CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-386.281610
Energy at 298.15K	-386.295192
HF Energy	-386.281610
Nuclear repulsion energy	365.240807

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3504	32.55
2	A	3124	3003	167.28
3	A	3123	3002	59.08
4	A	3118	2997	1.24
5	A	3093	2973	2.04
6	A	3079	2959	17.46
7	A	3058	2939	45.73
8	A	3051	2933	3.74
9	A	3051	2932	3.71
10	A	3031	2914	17.93
11	A	3029	2912	70.43
12	A	3014	2897	16.50
13	A	1718	1652	234.83
14	A	1535	1475	20.70
15	A	1526	1466	3.45
16	A	1521	1462	11.84
17	A	1517	1458	1.27
18	A	1513	1455	0.22
19	A	1488	1430	26.49
20	A	1436	1380	8.35
21	A	1421	1366	35.07
22	A	1403	1349	3.67
23	A	1366	1313	29.31
24	A	1333	1281	0.84
25	A	1328	1276	0.00
26	A	1307	1257	22.10
27	A	1296	1246	0.07
28	A	1273	1223	1.48
29	A	1238	1190	0.01
30	A	1155	1110	1.36
31	A	1150	1105	45.28
32	A	1102	1059	91.58
33	A	1089	1047	13.02
34	A	1070	1029	118.26
35	A	1021	981	64.57
36	A	987	949	0.11
37	A	926	890	1.49
38	A	868	834	6.95
39	A	865	831	1.93
40	A	776	746	1.19
41	A	744	715	15.71
42	A	644	619	142.25
43	A	608	584	18.58
44	A	516	496	34.90
45	A	498	479	31.54
46	A	403	387	1.24
47	A	301	289	2.68
48	A	229	220	0.01
49	A	222	213	2.08
50	A	130	124	0.02
51	A	110	105	0.17
52	A	97	93	1.00
53	A	58	55	0.13
54	A	34	33	0.27

Unscaled Zero Point Vibrational Energy (zpe) 38616.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37118.1 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 B3LYP/LANL2DZ

A	B	C
0.23868	0.02119	0.01982

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.107	-0.229	0.000
C2	2.762	0.526	-0.000
C3	1.541	-0.420	0.000
C4	0.197	0.337	-0.000
C5	-1.007	-0.622	0.000
C6	-2.343	0.088	0.000
O7	-3.399	-0.822	-0.000
O8	-2.545	1.311	-0.000
H9	4.956	0.467	-0.000
H10	4.199	-0.871	0.887
H11	4.199	-0.871	-0.887
H12	2.710	1.183	-0.881
H13	2.710	1.184	0.881
H14	1.595	-1.078	0.883
H15	1.595	-1.079	-0.882
H16	0.139	0.995	-0.878
H17	0.140	0.995	0.878
H18	-0.984	-1.286	0.877
H19	-0.984	-1.286	-0.876
H20	-4.263	-0.348	-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	2.5731	3.9516	5.1295	6.4580	7.5300	6.8288	1.0979	1.0988	1.0988	2.1738	2.1738	2.7949	2.7949	4.2442	4.2442	5.2731	5.2731	8.3713
C2	1.5429		1.5442	2.5722	3.9399	5.1234	6.3067	5.3650	2.1952	2.1920	2.1920	1.1009	1.1009	2.1711	2.1711	2.8049	2.8049	4.2522	4.2522	7.0791
C3	2.5731	1.5442		1.5432	2.5564	3.9173	4.9568	4.4384	3.5283	2.8383	2.8383	2.1713	2.1713	1.1022	1.1022	2.1767	2.1767	2.8097	2.8097	5.8048
C4	3.9516	2.5722	1.5432		1.5390	2.5515	3.7778	2.9099	4.7615	4.2743	4.2743	2.7948	2.7948	2.1766	2.1766	1.0987	1.0987	2.1898	2.1898	4.5119
C5	5.1295	3.9399	2.5564	1.5390		1.5131	2.4005	2.4709	6.0620	5.2874	5.2874	4.2255	4.2255	2.7853	2.7853	2.1681	2.1680	1.0995	1.0995	3.2674
C6	6.4580	5.1234	3.9173	2.5515	1.5131		1.3944	1.2396	7.3089	6.6715	6.6715	5.2447	5.2447	4.2008	4.2009	2.7847	2.7847	2.1222	2.1223	1.9693
O7	7.5300	6.3067	4.9568	3.7778	2.4005	1.3944		2.2977	8.4543	7.6505	7.6504	6.4900	6.4901	5.0782	5.0781	4.0734	4.0735	2.6112	2.6109	0.9849
O8	6.8288	5.3650	4.4384	2.9099	2.4709	1.2396	2.2977		7.5489	7.1444	7.1443	5.3302	5.3302	4.8613	4.8613	2.8424	2.8424	3.1549	3.1548	2.3887
H9	1.0979	2.1952	3.5283	4.7615	6.0620	7.3089	8.4543	7.5489		1.7749	1.7749	2.5171	2.5171	3.8033	3.8033	4.9245	4.9245	6.2551	6.2551	9.2553
H10	1.0988	2.1920	2.8383	4.2743	5.2874	6.6715	7.6505	7.1444	1.7749		1.7745	3.0931	2.5377	2.6127	3.1556	4.8042	4.4681	5.1999	5.4908	8.5249
H11	1.0988	2.1920	2.8383	4.2743	5.2874	6.6715	7.6504	7.1443	1.7749	1.7745		2.5377	3.0931	3.1556	2.6127	4.4681	4.8042	5.4908	5.1999	8.5248
H12	2.1738	1.1009	2.1713	2.7948	4.2255	5.2447	6.4900	5.3302	2.5171	3.0931	2.5377		1.7624	3.0774	2.5219	2.5774	3.1206	4.7784	4.4435	7.1935
H13	2.1738	1.1009	2.1713	2.7948	4.2255	5.2447	6.4901	5.3302	2.5171	2.5377	3.0931	1.7624		2.5219	3.0774	3.1206	2.5774	4.4435	4.7784	7.1936
H14	2.7949	2.1711	1.1022	2.1766	2.7853	4.2008	5.0782	4.8613	3.8033	2.6127	3.1556	3.0774	2.5219		1.7649	3.0848	2.5331	2.5872	3.1284	5.9690
H15	2.7949	2.1711	1.1022	2.1766	2.7853	4.2009	5.0781	4.8613	3.8033	3.1556	2.6127	2.5219	3.0774	1.7649		2.5331	3.0848	3.1284	2.5873	5.9689
H16	4.2442	2.8049	2.1767	1.0987	2.1681	2.7847	4.0734	2.8424	4.9245	4.8042	4.4681	2.5774	3.1206	3.0848	2.5331		1.7560	3.0890	2.5426	4.6858
H17	4.2442	2.8049	2.1767	1.0987	2.1680	2.7847	4.0735	2.8424	4.9245	4.4681	4.8042	3.1206	2.5774	2.5331	3.0848	1.7560		2.5426	3.0890	4.6860
H18	5.2731	4.2522	2.8097	2.1898	1.0995	2.1222	2.6112	3.1549	6.2551	5.1999	5.4908	4.7784	4.4435	2.5872	3.1284	3.0890	2.5426		1.7524	3.5215
H19	5.2731	4.2522	2.8097	2.1898	1.0995	2.1223	2.6109	3.1548	6.2551	5.4908	5.1999	4.4435	4.7784	3.1284	2.5873	2.5426	3.0890	1.7524		3.5212
H20	8.3713	7.0791	5.8048	4.5119	3.2674	1.9693	0.9849	2.3887	9.2553	8.5249	8.5248	7.1935	7.1936	5.9690	5.9689	4.6858	4.6860	3.5215	3.5212

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	112.921	C1	C2	H12	109.481
C1	C2	H13	109.481	C2	C1	H9	111.337
C2	C1	H10	111.030	C2	C1	H11	111.030
C2	C3	C4	112.845	C2	C3	H14	109.108
C2	C3	H15	109.108	C3	C2	H12	109.199
C3	C2	H13	109.199	C3	C4	C5	112.073
C3	C4	H16	109.817	C3	C4	H17	109.817
C4	C3	H14	109.597	C4	C3	H15	109.597
C4	C5	C6	113.434	C4	C5	H18	111.086
C4	C5	H19	111.086	C5	C4	H16	109.427
C5	C4	H17	109.427	C5	C6	O7	111.240
C5	C6	O8	127.416	C6	C5	H18	107.591
C6	C5	H19	107.593	C6	O7	H20	110.542
O7	C6	O8	121.344	H9	C1	H10	107.794
H9	C1	H11	107.794	H10	C1	H11	107.693
H12	C2	H13	106.346	H14	C3	H15	106.378
H16	C4	H17	106.103	H18	C5	H19	105.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.651
2	C	-0.313
3	C	-0.300
4	C	-0.321
5	C	-0.436
6	C	0.211
7	O	-0.453
8	O	-0.263
9	H	0.202
10	H	0.194
11	H	0.194
12	H	0.179
13	H	0.179
14	H	0.167
15	H	0.167
16	H	0.195
17	H	0.195
18	H	0.235
19	H	0.235
20	H	0.383

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

	x	y	z	Total
	0.564	-1.492	0.000	1.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.892	3.007	0.001
y	3.007	-56.073	0.001
z	0.001	0.001	-48.590

Traceless
	x	y	z
x	6.439	3.007	0.001
y	3.007	-8.832	0.001
z	0.001	0.001	2.393

Polar
3z²-r²	4.786
x²-y²	10.180
xy	3.007
xz	0.001
yz	0.001

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

	x	y	z
x	12.648	0.048	0.000
y	0.048	9.883	-0.000
z	0.000	-0.000	7.853

<r²> (average value of r²) Å²

<r²>	521.145
(<r²>)^1/2	22.829

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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