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	-386.264913
Energy at 298.15K	-386.278665
HF Energy	-386.264913
Nuclear repulsion energy	370.443430

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	3822	3636	58.26
2	A	3151	2998	34.22
3	A	3144	2991	60.75
4	A	3134	2982	29.60
5	A	3110	2960	1.85
6	A	3101	2950	18.29
7	A	3083	2934	35.27
8	A	3075	2926	4.89
9	A	3073	2924	3.03
10	A	3065	2916	36.90
11	A	3058	2910	27.90
12	A	3041	2893	13.69
13	A	1880	1789	258.37
14	A	1525	1451	6.34
15	A	1515	1442	7.26
16	A	1515	1441	3.62
17	A	1504	1431	0.47
18	A	1500	1428	1.01
19	A	1473	1401	17.10
20	A	1452	1382	77.09
21	A	1429	1360	3.07
22	A	1423	1354	11.35
23	A	1378	1311	29.35
24	A	1346	1280	0.68
25	A	1337	1272	0.09
26	A	1322	1257	0.32
27	A	1301	1238	0.08
28	A	1267	1206	23.85
29	A	1233	1173	0.01
30	A	1187	1129	207.46
31	A	1141	1086	37.66
32	A	1141	1086	1.55
33	A	1092	1039	4.29
34	A	1084	1031	3.04
35	A	1042	991	10.09
36	A	981	933	0.47
37	A	932	886	7.89
38	A	888	845	2.91
39	A	861	819	7.98
40	A	769	732	4.66
41	A	734	699	13.63
42	A	678	645	90.93
43	A	641	610	31.66
44	A	526	500	21.86
45	A	511	486	23.00
46	A	405	385	1.13
47	A	308	293	1.70
48	A	248	236	0.01
49	A	225	214	2.19
50	A	140	133	0.02
51	A	118	113	0.16
52	A	97	92	0.98
53	A	60	57	0.03
54	A	36	34	0.31

Unscaled Zero Point Vibrational Energy (zpe) 39049.0 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 37155.1 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 mPW1PW91/6-31G**

A	B	C
0.24811	0.02173	0.02036

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	0.521	-0.000
C3	1.523	-0.418	0.000
C4	0.187	0.317	-0.000
C5	-1.003	-0.630	0.000
C6	-2.328	0.084	-0.000
O7	-3.360	-0.785	0.000
O8	-2.491	1.280	-0.000
H9	4.901	0.483	-0.000
H10	4.159	-0.854	0.883
H11	4.159	-0.855	-0.882
H12	2.668	1.179	-0.876
H13	2.668	1.179	0.875
H14	1.579	-1.078	0.876
H15	1.579	-1.078	-0.876
H16	0.121	0.975	-0.873
H17	0.121	0.976	0.872
H18	-0.986	-1.295	0.871
H19	-0.986	-1.296	-0.871
H20	-4.162	-0.245	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		1.5239	2.5451	3.9094	5.0801	6.3952	7.4415	6.7194	1.0929	1.0943	1.0943	2.1555	2.1555	2.7689	2.7689	4.2062	4.2062	5.2331	5.2331	8.2224
C2	1.5239		1.5262	2.5468	3.9024	5.0727	6.2239	5.2716	2.1762	2.1740	2.1740	1.0967	1.0967	2.1539	2.1539	2.7840	2.7840	4.2228	4.2229	6.9304
C3	2.5451	1.5262		1.5252	2.5349	3.8838	4.8964	4.3586	3.4966	2.8140	2.8140	2.1520	2.1520	1.0982	1.0982	2.1608	2.1609	2.7966	2.7967	5.6880
C4	3.9094	2.5468	1.5252		1.5212	2.5260	3.7141	2.8458	4.7174	4.2345	4.2345	2.7690	2.7690	2.1571	2.1571	1.0949	1.0949	2.1760	2.1760	4.3855
C5	5.0801	3.9024	2.5349	1.5212		1.5052	2.3617	2.4214	6.0085	5.2421	5.2421	4.1858	4.1859	2.7635	2.7635	2.1456	2.1456	1.0962	1.0962	3.1828
C6	6.3952	5.0727	3.8838	2.5260	1.5052		1.3486	1.2075	7.2407	6.6141	6.6141	5.1898	5.1898	4.1696	4.1696	2.7489	2.7489	2.1126	2.1126	1.8633
O7	7.4415	6.2239	4.8964	3.7141	2.3617	1.3486		2.2404	8.3579	7.5709	7.5709	6.4003	6.4003	5.0246	5.0246	3.9972	3.9972	2.5798	2.5798	0.9677
O8	6.7194	5.2716	4.3586	2.8458	2.4214	1.2075	2.2404		7.4354	7.0400	7.0400	5.2343	5.2342	4.7849	4.7850	2.7710	2.7709	3.1077	3.1078	2.2623
H9	1.0929	2.1762	3.4966	4.7174	6.0085	7.2407	8.3579	7.4354		1.7654	1.7654	2.4976	2.4976	3.7736	3.7736	4.8842	4.8842	6.2111	6.2112	9.0930
H10	1.0943	2.1740	2.8140	4.2345	5.2421	6.6141	7.5709	7.0400	1.7654		1.7647	3.0738	2.5216	2.5897	3.1304	4.7681	4.4333	5.1638	5.4535	8.3905
H11	1.0943	2.1740	2.8140	4.2345	5.2421	6.6141	7.5709	7.0400	1.7654	1.7647		2.5216	3.0738	3.1304	2.5897	4.4333	4.7681	5.4534	5.1639	8.3906
H12	2.1555	1.0967	2.1520	2.7690	4.1858	5.1898	6.4003	5.2343	2.4976	3.0738	2.5216		1.7509	3.0578	2.5063	2.5555	3.0962	4.7463	4.4133	7.0325
H13	2.1555	1.0967	2.1520	2.7690	4.1859	5.1898	6.4003	5.2342	2.4976	2.5216	3.0738	1.7509		2.5063	3.0578	3.0962	2.5555	4.4133	4.7463	7.0324
H14	2.7689	2.1539	1.0982	2.1571	2.7635	4.1696	5.0246	4.7849	3.7736	2.5897	3.1304	3.0578	2.5063		1.7524	3.0661	2.5184	2.5741	3.1112	5.8676
H15	2.7689	2.1539	1.0982	2.1571	2.7635	4.1696	5.0246	4.7850	3.7736	3.1304	2.5897	2.5063	3.0578	1.7524		2.5184	3.0661	3.1112	2.5741	5.8676
H16	4.2062	2.7840	2.1608	1.0949	2.1456	2.7489	3.9972	2.7710	4.8842	4.7681	4.4333	2.5555	3.0962	3.0661	2.5184		1.7453	3.0696	2.5262	4.5387
H17	4.2062	2.7840	2.1609	1.0949	2.1456	2.7489	3.9972	2.7709	4.8842	4.4333	4.7681	3.0962	2.5555	2.5184	3.0661	1.7453		2.5262	3.0696	4.5386
H18	5.2331	4.2228	2.7966	2.1760	1.0962	2.1126	2.5798	3.1077	6.2111	5.1638	5.4534	4.7463	4.4133	2.5741	3.1112	3.0696	2.5262		1.7423	3.4575
H19	5.2331	4.2229	2.7967	2.1760	1.0962	2.1126	2.5798	3.1078	6.2112	5.4535	5.1639	4.4133	4.7463	3.1112	2.5741	2.5262	3.0696	1.7423		3.4576
H20	8.2224	6.9304	5.6880	4.3855	3.1828	1.8633	0.9677	2.2623	9.0930	8.3905	8.3906	7.0325	7.0324	5.8676	5.8676	4.5387	4.5386	3.4575	3.4576

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	113.119	C1	C2	H12	109.597
C1	C2	H13	109.597	C2	C1	H9	111.468
C2	C1	H10	111.209	C2	C1	H11	111.209
C2	C3	C4	113.156	C2	C3	H14	109.233
C2	C3	H15	109.233	C3	C2	H12	109.173
C3	C2	H13	109.173	C3	C4	C5	112.629
C3	C4	H16	110.032	C3	C4	H17	110.032
C4	C3	H14	109.550	C4	C3	H15	109.550
C4	C5	C6	113.161	C4	C5	H18	111.440
C4	C5	H19	111.441	C5	C4	H16	109.107
C5	C4	H17	109.107	C5	C6	O7	111.584
C5	C6	O8	126.061	C6	C5	H18	107.564
C6	C5	H19	107.565	C6	O7	H20	105.940
O7	C6	O8	122.355	H9	C1	H10	107.641
H9	C1	H11	107.641	H10	C1	H11	107.478
H12	C2	H13	105.928	H14	C3	H15	105.859
H16	C4	H17	105.692	H18	C5	H19	105.253

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.397
2	C	-0.246
3	C	-0.238
4	C	-0.236
5	C	-0.335
6	C	0.589
7	O	-0.506
8	O	-0.475
9	H	0.131
10	H	0.130
11	H	0.130
12	H	0.128
13	H	0.128
14	H	0.121
15	H	0.121
16	H	0.144
17	H	0.144
18	H	0.167
19	H	0.167
20	H	0.336

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

	x	y	z	Total
	0.219	-1.412	0.000	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.764	2.748	-0.000
y	2.748	-54.093	0.001
z	-0.000	0.001	-48.249

Traceless
	x	y	z
x	6.408	2.748	-0.000
y	2.748	-7.587	0.001
z	-0.000	0.001	1.179

Polar
3z²-r²	2.358
x²-y²	9.330
xy	2.748
xz	-0.000
yz	0.001

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

	x	y	z
x	12.752	0.044	0.000
y	0.044	9.883	-0.000
z	0.000	-0.000	8.201

<r²> (average value of r²) Å²

<r²>	507.692
(<r²>)^1/2	22.532

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)