CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-71.335301
Energy at 298.15K	-71.349372
HF Energy	-71.335301
Nuclear repulsion energy	207.019786

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4103	3685	109.83
2	A	3304	2967	140.40
3	A	3283	2948	82.98
4	A	3277	2943	41.99
5	A	3275	2941	94.17
6	A	3251	2920	15.66
7	A	3246	2915	68.99
8	A	3245	2914	3.67
9	A	3228	2899	7.89
10	A	3218	2889	16.77
11	A	3208	2881	108.38
12	A	3200	2874	22.09
13	A	2004	1799	422.69
14	A	1638	1471	4.61
15	A	1631	1465	4.71
16	A	1626	1460	5.86
17	A	1619	1454	1.63
18	A	1616	1451	0.22
19	A	1601	1438	16.48
20	A	1584	1423	48.55
21	A	1557	1398	10.27
22	A	1537	1380	16.15
23	A	1478	1327	42.73
24	A	1445	1297	0.08
25	A	1444	1297	0.95
26	A	1425	1280	1.87
27	A	1399	1256	0.01
28	A	1373	1233	34.20
29	A	1321	1186	0.20
30	A	1288	1157	299.07
31	A	1223	1098	2.35
32	A	1217	1093	18.88
33	A	1138	1022	1.81
34	A	1130	1015	4.11
35	A	1091	980	3.88
36	A	1042	936	1.80
37	A	982	882	1.83
38	A	935	839	0.33
39	A	908	815	8.82
40	A	805	723	6.94
41	A	761	683	8.24
42	A	690	619	120.48
43	A	685	615	43.46
44	A	558	501	31.28
45	A	537	483	21.47
46	A	426	382	1.49
47	A	322	289	1.88
48	A	259	233	0.00
49	A	236	212	2.58
50	A	148	133	0.03
51	A	120	108	0.09
52	A	102	92	1.01
53	A	63	57	0.18
54	A	38	35	0.50

Unscaled Zero Point Vibrational Energy (zpe) 41419.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 37194.8 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/CEP-31G*

A	B	C
0.24842	0.02141	0.02007

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.089	-0.227	0.000
C2	2.749	0.531	-0.000
C3	1.535	-0.417	0.000
C4	0.191	0.337	-0.000
C5	-1.005	-0.628	-0.000
C6	-2.350	0.082	-0.000
O7	-3.373	-0.789	0.000
O8	-2.530	1.269	-0.000
H9	4.934	0.465	0.000
H10	4.179	-0.865	0.883
H11	4.179	-0.865	-0.882
H12	2.699	1.183	-0.876
H13	2.699	1.183	0.876
H14	1.588	-1.069	0.877
H15	1.588	-1.070	-0.876
H16	0.130	0.986	-0.874
H17	0.130	0.987	0.873
H18	-0.989	-1.282	0.872
H19	-0.989	-1.282	-0.872
H20	-4.183	-0.282	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		1.5401	2.5615	3.9383	5.1097	6.4466	7.4832	6.7858	1.0916	1.0928	1.0928	2.1651	2.1651	2.7812	2.7812	4.2320	4.2320	5.2593	5.2593	8.2721
C2	1.5401		1.5402	2.5646	3.9283	5.1184	6.2623	5.3297	2.1859	2.1849	2.1849	1.0929	1.0929	2.1630	2.1630	2.7977	2.7977	4.2448	4.2448	6.9790
C3	2.5615	1.5402		1.5401	2.5482	3.9165	4.9217	4.4000	3.5114	2.8234	2.8234	2.1636	2.1636	1.0943	1.0943	2.1691	2.1691	2.8068	2.8068	5.7190
C4	3.9383	2.5646	1.5401		1.5366	2.5541	3.7379	2.8763	4.7439	4.2571	4.2571	2.7876	2.7876	2.1670	2.1670	1.0904	1.0904	2.1850	2.1850	4.4178
C5	5.1097	3.9283	2.5482	1.5366		1.5209	2.3736	2.4333	6.0381	5.2636	5.2636	4.2146	4.2146	2.7722	2.7722	2.1579	2.1579	1.0905	1.0905	3.1967
C6	6.4466	5.1184	3.9165	2.5541	1.5209		1.3435	1.1999	7.2936	6.6559	6.6559	5.2412	5.2412	4.1953	4.1953	2.7806	2.7806	2.1152	2.1152	1.8687
O7	7.4832	6.2623	4.9217	3.7379	2.3736	1.3435		2.2235	8.4006	7.6034	7.6035	6.4438	6.4437	5.0453	5.0454	4.0233	4.0231	2.5858	2.5861	0.9553
O8	6.7858	5.3297	4.4000	2.8763	2.4333	1.1999	2.2235		7.5065	7.0947	7.0949	5.3024	5.3022	4.8154	4.8156	2.8140	2.8137	3.1047	3.1049	2.2666
H9	1.0916	2.1859	3.5114	4.7439	6.0381	7.2936	8.4006	7.5065		1.7656	1.7656	2.5053	2.5053	3.7838	3.7838	4.9101	4.9101	6.2360	6.2360	9.1469
H10	1.0928	2.1849	2.8234	4.2571	5.2636	6.6559	7.6034	7.0947	1.7656		1.7652	3.0784	2.5266	2.5991	3.1385	4.7858	4.4520	5.1845	5.4735	8.4281
H11	1.0928	2.1849	2.8234	4.2571	5.2636	6.6559	7.6035	7.0949	1.7656	1.7652		2.5266	3.0784	3.1385	2.5991	4.4520	4.7858	5.4734	5.1845	8.4283
H12	2.1651	1.0929	2.1636	2.7876	4.2146	5.2412	6.4438	5.3024	2.5053	3.0784	2.5266		1.7522	3.0626	2.5114	2.5763	3.1143	4.7678	4.4356	7.0904
H13	2.1651	1.0929	2.1636	2.7876	4.2146	5.2412	6.4437	5.3022	2.5053	2.5266	3.0784	1.7522		2.5114	3.0626	3.1143	2.5763	4.4356	4.7678	7.0901
H14	2.7812	2.1630	1.0943	2.1670	2.7722	4.1953	5.0453	4.8154	3.7838	2.5991	3.1385	3.0626	2.5114		1.7532	3.0684	2.5203	2.5854	3.1214	5.8895
H15	2.7812	2.1630	1.0943	2.1670	2.7722	4.1953	5.0454	4.8156	3.7838	3.1385	2.5991	2.5114	3.0626	1.7532		2.5203	3.0684	3.1214	2.5854	5.8897
H16	4.2320	2.7977	2.1691	1.0904	2.1579	2.7806	4.0233	2.8140	4.9101	4.7858	4.4520	2.5763	3.1143	3.0684	2.5203		1.7471	3.0734	2.5294	4.5799
H17	4.2320	2.7977	2.1691	1.0904	2.1579	2.7806	4.0231	2.8137	4.9101	4.4520	4.7858	3.1143	2.5763	2.5203	3.0684	1.7471		2.5294	3.0734	4.5796
H18	5.2593	4.2448	2.8068	2.1850	1.0905	2.1152	2.5858	3.1047	6.2360	5.1845	5.4734	4.7678	4.4356	2.5854	3.1214	3.0734	2.5294		1.7446	3.4582
H19	5.2593	4.2448	2.8068	2.1850	1.0905	2.1152	2.5861	3.1049	6.2360	5.4735	5.1845	4.4356	4.7678	3.1214	2.5854	2.5294	3.0734	1.7446		3.4587
H20	8.2721	6.9790	5.7190	4.4178	3.1967	1.8687	0.9553	2.2666	9.1469	8.4281	8.4283	7.0904	7.0901	5.8895	5.8897	4.5799	4.5796	3.4582	3.4587

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	112.522	C1	C2	H12	109.457
C1	C2	H13	109.457	C2	C1	H9	111.177
C2	C1	H10	111.030	C2	C1	H11	111.030
C2	C3	C4	112.726	C2	C3	H14	109.202
C2	C3	H15	109.202	C3	C2	H12	109.328
C3	C2	H13	109.328	C3	C4	C5	111.834
C3	C4	H16	109.911	C3	C4	H17	109.911
C4	C3	H14	109.524	C4	C3	H15	109.524
C4	C5	C6	113.307	C4	C5	H18	111.421
C4	C5	H19	111.421	C5	C4	H16	109.279
C5	C4	H17	109.279	C5	C6	O7	111.766
C5	C6	O8	126.436	C6	C5	H18	107.032
C6	C5	H19	107.030	C6	O7	H20	107.555
O7	C6	O8	121.798	H9	C1	H10	107.856
H9	C1	H11	107.856	H10	C1	H11	107.738
H12	C2	H13	106.570	H14	C3	H15	106.466
H16	C4	H17	106.478	H18	C5	H19	106.237

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.292
2	C	-0.069
3	C	-0.227
4	C	-0.193
5	C	-0.059
6	C	0.022
7	O	-0.445
8	O	-0.238
9	H	0.139
10	H	0.090
11	H	0.090
12	H	0.075
13	H	0.075
14	H	0.069
15	H	0.069
16	H	0.095
17	H	0.095
18	H	0.120
19	H	0.120
20	H	0.466

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

	x	y	z	Total
	0.447	-1.634	-0.000	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.956	3.442	-0.001
y	3.442	-56.113	0.001
z	-0.001	0.001	-48.529

Traceless
	x	y	z
x	5.365	3.442	-0.001
y	3.442	-8.370	0.001
z	-0.001	0.001	3.005

Polar
3z²-r²	6.010
x²-y²	9.157
xy	3.442
xz	-0.001
yz	0.001

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

	x	y	z
x	11.839	-0.064	-0.000
y	-0.064	9.337	0.000
z	-0.000	0.000	7.731

<r²> (average value of r²) Å²

<r²>	406.646
(<r²>)^1/2	20.165

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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