CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-386.013183
Energy at 298.15K	-386.026692
HF Energy	-386.013183
Nuclear repulsion energy	368.390555

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3588	41.11
2	A	3037	3000	33.62
3	A	3028	2991	56.86
4	A	3016	2980	30.14
5	A	2991	2955	4.02
6	A	2983	2947	12.71
7	A	2975	2939	37.85
8	A	2963	2927	3.38
9	A	2962	2926	38.27
10	A	2957	2921	4.47
11	A	2951	2915	26.59
12	A	2932	2896	12.85
13	A	1758	1736	246.05
14	A	1460	1442	9.64
15	A	1449	1432	2.97
16	A	1447	1430	7.70
17	A	1437	1420	0.50
18	A	1432	1415	0.31
19	A	1404	1387	16.02
20	A	1365	1348	26.46
21	A	1360	1343	21.35
22	A	1349	1333	2.93
23	A	1313	1297	28.49
24	A	1291	1276	0.62
25	A	1284	1269	0.15
26	A	1264	1248	0.29
27	A	1249	1234	0.05
28	A	1218	1203	10.68
29	A	1184	1170	0.03
30	A	1119	1106	103.26
31	A	1095	1082	0.67
32	A	1080	1067	143.34
33	A	1051	1039	11.64
34	A	1043	1030	14.93
35	A	999	987	19.29
36	A	943	932	0.16
37	A	894	883	4.97
38	A	847	837	2.79
39	A	827	817	4.81
40	A	741	733	2.27
41	A	711	703	10.40
42	A	646	638	71.40
43	A	611	604	20.76
44	A	509	503	21.11
45	A	492	486	21.31
46	A	391	386	0.89
47	A	297	294	1.52
48	A	238	235	0.01
49	A	217	214	1.96
50	A	135	133	0.02
51	A	119	118	0.15
52	A	93	92	0.97
53	A	57	57	0.07
54	A	40	40	0.36

Unscaled Zero Point Vibrational Energy (zpe) 37443.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 36990.0 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 PBEPBE/Def2TZVPP

A	B	C
0.24464	0.02151	0.02014

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.085	-0.221	0.000
C2	2.747	0.522	-0.000
C3	1.534	-0.415	-0.000
C4	0.193	0.325	-0.000
C5	-1.006	-0.622	-0.001
C6	-2.343	0.085	-0.001
O7	-3.381	-0.802	0.001
O8	-2.522	1.286	0.000
H9	4.935	0.475	0.000
H10	4.181	-0.864	0.888
H11	4.181	-0.865	-0.886
H12	2.691	1.183	-0.880
H13	2.691	1.183	0.880
H14	1.589	-1.077	0.881
H15	1.590	-1.078	-0.881
H16	0.131	0.987	-0.878
H17	0.131	0.987	0.877
H18	-0.984	-1.291	0.875
H19	-0.984	-1.292	-0.876
H20	-4.197	-0.262	0.002

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		1.5308	2.5580	3.9299	5.1065	6.4354	7.4888	6.7767	1.0988	1.0999	1.0999	2.1658	2.1658	2.7818	2.7818	4.2267	4.2267	5.2540	5.2541	8.2820
C2	1.5308		1.5320	2.5610	3.9230	5.1086	6.2694	5.3237	2.1889	2.1830	2.1830	1.1023	1.1023	2.1620	2.1620	2.7981	2.7981	4.2393	4.2394	6.9877
C3	2.5580	1.5320		1.5318	2.5486	3.9095	4.9309	4.3985	3.5152	2.8270	2.8270	2.1600	2.1600	1.1040	1.1040	2.1689	2.1689	2.8065	2.8065	5.7333
C4	3.9299	2.5610	1.5318		1.5283	2.5478	3.7481	2.8802	4.7442	4.2547	4.2547	2.7836	2.7836	2.1664	2.1664	1.1005	1.1005	2.1833	2.1833	4.4293
C5	5.1065	3.9230	2.5486	1.5283		1.5128	2.3823	2.4376	6.0413	5.2673	5.2673	4.2070	4.2070	2.7781	2.7781	2.1565	2.1565	1.1021	1.1021	3.2114
C6	6.4354	5.1086	3.9095	2.5478	1.5128		1.3652	1.2149	7.2887	6.6519	6.6519	5.2271	5.2271	4.1942	4.1941	2.7755	2.7756	2.1233	2.1231	1.8858
O7	7.4888	6.2694	4.9309	3.7481	2.3823	1.3652		2.2583	8.4138	7.6139	7.6143	6.4490	6.4485	5.0553	5.0559	4.0382	4.0374	2.5982	2.5993	0.9783
O8	6.7767	5.3237	4.3985	2.8802	2.4376	1.2149	2.2583		7.5010	7.0947	7.0950	5.2877	5.2873	4.8232	4.8237	2.8104	2.8095	3.1266	3.1273	2.2809
H9	1.0988	2.1889	3.5152	4.7442	6.0413	7.2887	8.4138	7.5010		1.7748	1.7748	2.5126	2.5126	3.7922	3.7922	4.9106	4.9106	6.2386	6.2387	9.1616
H10	1.0999	2.1830	2.8270	4.2547	5.2673	6.6519	7.6139	7.0947	1.7748		1.7741	3.0880	2.5323	2.6001	3.1444	4.7898	4.4530	5.1821	5.4737	8.4456
H11	1.0999	2.1830	2.8270	4.2547	5.2673	6.6519	7.6143	7.0950	1.7748	1.7741		2.5323	3.0880	3.1444	2.6001	4.4530	4.7898	5.4736	5.1822	8.4462
H12	2.1658	1.1023	2.1600	2.7836	4.2070	5.2271	6.4490	5.2877	2.5126	3.0880	2.5323		1.7604	3.0703	2.5148	2.5676	3.1116	4.7654	4.4304	7.0929
H13	2.1658	1.1023	2.1600	2.7836	4.2070	5.2271	6.4485	5.2873	2.5126	2.5323	3.0880	1.7604		2.5148	3.0703	3.1116	2.5676	4.4303	4.7655	7.0921
H14	2.7818	2.1620	1.1040	2.1664	2.7781	4.1942	5.0553	4.8232	3.7922	2.6001	3.1444	3.0703	2.5148		1.7623	3.0791	2.5276	2.5820	3.1228	5.9090
H15	2.7818	2.1620	1.1040	2.1664	2.7781	4.1941	5.0559	4.8237	3.7922	3.1444	2.6001	2.5148	3.0703	1.7623		2.5276	3.0791	3.1228	2.5820	5.9099
H16	4.2267	2.7981	2.1689	1.1005	2.1565	2.7755	4.0382	2.8104	4.9106	4.7898	4.4530	2.5676	3.1116	3.0791	2.5276		1.7548	3.0831	2.5364	4.5894
H17	4.2267	2.7981	2.1689	1.1005	2.1565	2.7756	4.0374	2.8095	4.9106	4.4530	4.7898	3.1116	2.5676	2.5276	3.0791	1.7548		2.5364	3.0831	4.5882
H18	5.2540	4.2393	2.8065	2.1833	1.1021	2.1233	2.5982	3.1266	6.2386	5.1821	5.4736	4.7654	4.4303	2.5820	3.1228	3.0831	2.5364		1.7506	3.4850
H19	5.2541	4.2394	2.8065	2.1833	1.1021	2.1231	2.5993	3.1273	6.2387	5.4737	5.1822	4.4304	4.7655	3.1228	2.5820	2.5364	3.0831	1.7506		3.4864
H20	8.2820	6.9877	5.7333	4.4293	3.2114	1.8858	0.9783	2.2809	9.1616	8.4456	8.4462	7.0929	7.0921	5.9090	5.9099	4.5894	4.5882	3.4850	3.4864

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	113.265	C1	C2	H12	109.605
C1	C2	H13	109.605	C2	C1	H9	111.643
C2	C1	H10	111.099	C2	C1	H11	111.099
C2	C3	C4	113.415	C2	C3	H14	109.129
C2	C3	H15	109.129	C3	C2	H12	109.065
C3	C2	H13	109.065	C3	C4	C5	112.780
C3	C4	H16	109.884	C3	C4	H17	109.884
C4	C3	H14	109.490	C4	C3	H15	109.490
C4	C5	C6	113.815	C4	C5	H18	111.162
C4	C5	H19	111.165	C5	C4	H16	109.152
C5	C4	H17	109.153	C5	C6	O7	111.639
C5	C6	O8	126.320	C6	C5	H18	107.543
C6	C5	H19	107.536	C6	O7	H20	105.982
O7	C6	O8	122.041	H9	C1	H10	107.650
H9	C1	H11	107.650	H10	C1	H11	107.510
H12	C2	H13	105.974	H14	C3	H15	105.913
H16	C4	H17	105.740	H18	C5	H19	105.163

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.258
2	C	-0.081
3	C	-0.091
4	C	-0.069
5	C	-0.140
6	C	0.205
7	O	-0.234
8	O	-0.276
9	H	0.082
10	H	0.074
11	H	0.074
12	H	0.056
13	H	0.056
14	H	0.048
15	H	0.048
16	H	0.062
17	H	0.062
18	H	0.087
19	H	0.087
20	H	0.206

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

	x	y	z	Total
	0.402	-1.416	0.000	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.169	3.139	-0.000
y	3.139	-55.666	0.001
z	-0.000	0.001	-49.553

Traceless
	x	y	z
x	5.440	3.139	-0.000
y	3.139	-7.305	0.001
z	-0.000	0.001	1.865

Polar
3z²-r²	3.730
x²-y²	8.497
xy	3.139
xz	-0.000
yz	0.001

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

	x	y	z
x	15.839	0.031	0.000
y	0.031	11.856	-0.000
z	0.000	-0.000	9.812

<r²> (average value of r²) Å²

<r²>	513.845
(<r²>)^1/2	22.668

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

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

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