CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-383.998511
Energy at 298.15K	-384.012705
HF Energy	-383.998511
Nuclear repulsion energy	371.871246

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4121	3732	109.69
2	A	3235	2929	107.91
3	A	3230	2925	55.78
4	A	3226	2921	37.62
5	A	3208	2905	0.14
6	A	3189	2888	17.41
7	A	3187	2886	47.87
8	A	3181	2880	2.39
9	A	3164	2865	4.54
10	A	3162	2863	27.44
11	A	3156	2858	48.10
12	A	3142	2845	16.15
13	A	2016	1826	346.63
14	A	1631	1477	4.05
15	A	1621	1468	3.41
16	A	1617	1464	4.85
17	A	1609	1457	1.18
18	A	1607	1455	0.41
19	A	1584	1435	21.04
20	A	1567	1419	49.99
21	A	1542	1396	4.51
22	A	1534	1389	13.38
23	A	1483	1343	38.71
24	A	1441	1305	0.79
25	A	1436	1300	0.10
26	A	1428	1293	0.73
27	A	1398	1266	0.09
28	A	1372	1242	22.16
29	A	1331	1205	0.21
30	A	1280	1159	280.90
31	A	1237	1120	3.04
32	A	1214	1099	21.08
33	A	1130	1024	1.28
34	A	1123	1017	4.74
35	A	1081	979	4.79
36	A	1049	950	1.40
37	A	980	888	3.39
38	A	931	843	1.61
39	A	923	835	8.69
40	A	821	744	6.06
41	A	778	705	7.92
42	A	700	634	93.64
43	A	695	629	42.76
44	A	562	509	30.68
45	A	544	493	19.76
46	A	432	391	1.64
47	A	324	293	1.45
48	A	264	239	0.00
49	A	241	218	2.49
50	A	149	135	0.03
51	A	123	111	0.11
52	A	104	94	1.07
53	A	63	57	0.10
54	A	44	40	0.49

Unscaled Zero Point Vibrational Energy (zpe) 41103.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 37219.2 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/6-31G(2df,p)

A	B	C
0.25364	0.02171	0.02037

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.065	-0.220	0.000
C2	2.729	0.522	-0.000
C3	1.523	-0.417	0.000
C4	0.187	0.326	-0.000
C5	-1.006	-0.624	0.000
C6	-2.336	0.086	-0.000
O7	-3.351	-0.774	0.000
O8	-2.500	1.256	-0.000
H9	4.899	0.475	-0.000
H10	4.161	-0.853	0.878
H11	4.161	-0.854	-0.877
H12	2.677	1.173	-0.871
H13	2.677	1.174	0.870
H14	1.576	-1.069	0.871
H15	1.576	-1.069	-0.871
H16	0.125	0.976	-0.868
H17	0.125	0.976	0.868
H18	-0.991	-1.280	0.867
H19	-0.991	-1.280	-0.866
H20	-4.155	-0.276	-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		1.5276	2.5496	3.9161	5.0871	6.4083	7.4366	6.7281	1.0858	1.0869	1.0869	2.1501	2.1501	2.7702	2.7702	4.2080	4.2080	5.2381	5.2381	8.2201
C2	1.5276		1.5288	2.5501	3.9074	5.0844	6.2170	5.2801	2.1704	2.1709	2.1709	1.0884	1.0884	2.1497	2.1497	2.7827	2.7827	4.2238	4.2238	6.9306
C3	2.5496	1.5288		1.5285	2.5375	3.8916	4.8870	4.3563	3.4923	2.8145	2.8145	2.1491	2.1491	1.0897	1.0897	2.1558	2.1558	2.7957	2.7957	5.6797
C4	3.9161	2.5501	1.5285		1.5248	2.5345	3.7049	2.8429	4.7148	4.2374	4.2374	2.7710	2.7710	2.1530	2.1530	1.0862	1.0862	2.1719	2.1719	4.3835
C5	5.0871	3.9074	2.5375	1.5248		1.5073	2.3496	2.4008	6.0069	5.2464	5.2464	4.1899	4.1899	2.7616	2.7616	2.1427	2.1427	1.0873	1.0873	3.1680
C6	6.4083	5.0844	3.8916	2.5345	1.5073		1.3298	1.1819	7.2460	6.6232	6.6232	5.2035	5.2035	4.1713	4.1713	2.7572	2.7572	2.1037	2.1037	1.8545
O7	7.4366	6.2170	4.8870	3.7049	2.3496	1.3298		2.2014	8.3443	7.5637	7.5637	6.3945	6.3945	5.0124	5.0124	3.9869	3.9870	2.5646	2.5645	0.9456
O8	6.7281	5.2801	4.3563	2.8429	2.4008	1.1819	2.2014		7.4399	7.0416	7.0417	5.2501	5.2501	4.7726	4.7726	2.7782	2.7781	3.0755	3.0755	2.2560
H9	1.0858	2.1704	3.4923	4.7148	6.0069	7.2460	8.3443	7.4399		1.7552	1.7552	2.4864	2.4864	3.7666	3.7666	4.8786	4.8786	6.2071	6.2071	9.0855
H10	1.0869	2.1709	2.8145	4.2374	5.2464	6.6232	7.5637	7.0416	1.7552		1.7550	3.0604	2.5120	2.5939	3.1283	4.7630	4.4317	5.1698	5.4561	8.3823
H11	1.0869	2.1709	2.8145	4.2374	5.2464	6.6232	7.5637	7.0417	1.7552	1.7550		2.5120	3.0604	3.1283	2.5939	4.4317	4.7630	5.4561	5.1698	8.3823
H12	2.1501	1.0884	2.1491	2.7710	4.1899	5.2035	6.3945	5.2501	2.4864	3.0604	2.5120		1.7411	3.0455	2.4983	2.5602	3.0947	4.7427	4.4131	7.0385
H13	2.1501	1.0884	2.1491	2.7710	4.1899	5.2035	6.3945	5.2501	2.4864	2.5120	3.0604	1.7411		2.4983	3.0455	3.0947	2.5602	4.4131	4.7427	7.0385
H14	2.7702	2.1497	1.0897	2.1530	2.7616	4.1713	5.0124	4.7726	3.7666	2.5939	3.1283	3.0455	2.4983		1.7423	3.0519	2.5079	2.5759	3.1073	5.8511
H15	2.7702	2.1497	1.0897	2.1530	2.7616	4.1713	5.0124	4.7726	3.7666	3.1283	2.5939	2.4983	3.0455	1.7423		2.5079	3.0519	3.1073	2.5759	5.8511
H16	4.2080	2.7827	2.1558	1.0862	2.1427	2.7572	3.9869	2.7782	4.8786	4.7630	4.4317	2.5602	3.0947	3.0519	2.5079		1.7358	3.0566	2.5167	4.5429
H17	4.2080	2.7827	2.1558	1.0862	2.1427	2.7572	3.9870	2.7781	4.8786	4.4317	4.7630	3.0947	2.5602	2.5079	3.0519	1.7358		2.5167	3.0566	4.5429
H18	5.2381	4.2238	2.7957	2.1719	1.0873	2.1037	2.5646	3.0755	6.2071	5.1698	5.4561	4.7427	4.4131	2.5759	3.1073	3.0566	2.5167		1.7334	3.4307
H19	5.2381	4.2238	2.7957	2.1719	1.0873	2.1037	2.5645	3.0755	6.2071	5.4561	5.1698	4.4131	4.7427	3.1073	2.5759	2.5167	3.0566	1.7334		3.4307
H20	8.2201	6.9306	5.6797	4.3835	3.1680	1.8545	0.9456	2.2560	9.0855	8.3823	8.3823	7.0385	7.0385	5.8511	5.8511	4.5429	4.5429	3.4307	3.4307

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	113.063	C1	C2	H12	109.409
C1	C2	H13	109.409	C2	C1	H9	111.174
C2	C1	H10	111.145	C2	C1	H11	111.145
C2	C3	C4	113.043	C2	C3	H14	109.215
C2	C3	H15	109.215	C3	C2	H12	109.246
C3	C2	H13	109.246	C3	C4	C5	112.418
C3	C4	H16	109.925	C3	C4	H17	109.925
C4	C3	H14	109.494	C4	C3	H15	109.494
C4	C5	C6	113.414	C4	C5	H18	111.404
C4	C5	H19	111.405	C5	C4	H16	109.143
C5	C4	H17	109.143	C5	C6	O7	111.670
C5	C6	O8	126.010	C6	C5	H18	107.239
C6	C5	H19	107.240	C6	O7	H20	107.989
O7	C6	O8	122.319	H9	C1	H10	107.770
H9	C1	H11	107.770	H10	C1	H11	107.669
H12	C2	H13	106.238	H14	C3	H15	106.145
H16	C4	H17	106.083	H18	C5	H19	105.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	C	-0.222
3	C	-0.234
4	C	-0.229
5	C	-0.350
6	C	0.598
7	O	-0.515
8	O	-0.450
9	H	0.134
10	H	0.130
11	H	0.130
12	H	0.121
13	H	0.121
14	H	0.117
15	H	0.117
16	H	0.139
17	H	0.139
18	H	0.160
19	H	0.160
20	H	0.345

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

	x	y	z	Total
	0.313	-1.558	0.000	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.225	3.292	-0.000
y	3.292	-55.051	0.001
z	-0.000	0.001	-48.472

Traceless
	x	y	z
x	5.536	3.292	-0.000
y	3.292	-7.702	0.001
z	-0.000	0.001	2.166

Polar
3z²-r²	4.331
x²-y²	8.826
xy	3.292
xz	-0.000
yz	0.001

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

	x	y	z
x	12.118	0.006	0.000
y	0.006	9.590	-0.000
z	0.000	-0.000	8.254

<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: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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