.8527	2.8527	2.1726	2.1726	1.1045	1.1045	2.1803	2.1803	2.8285	2.8286	5.7647
C4	3.9626	2.5813	1.5441		1.5399	2.5635	3.7694	2.8982	4.7723	4.2910	4.2910	2.8040	2.8040	2.1772	2.1772	1.1012	1.1012	2.1951	2.1951	4.4509
C5	5.1503	3.9546	2.5694	1.5399		1.5236	2.3918	2.4517	6.0815	5.3156	5.3156	4.2387	4.2387	2.7977	2.7977	2.1663	2.1663	1.1027	1.1027	3.2216
C6	6.4850	5.1447	3.9379	2.5635	1.5236		1.3773	1.2165	7.3329	6.7069	6.7069	5.2629	5.2629	4.2226	4.2226	2.7881	2.7881	2.1327	2.1327	1.8928
O7	7.5421	6.3107	4.9612	3.7694	2.3918	1.3773		2.2745	8.4634	7.6722	7.6722	6.4910	6.4910	5.0849	5.0850	4.0585	4.0585	2.6038	2.6039	0.9798
O8	6.8264	5.3607	4.4287	2.8982	2.4517	1.2165	2.2745		7.5448	7.1490	7.1491	5.3251	5.3250	4.8529	4.8530	2.8263	2.8261	3.1391	3.1393	2.2945
H9	1.0999	2.1964	3.5356	4.7723	6.0815	7.3329	8.4634	7.5448		1.7764	1.7764	2.5169	2.5169	3.8140	3.8140	4.9374	4.9374	6.2823	6.2824	9.2115
H10	1.1010	2.1964	2.8527	4.2910	5.3156	6.7069	7.6722	7.1490	1.7764		1.7764	3.0984	2.5435	2.6293	3.1697	4.8232	4.4880	5.2352	5.5246	8.5046
H11	1.1010	2.1964	2.8527	4.2910	5.3156	6.7069	7.6722	7.1491	1.7764	1.7764		2.5435	3.0984	3.1697	2.6293	4.4880	4.8232	5.5246	5.2353	8.5046
H12	2.1749	1.1031	2.1726	2.8040	4.2387	5.2629	6.4910	5.3251	2.5169	3.0984	2.5435		1.7624	3.0816	2.5272	2.5896	3.1308	4.7976	4.4640	7.1358
H13	2.1749	1.1031	2.1726	2.8040	4.2387	5.2629	6.4910	5.3250	2.5169	2.5435	3.0984	1.7624		2.5272	3.0816	3.1308	2.5896	4.4640	4.7976	7.1357
H14	2.8046	2.1739	1.1045	2.1772	2.7977	4.2226	5.0849	4.8529	3.8140	2.6293	3.1697	3.0816	2.5272		1.7643	3.0891	2.5383	2.6060	3.1438	5.9397
H15	2.8046	2.1739	1.1045	2.1772	2.7977	4.2226	5.0850	4.8530	3.8140	3.1697	2.6293	2.5272	3.0816	1.7643		2.5383	3.0891	3.1438	2.6060	5.9398
H16	4.2579	2.8172	2.1803	1.1012	2.1663	2.7881	4.0585	2.8263	4.9374	4.8232	4.4880	2.5896	3.1308	3.0891	2.5383		1.7567	3.0929	2.5470	4.6104
H17	4.2580	2.8172	2.1803	1.1012	2.1663	2.7881	4.0585	2.8261	4.9374	4.4880	4.8232	3.1308	2.5896	2.5383	3.0891	1.7567		2.5470	3.0929	4.6102
H18	5.3007	4.2729	2.8285	2.1951	1.1027	2.1327	2.6038	3.1391	6.2823	5.2352	5.5246	4.7976	4.4640	2.6060	3.1438	3.0929	2.5470		1.7527	3.4917
H19	5.3008	4.2729	2.8286	2.1951	1.1027	2.1327	2.6039	3.1393	6.2824	5.5246	5.2353	4.4640	4.7976	3.1438	2.6060	2.5470	3.0929	1.7527		3.4918
H20	8.3359	7.0296	5.7647	4.4509	3.2216	1.8928	0.9798	2.2945	9.2115	8.5046	8.5046	7.1358	7.1357	5.9397	5.9398	4.6104	4.6102	3.4917	3.4918

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	113.409	C1	C2	H12	109.438
C1	C2	H13	109.438	C2	C1	H9	111.320
C2	C1	H10	111.253	C2	C1	H11	111.253
C2	C3	C4	113.372	C2	C3	H14	109.143
C2	C3	H15	109.143	C3	C2	H12	109.127
C3	C2	H13	109.127	C3	C4	C5	112.849
C3	C4	H16	109.888	C3	C4	H17	109.889
C4	C3	H14	109.456	C4	C3	H15	109.456
C4	C5	C6	113.605	C4	C5	H18	111.252
C4	C5	H19	111.253	C5	C4	H16	109.080
C5	C4	H17	109.080	C5	C6	O7	110.978
C5	C6	O8	126.596	C6	C5	H18	107.513
C6	C5	H19	107.513	C6	O7	H20	105.598
O7	C6	O8	122.426	H9	C1	H10	107.635
H9	C1	H11	107.635	H10	C1	H11	107.556
H12	C2	H13	106.038	H14	C3	H15	106.007
H16	C4	H17	105.807	H18	C5	H19	105.264

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.281
2	C	-0.208
3	C	-0.196
4	C	-0.184
5	C	-0.239
6	C	0.298
7	O	-0.305
8	O	-0.298
9	H	0.103
10	H	0.098
11	H	0.098
12	H	0.101
13	H	0.101
14	H	0.095
15	H	0.095
16	H	0.111
17	H	0.111
18	H	0.134
19	H	0.134
20	H	0.235

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

	x	y	z	Total
	0.274	-1.297	0.000	1.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.077	2.706	-0.001
y	2.706	-55.854	0.001
z	-0.001	0.001	-49.789

Traceless
	x	y	z
x	5.745	2.706	-0.001
y	2.706	-7.421	0.001
z	-0.001	0.001	1.677

Polar
3z²-r²	3.353
x²-y²	8.777
xy	2.706
xz	-0.001
yz	0.001

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

	x	y	z
x	14.854	0.085	0.000
y	0.085	11.015	-0.000
z	0.000	-0.000	9.039

<r²> (average value of r²) Å²

<r²>	522.320
(<r²>)^1/2	22.854

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

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

States and conformations

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