CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-384.110867
Energy at 298.15K	-384.125068
HF Energy	-384.110867
Nuclear repulsion energy	372.262131

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4112	3727	121.29
2	A	3224	2922	99.83
3	A	3214	2913	62.47
4	A	3210	2910	59.50
5	A	3197	2898	0.02
6	A	3181	2883	48.53
7	A	3175	2877	1.76
8	A	3174	2877	15.96
9	A	3154	2858	32.40
10	A	3150	2855	4.59
11	A	3148	2853	49.42
12	A	3133	2840	16.74
13	A	1991	1804	383.69
14	A	1632	1479	7.75
15	A	1621	1469	3.36
16	A	1615	1463	6.27
17	A	1610	1459	0.40
18	A	1607	1457	0.44
19	A	1585	1437	17.19
20	A	1565	1419	49.86
21	A	1540	1396	4.07
22	A	1533	1390	15.44
23	A	1482	1343	42.66
24	A	1443	1308	0.99
25	A	1440	1305	0.03
26	A	1424	1291	2.72
27	A	1400	1269	0.08
28	A	1375	1246	15.27
29	A	1332	1208	0.29
30	A	1276	1157	295.81
31	A	1240	1124	2.42
32	A	1215	1102	28.33
33	A	1130	1025	1.00
34	A	1123	1018	7.29
35	A	1082	980	4.87
36	A	1052	954	1.20
37	A	981	889	2.60
38	A	930	843	1.42
39	A	925	838	7.25
40	A	825	748	4.88
41	A	782	709	6.86
42	A	696	631	39.69
43	A	690	626	92.81
44	A	560	507	36.58
45	A	546	495	20.22
46	A	433	393	1.61
47	A	324	294	1.49
48	A	263	239	0.00
49	A	241	219	2.55
50	A	148	134	0.04
51	A	122	111	0.10
52	A	105	95	1.15
53	A	64	58	0.16
54	A	44	40	0.59

Unscaled Zero Point Vibrational Energy (zpe) 41031.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 37190.6 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 HF/Def2TZVPP

A	B	C
0.25433	0.02174	0.02039

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.067	-0.222	0.000
C2	2.736	0.521	-0.000
C3	1.527	-0.410	0.000
C4	0.194	0.331	-0.000
C5	-1.001	-0.614	-0.000
C6	-2.334	0.079	-0.001
O7	-3.356	-0.774	0.000
O8	-2.522	1.244	-0.000
H9	4.904	0.466	0.000
H10	4.161	-0.855	0.876
H11	4.162	-0.856	-0.875
H12	2.686	1.171	-0.869
H13	2.685	1.171	0.868
H14	1.579	-1.062	0.870
H15	1.579	-1.062	-0.869
H16	0.134	0.980	-0.866
H17	0.134	0.980	0.865
H18	-0.988	-1.268	0.865
H19	-0.988	-1.268	-0.865
H20	-4.157	-0.271	0.001

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		1.5244	2.5473	3.9130	5.0838	6.4081	7.4441	6.7500	1.0835	1.0846	1.0846	2.1458	2.1458	2.7665	2.7665	4.2035	4.2035	5.2340	5.2340	8.2243
C2	1.5244		1.5261	2.5496	3.9059	5.0891	6.2284	5.3072	2.1687	2.1662	2.1662	1.0861	1.0861	2.1446	2.1446	2.7809	2.7809	4.2207	4.2207	6.9383
C3	2.5473	1.5261		1.5257	2.5365	3.8915	4.8967	4.3734	3.4891	2.8117	2.8117	2.1440	2.1440	1.0876	1.0876	2.1504	2.1504	2.7941	2.7941	5.6854
C4	3.9130	2.5496	1.5257		1.5235	2.5399	3.7179	2.8644	4.7125	4.2332	4.2332	2.7693	2.7693	2.1483	2.1483	1.0835	1.0835	2.1681	2.1682	4.3919
C5	5.0838	3.9059	2.5365	1.5235		1.5015	2.3604	2.4005	6.0034	5.2422	5.2422	4.1872	4.1872	2.7593	2.7593	2.1396	2.1396	1.0845	1.0845	3.1740
C6	6.4081	5.0891	3.8915	2.5399	1.5015		1.3312	1.1805	7.2482	6.6202	6.6202	5.2096	5.2096	4.1670	4.1670	2.7658	2.7658	2.0912	2.0911	1.8563
O7	7.4441	6.2284	4.8967	3.7179	2.3604	1.3312		2.1836	8.3529	7.5690	7.5692	6.4063	6.4061	5.0192	5.0195	4.0007	4.0004	2.5693	2.5697	0.9453
O8	6.7500	5.3072	4.3734	2.8644	2.4005	1.1805	2.1836		7.4663	7.0595	7.0597	5.2796	5.2794	4.7837	4.7839	2.8053	2.8048	3.0675	3.0679	2.2293
H9	1.0835	2.1687	3.4891	4.7125	6.0034	7.2482	8.3529	7.4663		1.7505	1.7505	2.4846	2.4846	3.7614	3.7614	4.8756	4.8756	6.2023	6.2023	9.0909
H10	1.0846	2.1662	2.8117	4.2332	5.2422	6.6202	7.5690	7.0595	1.7505		1.7508	3.0539	2.5071	2.5910	3.1237	4.7566	4.4266	5.1657	5.4510	8.3846
H11	1.0846	2.1662	2.8117	4.2332	5.2422	6.6202	7.5692	7.0597	1.7505	1.7508		2.5071	3.0539	3.1237	2.5910	4.4266	4.7566	5.4510	5.1658	8.3848
H12	2.1458	1.0861	2.1440	2.7693	4.1872	5.2096	6.4063	5.2796	2.4846	3.0539	2.5071		1.7370	3.0381	2.4919	2.5591	3.0913	4.7376	4.4092	7.0465
H13	2.1458	1.0861	2.1440	2.7693	4.1872	5.2096	6.4061	5.2794	2.4846	2.5071	3.0539	1.7370		2.4919	3.0381	3.0913	2.5591	4.4092	4.7377	7.0462
H14	2.7665	2.1446	1.0876	2.1483	2.7593	4.1670	5.0192	4.7837	3.7614	2.5910	3.1237	3.0381	2.4919		1.7388	3.0444	2.5016	2.5747	3.1044	5.8545
H15	2.7665	2.1446	1.0876	2.1483	2.7593	4.1670	5.0195	4.7839	3.7614	3.1237	2.5910	2.4919	3.0381	1.7388		2.5016	3.0444	3.1043	2.5748	5.8549
H16	4.2035	2.7809	2.1504	1.0835	2.1396	2.7658	4.0007	2.8053	4.8756	4.7566	4.4266	2.5591	3.0913	3.0444	2.5016		1.7312	3.0505	2.5123	4.5524
H17	4.2035	2.7809	2.1504	1.0835	2.1396	2.7658	4.0004	2.8048	4.8756	4.4266	4.7566	3.0913	2.5591	2.5016	3.0444	1.7312		2.5123	3.0506	4.5519
H18	5.2340	4.2207	2.7941	2.1681	1.0845	2.0912	2.5693	3.0675	6.2023	5.1657	5.4510	4.7376	4.4092	2.5747	3.1043	3.0505	2.5123		1.7297	3.4326
H19	5.2340	4.2207	2.7941	2.1682	1.0845	2.0911	2.5697	3.0679	6.2023	5.4510	5.1658	4.4092	4.7377	3.1044	2.5748	2.5123	3.0506	1.7297		3.4332
H20	8.2243	6.9383	5.6854	4.3919	3.1740	1.8563	0.9453	2.2293	9.0909	8.3846	8.3848	7.0465	7.0462	5.8545	5.8549	4.5524	4.5519	3.4326	3.4332

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	113.242	C1	C2	H12	109.416
C1	C2	H13	109.416	C2	C1	H9	111.404
C2	C1	H10	111.129	C2	C1	H11	111.129
C2	C3	C4	113.325	C2	C3	H14	109.126
C2	C3	H15	109.126	C3	C2	H12	109.166
C3	C2	H13	109.165	C3	C4	C5	112.581
C3	C4	H16	109.847	C3	C4	H17	109.847
C4	C3	H14	109.439	C4	C3	H15	109.439
C4	C5	C6	114.204	C4	C5	H18	111.364
C4	C5	H19	111.367	C5	C4	H16	109.152
C5	C4	H17	109.153	C5	C6	O7	112.731
C5	C6	O8	126.613	C6	C5	H18	106.822
C6	C5	H19	106.813	C6	O7	H20	108.064
O7	C6	O8	120.656	H9	C1	H10	107.686
H9	C1	H11	107.686	H10	C1	H11	107.626
H12	C2	H13	106.193	H14	C3	H15	106.135
H16	C4	H17	106.046	H18	C5	H19	105.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.023
3	C	-0.058
4	C	-0.026
5	C	-0.102
6	C	0.482
7	O	-0.377
8	O	-0.450
9	H	0.062
10	H	0.047
11	H	0.047
12	H	0.031
13	H	0.031
14	H	0.031
15	H	0.031
16	H	0.045
17	H	0.045
18	H	0.069
19	H	0.069
20	H	0.234

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

	x	y	z	Total
	0.445	-1.645	0.000	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.078	3.688	-0.001
y	3.688	-55.953	0.001
z	-0.001	0.001	-49.008

Traceless
	x	y	z
x	5.402	3.688	-0.001
y	3.688	-7.909	0.001
z	-0.001	0.001	2.507

Polar
3z²-r²	5.015
x²-y²	8.874
xy	3.688
xz	-0.001
yz	0.001

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

	x	y	z
x	13.211	-0.019	0.000
y	-0.019	10.544	-0.000
z	0.000	-0.000	8.953

<r²> (average value of r²) Å²

<r²>	507.677
(<r²>)^1/2	22.532

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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