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	-71.153423
Energy at 298.15K	-71.167503
HF Energy	-71.153423
Nuclear repulsion energy	205.782023

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	4043	3644	95.24
2	A	3308	2982	145.36
3	A	3285	2961	107.86
4	A	3277	2954	53.15
5	A	3276	2953	109.82
6	A	3249	2928	17.36
7	A	3243	2923	38.09
8	A	3239	2919	36.69
9	A	3224	2906	7.13
10	A	3208	2892	19.75
11	A	3196	2881	134.00
12	A	3190	2876	20.77
13	A	1864	1680	332.41
14	A	1651	1488	12.50
15	A	1641	1479	2.13
16	A	1635	1474	8.80
17	A	1634	1472	0.04
18	A	1631	1471	1.44
19	A	1615	1456	17.42
20	A	1566	1411	39.72
21	A	1558	1404	8.80
22	A	1539	1387	13.25
23	A	1489	1342	40.39
24	A	1447	1304	0.44
25	A	1445	1302	0.38
26	A	1423	1282	23.65
27	A	1404	1266	0.01
28	A	1383	1247	0.99
29	A	1336	1204	0.07
30	A	1249	1126	2.81
31	A	1248	1125	182.98
32	A	1218	1098	145.29
33	A	1156	1042	1.96
34	A	1141	1028	25.58
35	A	1093	985	14.29
36	A	1063	958	1.19
37	A	990	893	0.86
38	A	930	838	8.84
39	A	929	838	1.20
40	A	828	746	3.89
41	A	786	709	9.72
42	A	672	606	185.20
43	A	663	598	40.36
44	A	557	502	48.55
45	A	532	480	33.14
46	A	429	387	1.84
47	A	320	288	3.36
48	A	250	226	0.01
49	A	237	214	2.86
50	A	142	128	0.06
51	A	118	106	0.13
52	A	103	92	1.13
53	A	61	55	0.26
54	A	41	37	0.48

Unscaled Zero Point Vibrational Energy (zpe) 41374.8 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 37295.3 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
0.24342	0.02122	0.01988

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	4.104	-0.233	0.000
C2	2.761	0.531	-0.000
C3	1.540	-0.418	0.000
C4	0.195	0.343	-0.000
C5	-1.006	-0.625	0.000
C6	-2.347	0.083	-0.000
O7	-3.394	-0.801	0.000
O8	-2.542	1.292	-0.000
H9	4.950	0.455	-0.000
H10	4.192	-0.871	0.882
H11	4.192	-0.871	-0.882
H12	2.713	1.182	-0.876
H13	2.712	1.182	0.875
H14	1.593	-1.070	0.877
H15	1.593	-1.070	-0.876
H16	0.138	0.993	-0.872
H17	0.138	0.993	0.872
H18	-0.985	-1.278	0.871
H19	-0.985	-1.278	-0.871
H20	-4.255	-0.376	-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		1.5452	2.5706	3.9517	5.1249	6.4587	7.5197	6.8197	1.0905	1.0917	1.0917	2.1695	2.1695	2.7886	2.7886	4.2423	4.2423	5.2683	5.2683	8.3602
C2	1.5452		1.5461	2.5733	3.9401	5.1275	6.2977	5.3581	2.1902	2.1882	2.1882	1.0921	1.0921	2.1668	2.1668	2.8029	2.8029	4.2506	4.2506	7.0742
C3	2.5706	1.5461		1.5456	2.5544	3.9191	4.9492	4.4266	3.5197	2.8304	2.8304	2.1677	2.1677	1.0934	1.0934	2.1721	2.1721	2.8067	2.8067	5.7951
C4	3.9517	2.5733	1.5456		1.5418	2.5548	3.7667	2.8974	4.7566	4.2689	4.2689	2.7943	2.7943	2.1718	2.1718	1.0893	1.0893	2.1861	2.1861	4.5071
C5	5.1249	3.9401	2.5544	1.5418		1.5162	2.3948	2.4571	6.0529	5.2771	5.2771	4.2254	4.2254	2.7779	2.7779	2.1645	2.1645	1.0891	1.0891	3.2585
C6	6.4587	5.1275	3.9191	2.5548	1.5162		1.3704	1.2255	7.3063	6.6659	6.6659	5.2506	5.2506	4.1969	4.1969	2.7860	2.7860	2.1128	2.1128	1.9623
O7	7.5197	6.2977	4.9492	3.7667	2.3948	1.3704		2.2601	8.4381	7.6368	7.6368	6.4796	6.4797	5.0701	5.0701	4.0562	4.0563	2.6054	2.6053	0.9601
O8	6.8197	5.3581	4.4266	2.8974	2.4571	1.2255	2.2601		7.5393	7.1276	7.1277	5.3285	5.3284	4.8421	4.8422	2.8346	2.8345	3.1291	3.1291	2.3904
H9	1.0905	2.1902	3.5197	4.7566	6.0529	7.3063	8.4381	7.5393		1.7638	1.7638	2.5105	2.5105	3.7902	3.7902	4.9202	4.9202	6.2444	6.2444	9.2422
H10	1.0917	2.1882	2.8304	4.2689	5.2771	6.6659	7.6368	7.1276	1.7638		1.7639	3.0805	2.5300	2.6064	3.1441	4.7940	4.4615	5.1928	5.4807	8.5064
H11	1.0917	2.1882	2.8304	4.2689	5.2771	6.6659	7.6368	7.1277	1.7638	1.7639		2.5300	3.0805	3.1441	2.6064	4.4615	4.7940	5.4807	5.1928	8.5064
H12	2.1695	1.0921	2.1677	2.7943	4.2254	5.2506	6.4796	5.3285	2.5105	3.0805	2.5300		1.7510	3.0646	2.5145	2.5814	3.1174	4.7723	4.4412	7.1925
H13	2.1695	1.0921	2.1677	2.7943	4.2254	5.2506	6.4797	5.3284	2.5105	2.5300	3.0805	1.7510		2.5145	3.0646	3.1174	2.5814	4.4412	4.7723	7.1925
H14	2.7886	2.1668	1.0934	2.1718	2.7779	4.1969	5.0701	4.8421	3.7902	2.6064	3.1441	3.0646	2.5145		1.7528	3.0705	2.5240	2.5864	3.1214	5.9532
H15	2.7886	2.1668	1.0934	2.1718	2.7779	4.1969	5.0701	4.8422	3.7902	3.1441	2.6064	2.5145	3.0646	1.7528		2.5240	3.0705	3.1214	2.5864	5.9532
H16	4.2423	2.8029	2.1721	1.0893	2.1645	2.7860	4.0562	2.8346	4.9202	4.7940	4.4615	2.5814	3.1174	3.0705	2.5240		1.7443	3.0754	2.5337	4.6827
H17	4.2423	2.8029	2.1721	1.0893	2.1645	2.7860	4.0563	2.8345	4.9202	4.4615	4.7940	3.1174	2.5814	2.5240	3.0705	1.7443		2.5337	3.0754	4.6827
H18	5.2683	4.2506	2.8067	2.1861	1.0891	2.1128	2.6054	3.1291	6.2444	5.1928	5.4807	4.7723	4.4412	2.5864	3.1214	3.0754	2.5337		1.7421	3.5017
H19	5.2683	4.2506	2.8067	2.1861	1.0891	2.1128	2.6053	3.1291	6.2444	5.4807	5.1928	4.4412	4.7723	3.1214	2.5864	2.5337	3.0754	1.7421		3.5016
H20	8.3602	7.0742	5.7951	4.5071	3.2585	1.9623	0.9601	2.3904	9.2422	8.5064	8.5064	7.1925	7.1925	5.9532	5.9532	4.6827	4.6827	3.5017	3.5016

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	112.515	C1	C2	H12	109.491
C1	C2	H13	109.491	C2	C1	H9	111.230
C2	C1	H10	110.985	C2	C1	H11	110.985
C2	C3	C4	112.673	C2	C3	H14	109.146
C2	C3	H15	109.146	C3	C2	H12	109.294
C3	C2	H13	109.294	C3	C4	C5	111.655
C3	C4	H16	109.834	C3	C4	H17	109.834
C4	C3	H14	109.570	C4	C3	H15	109.570
C4	C5	C6	113.321	C4	C5	H18	111.220
C4	C5	H19	111.220	C5	C4	H16	109.499
C5	C4	H17	109.499	C5	C6	O7	112.024
C5	C6	O8	127.008	C6	C5	H18	107.244
C6	C5	H19	107.244	C6	O7	H20	113.532
O7	C6	O8	120.968	H9	C1	H10	107.858
H9	C1	H11	107.858	H10	C1	H11	107.773
H12	C2	H13	106.580	H14	C3	H15	106.549
H16	C4	H17	106.378	H18	C5	H19	106.223

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	-0.062
3	C	-0.191
4	C	-0.157
5	C	-0.043
6	C	0.029
7	O	-0.466
8	O	-0.238
9	H	0.130
10	H	0.087
11	H	0.087
12	H	0.069
13	H	0.069
14	H	0.059
15	H	0.059
16	H	0.089
17	H	0.089
18	H	0.126
19	H	0.126
20	H	0.431

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

	x	y	z	Total
	0.709	-1.800	0.000	1.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.349	3.723	-0.000
y	3.723	-58.241	0.001
z	-0.000	0.001	-49.143

Traceless
	x	y	z
x	6.343	3.723	-0.000
y	3.723	-9.995	0.001
z	-0.000	0.001	3.651

Polar
3z²-r²	7.303
x²-y²	10.892
xy	3.723
xz	-0.000
yz	0.001

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

	x	y	z
x	11.523	-0.074	0.000
y	-0.074	9.353	-0.000
z	0.000	-0.000	7.511

<r²> (average value of r²) Å²

<r²>	411.041
(<r²>)^1/2	20.274

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)