CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-386.244879
Energy at 298.15K	-386.258634
HF Energy	-386.244879
Nuclear repulsion energy	370.301405

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3559	54.58
2	A	3151	2988	36.36
3	A	3144	2982	66.61
4	A	3135	2973	29.73
5	A	3111	2950	1.84
6	A	3101	2941	18.52
7	A	3086	2927	36.72
8	A	3075	2916	4.79
9	A	3075	2916	3.17
10	A	3069	2911	36.40
11	A	3061	2903	29.75
12	A	3044	2886	13.75
13	A	1882	1785	259.39
14	A	1543	1463	6.76
15	A	1533	1454	7.71
16	A	1532	1453	3.29
17	A	1521	1442	0.54
18	A	1517	1439	0.93
19	A	1492	1414	16.33
20	A	1460	1384	64.00
21	A	1444	1369	5.34
22	A	1434	1360	10.63
23	A	1388	1316	30.55
24	A	1356	1286	0.73
25	A	1348	1279	0.09
26	A	1333	1264	0.47
27	A	1312	1244	0.08
28	A	1279	1213	23.22
29	A	1243	1179	0.02
30	A	1193	1132	217.58
31	A	1151	1091	1.56
32	A	1147	1088	35.51
33	A	1096	1039	3.75
34	A	1088	1032	3.93
35	A	1046	992	10.51
36	A	988	937	0.46
37	A	935	887	7.02
38	A	890	844	2.70
39	A	866	821	7.88
40	A	773	733	4.86
41	A	738	700	14.00
42	A	684	649	93.96
43	A	642	608	31.37
44	A	529	501	21.08
45	A	511	485	22.96
46	A	405	384	1.13
47	A	308	292	1.75
48	A	248	236	0.01
49	A	225	214	2.13
50	A	141	134	0.01
51	A	118	112	0.16
52	A	98	92	0.94
53	A	61	57	0.04
54	A	38	36	0.28

Unscaled Zero Point Vibrational Energy (zpe) 39170.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 37145.6 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 mPW1PW91/6-31G*

A	B	C
0.24782	0.02173	0.02035

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.060	-0.215	0.000
C2	2.726	0.522	-0.000
C3	1.523	-0.418	0.000
C4	0.187	0.318	-0.000
C5	-1.003	-0.630	0.000
C6	-2.328	0.084	-0.000
O7	-3.360	-0.786	0.000
O8	-2.493	1.280	-0.000
H9	4.903	0.483	-0.000
H10	4.159	-0.855	0.884
H11	4.159	-0.856	-0.883
H12	2.669	1.180	-0.877
H13	2.669	1.180	0.876
H14	1.579	-1.078	0.877
H15	1.579	-1.078	-0.877
H16	0.122	0.976	-0.874
H17	0.122	0.976	0.873
H18	-0.983	-1.296	0.872
H19	-0.983	-1.296	-0.872
H20	-4.166	-0.244	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		1.5244	2.5451	3.9097	5.0801	6.3957	7.4421	6.7214	1.0941	1.0953	1.0953	2.1562	2.1562	2.7691	2.7691	4.2064	4.2064	5.2312	5.2312	8.2262
C2	1.5244		1.5266	2.5469	3.9027	5.0733	6.2248	5.2734	2.1770	2.1750	2.1750	1.0975	1.0975	2.1548	2.1548	2.7840	2.7840	4.2217	4.2217	6.9342
C3	2.5451	1.5266		1.5257	2.5349	3.8843	4.8970	4.3604	3.4975	2.8140	2.8140	2.1532	2.1532	1.0989	1.0989	2.1615	2.1615	2.7952	2.7952	5.6918
C4	3.9097	2.5469	1.5257		1.5218	2.5264	3.7150	2.8472	4.7183	4.2348	4.2348	2.7698	2.7698	2.1581	2.1581	1.0957	1.0957	2.1761	2.1761	4.3892
C5	5.0801	3.9027	2.5349	1.5218		1.5059	2.3622	2.4228	6.0094	5.2417	5.2417	4.1869	4.1869	2.7637	2.7637	2.1470	2.1470	1.0970	1.0970	3.1866
C6	6.3957	5.0733	3.8843	2.5264	1.5059		1.3496	1.2073	7.2420	6.6144	6.6144	5.1910	5.1910	4.1703	4.1703	2.7502	2.7501	2.1151	2.1151	1.8665
O7	7.4421	6.2248	4.8970	3.7150	2.3622	1.3496		2.2410	8.3594	7.5710	7.5710	6.4020	6.4020	5.0251	5.0251	3.9991	3.9991	2.5822	2.5822	0.9716
O8	6.7214	5.2734	4.3604	2.8472	2.4228	1.2073	2.2410		7.4381	7.0417	7.0418	5.2369	5.2368	4.7866	4.7868	2.7735	2.7733	3.1102	3.1104	2.2631
H9	1.0941	2.1770	3.4975	4.7183	6.0094	7.2420	8.3594	7.4381		1.7675	1.7675	2.4982	2.4983	3.7748	3.7748	4.8848	4.8848	6.2103	6.2104	9.0975
H10	1.0953	2.1750	2.8140	4.2348	5.2417	6.6144	7.5710	7.0417	1.7675		1.7667	3.0754	2.5222	2.5892	3.1310	4.7687	4.4332	5.1612	5.4516	8.3940
H11	1.0953	2.1750	2.8140	4.2348	5.2417	6.6144	7.5710	7.0418	1.7675	1.7667		2.5222	3.0754	3.1310	2.5892	4.4332	4.7687	5.4515	5.1613	8.3940
H12	2.1562	1.0975	2.1532	2.7698	4.1869	5.1910	6.4020	5.2369	2.4982	3.0754	2.5222		1.7528	3.0596	2.5072	2.5556	3.0974	4.7464	4.4127	7.0367
H13	2.1562	1.0975	2.1532	2.7698	4.1869	5.1910	6.4020	5.2368	2.4983	2.5222	3.0754	1.7528		2.5072	3.0596	3.0974	2.5556	4.4127	4.7464	7.0367
H14	2.7691	2.1548	1.0989	2.1581	2.7637	4.1703	5.0251	4.7866	3.7748	2.5892	3.1310	3.0596	2.5072		1.7543	3.0675	2.5188	2.5720	3.1104	5.8715
H15	2.7691	2.1548	1.0989	2.1581	2.7637	4.1703	5.0251	4.7868	3.7748	3.1310	2.5892	2.5072	3.0596	1.7543		2.5188	3.0675	3.1104	2.5720	5.8715
H16	4.2064	2.7840	2.1615	1.0957	2.1470	2.7502	3.9991	2.7735	4.8848	4.7687	4.4332	2.5556	3.0974	3.0675	2.5188		1.7474	3.0710	2.5266	4.5428
H17	4.2064	2.7840	2.1615	1.0957	2.1470	2.7501	3.9991	2.7733	4.8848	4.4332	4.7687	3.0974	2.5556	2.5188	3.0675	1.7474		2.5267	3.0710	4.5427
H18	5.2312	4.2217	2.7952	2.1761	1.0970	2.1151	2.5822	3.1102	6.2103	5.1612	5.4515	4.7464	4.4127	2.5720	3.1104	3.0710	2.5267		1.7438	3.4635
H19	5.2312	4.2217	2.7952	2.1761	1.0970	2.1151	2.5822	3.1104	6.2104	5.4516	5.1613	4.4127	4.7464	3.1104	2.5720	2.5266	3.0710	1.7438		3.4635
H20	8.2262	6.9342	5.6918	4.3892	3.1866	1.8665	0.9716	2.2631	9.0975	8.3940	8.3940	7.0367	7.0367	5.8715	5.8715	4.5428	4.5427	3.4635	3.4635

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	113.068	C1	C2	H12	109.578
C1	C2	H13	109.578	C2	C1	H9	111.428
C2	C1	H10	111.191	C2	C1	H11	111.191
C2	C3	C4	113.114	C2	C3	H14	109.232
C2	C3	H15	109.232	C3	C2	H12	109.191
C3	C2	H13	109.191	C3	C4	C5	112.568
C3	C4	H16	110.004	C3	C4	H17	110.005
C4	C3	H14	109.548	C4	C3	H15	109.548
C4	C5	C6	113.115	C4	C5	H18	111.361
C4	C5	H19	111.362	C5	C4	H16	109.135
C5	C4	H17	109.135	C5	C6	O7	111.521
C5	C6	O8	126.143	C6	C5	H18	107.664
C6	C5	H19	107.664	C6	O7	H20	105.899
O7	C6	O8	122.335	H9	C1	H10	107.665
H9	C1	H11	107.665	H10	C1	H11	107.512
H12	C2	H13	105.988	H14	C3	H15	105.914
H16	C4	H17	105.762	H18	C5	H19	105.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.316
3	C	-0.314
4	C	-0.315
5	C	-0.427
6	C	0.598
7	O	-0.590
8	O	-0.472
9	H	0.172
10	H	0.168
11	H	0.168
12	H	0.165
13	H	0.165
14	H	0.158
15	H	0.158
16	H	0.182
17	H	0.182
18	H	0.206
19	H	0.206
20	H	0.424

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

	x	y	z	Total
	0.214	-1.387	0.000	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.871	2.687	-0.000
y	2.687	-54.186	0.001
z	-0.000	0.001	-48.226

Traceless
	x	y	z
x	6.335	2.687	-0.000
y	2.687	-7.637	0.001
z	-0.000	0.001	1.303

Polar
3z²-r²	2.605
x²-y²	9.315
xy	2.687
xz	-0.000
yz	0.001

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

	x	y	z
x	12.559	0.043	0.000
y	0.043	9.784	-0.000
z	0.000	-0.000	8.103

<r²> (average value of r²) Å²

<r²>	507.929
(<r²>)^1/2	22.537

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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