CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-386.333052
Energy at 298.15K	-386.346843
HF Energy	-386.333052
Nuclear repulsion energy	370.965693

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3619	38.76
2	A	3127	2984	45.48
3	A	3121	2979	106.84
4	A	3116	2973	14.05
5	A	3091	2950	1.78
6	A	3079	2939	17.85
7	A	3071	2931	45.36
8	A	3062	2923	2.30
9	A	3053	2914	4.73
10	A	3050	2911	43.20
11	A	3044	2906	33.44
12	A	3028	2890	14.77
13	A	1866	1781	285.38
14	A	1529	1459	11.58
15	A	1521	1451	9.85
16	A	1518	1449	5.12
17	A	1506	1437	0.75
18	A	1501	1432	0.40
19	A	1477	1409	18.03
20	A	1450	1384	56.57
21	A	1429	1364	6.67
22	A	1423	1358	10.06
23	A	1379	1316	23.05
24	A	1356	1294	0.89
25	A	1350	1288	0.05
26	A	1329	1268	2.88
27	A	1310	1251	0.09
28	A	1277	1219	39.22
29	A	1238	1181	0.06
30	A	1188	1134	225.77
31	A	1150	1098	1.42
32	A	1143	1091	41.89
33	A	1092	1042	4.52
34	A	1085	1035	5.07
35	A	1042	994	11.15
36	A	986	941	0.53
37	A	932	890	6.69
38	A	888	847	2.54
39	A	864	824	8.51
40	A	769	734	7.10
41	A	732	699	16.83
42	A	688	657	95.73
43	A	647	618	31.50
44	A	533	508	23.89
45	A	514	490	22.84
46	A	406	388	0.99
47	A	308	294	1.77
48	A	246	235	0.00
49	A	226	215	2.07
50	A	140	134	0.02
51	A	118	112	0.18
52	A	97	93	0.91
53	A	61	58	0.02
54	A	37	35	0.30

Unscaled Zero Point Vibrational Energy (zpe) 38990.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 37212.4 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 mPW1PW91/6-311G*

A	B	C
0.24913	0.02178	0.02040

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.055	-0.217	0.000
C2	2.723	0.520	-0.000
C3	1.521	-0.416	0.000
C4	0.188	0.321	-0.000
C5	-1.001	-0.624	0.000
C6	-2.326	0.086	-0.000
O7	-3.352	-0.787	0.000
O8	-2.495	1.275	-0.000
H9	4.898	0.478	-0.000
H10	4.156	-0.856	0.881
H11	4.156	-0.857	-0.881
H12	2.668	1.179	-0.874
H13	2.668	1.179	0.874
H14	1.576	-1.076	0.875
H15	1.576	-1.076	-0.875
H16	0.124	0.980	-0.871
H17	0.124	0.980	0.871
H18	-0.983	-1.290	0.869
H19	-0.983	-1.291	-0.869
H20	-4.163	-0.265	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		1.5220	2.5423	3.9047	5.0728	6.3882	7.4288	6.7180	1.0922	1.0935	1.0935	2.1532	2.1532	2.7658	2.7658	4.2004	4.2004	5.2238	5.2238	8.2185
C2	1.5220		1.5241	2.5435	3.8965	5.0681	6.2143	5.2729	2.1750	2.1735	2.1735	1.0959	1.0959	2.1517	2.1517	2.7797	2.7797	4.2153	4.2154	6.9313
C3	2.5423	1.5241		1.5232	2.5306	3.8792	4.8866	4.3572	3.4936	2.8137	2.8137	2.1503	2.1503	1.0974	1.0974	2.1582	2.1582	2.7905	2.7905	5.6860
C4	3.9047	2.5435	1.5232		1.5190	2.5247	3.7090	2.8473	4.7129	4.2323	4.2323	2.7661	2.7661	2.1552	2.1552	1.0940	1.0940	2.1732	2.1732	4.3903
C5	5.0728	3.8965	2.5306	1.5190		1.5028	2.3561	2.4161	6.0014	5.2375	5.2375	4.1807	4.1807	2.7590	2.7590	2.1445	2.1445	1.0952	1.0952	3.1823
C6	6.3882	5.0681	3.8792	2.5247	1.5028		1.3470	1.2011	7.2346	6.6093	6.6093	5.1864	5.1864	4.1641	4.1642	2.7499	2.7499	2.1102	2.1102	1.8705
O7	7.4288	6.2143	4.8866	3.7090	2.3561	1.3470		2.2330	8.3462	7.5599	7.5599	6.3928	6.3928	5.0131	5.0131	3.9956	3.9956	2.5730	2.5730	0.9651
O8	6.7180	5.2729	4.3572	2.8473	2.4161	1.2011	2.2330		7.4360	7.0399	7.0399	5.2375	5.2374	4.7818	4.7819	2.7762	2.7760	3.1020	3.1022	2.2701
H9	1.0922	2.1750	3.4936	4.7129	6.0014	7.2346	8.3462	7.4360		1.7625	1.7625	2.4957	2.4957	3.7704	3.7704	4.8786	4.8786	6.2020	6.2021	9.0917
H10	1.0935	2.1735	2.8137	4.2323	5.2375	6.6093	7.5599	7.0399	1.7625		1.7624	3.0721	2.5213	2.5897	3.1289	4.7645	4.4306	5.1574	5.4462	8.3870
H11	1.0935	2.1735	2.8137	4.2323	5.2375	6.6093	7.5599	7.0399	1.7625	1.7624		2.5213	3.0721	3.1289	2.5897	4.4306	4.7645	5.4462	5.1574	8.3870
H12	2.1532	1.0959	2.1503	2.7661	4.1807	5.1864	6.3928	5.2375	2.4957	3.0721	2.5213		1.7480	3.0555	2.5054	2.5516	3.0912	4.7396	4.4075	7.0367
H13	2.1532	1.0959	2.1503	2.7661	4.1807	5.1864	6.3928	5.2374	2.4957	2.5213	3.0721	1.7480		2.5055	3.0555	3.0912	2.5516	4.4075	4.7396	7.0367
H14	2.7658	2.1517	1.0974	2.1552	2.7590	4.1641	5.0131	4.7818	3.7704	2.5897	3.1289	3.0555	2.5055		1.7497	3.0633	2.5171	2.5677	3.1039	5.8619
H15	2.7658	2.1517	1.0974	2.1552	2.7590	4.1642	5.0131	4.7819	3.7704	3.1289	2.5897	2.5054	3.0555	1.7497		2.5171	3.0633	3.1039	2.5677	5.8620
H16	4.2004	2.7797	2.1582	1.0940	2.1445	2.7499	3.9956	2.7762	4.8786	4.7645	4.4306	2.5516	3.0912	3.0633	2.5171		1.7421	3.0673	2.5260	4.5488
H17	4.2004	2.7797	2.1582	1.0940	2.1445	2.7499	3.9956	2.7760	4.8786	4.4306	4.7645	3.0912	2.5516	2.5171	3.0633	1.7421		2.5260	3.0673	4.5487
H18	5.2238	4.2153	2.7905	2.1732	1.0952	2.1102	2.5730	3.1020	6.2020	5.1574	5.4462	4.7396	4.4075	2.5677	3.1039	3.0673	2.5260		1.7379	3.4528
H19	5.2238	4.2154	2.7905	2.1732	1.0952	2.1102	2.5730	3.1022	6.2021	5.4462	5.1574	4.4075	4.7396	3.1039	2.5677	2.5260	3.0673	1.7379		3.4529
H20	8.2185	6.9313	5.6860	4.3903	3.1823	1.8705	0.9651	2.2701	9.0917	8.3870	8.3870	7.0367	7.0367	5.8619	5.8620	4.5488	4.5487	3.4528	3.4529

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	113.152	C1	C2	H12	109.595
C1	C2	H13	109.595	C2	C1	H9	111.552
C2	C1	H10	111.352	C2	C1	H11	111.352
C2	C3	C4	113.168	C2	C3	H14	109.248
C2	C3	H15	109.248	C3	C2	H12	109.223
C3	C2	H13	109.224	C3	C4	C5	112.570
C3	C4	H16	110.017	C3	C4	H17	110.017
C4	C3	H14	109.586	C4	C3	H15	109.586
C4	C5	C6	113.328	C4	C5	H18	111.431
C4	C5	H19	111.432	C5	C4	H16	109.230
C5	C4	H17	109.230	C5	C6	O7	111.417
C5	C6	O8	126.284	C6	C5	H18	107.595
C6	C5	H19	107.595	C6	O7	H20	106.833
O7	C6	O8	122.300	H9	C1	H10	107.488
H9	C1	H11	107.488	H10	C1	H11	107.389
H12	C2	H13	105.787	H14	C3	H15	105.734
H16	C4	H17	105.532	H18	C5	H19	105.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.653
2	C	-0.435
3	C	-0.430
4	C	-0.437
5	C	-0.555
6	C	0.468
7	O	-0.523
8	O	-0.346
9	H	0.224
10	H	0.219
11	H	0.219
12	H	0.218
13	H	0.218
14	H	0.214
15	H	0.214
16	H	0.234
17	H	0.234
18	H	0.257
19	H	0.257
20	H	0.403

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

	x	y	z	Total
	0.175	-1.349	0.000	1.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.563	2.713	-0.001
y	2.713	-55.302	0.001
z	-0.001	0.001	-48.827

Traceless
	x	y	z
x	6.502	2.713	-0.001
y	2.713	-8.107	0.001
z	-0.001	0.001	1.605

Polar
3z²-r²	3.210
x²-y²	9.739
xy	2.713
xz	-0.001
yz	0.001

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

	x	y	z
x	13.307	0.037	0.000
y	0.037	10.400	-0.000
z	0.000	-0.000	8.527

<r²> (average value of r²) Å²

<r²>	507.271
(<r²>)^1/2	22.523

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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