CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-386.372069
Energy at 298.15K
HF Energy	-386.372069
Nuclear repulsion energy	371.016506

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3659	68.69
2	A	3126	2991	36.22
3	A	3116	2981	70.46
4	A	3110	2975	23.12
5	A	3088	2954	2.57
6	A	3077	2943	15.65
7	A	3064	2931	35.42
8	A	3056	2924	2.18
9	A	3050	2918	5.63
10	A	3047	2915	35.63
11	A	3041	2909	30.93
12	A	3022	2891	17.56
13	A	1849	1769	304.76
14	A	1506	1441	7.91
15	A	1506	1440	11.12
16	A	1496	1431	3.70
17	A	1486	1422	0.54
18	A	1484	1419	0.31
19	A	1458	1394	17.10
20	A	1445	1382	50.80
21	A	1422	1360	5.63
22	A	1417	1356	10.39
23	A	1374	1315	33.70
24	A	1347	1289	0.72
25	A	1343	1284	0.08
26	A	1322	1264	4.06
27	A	1306	1249	0.07
28	A	1275	1220	10.18
29	A	1235	1181	0.07
30	A	1178	1127	226.72
31	A	1147	1097	0.99
32	A	1137	1088	58.51
33	A	1086	1039	3.55
34	A	1079	1032	8.74
35	A	1034	990	9.82
36	A	986	943	0.39
37	A	929	889	4.82
38	A	881	842	2.54
39	A	862	825	5.71
40	A	763	730	4.56
41	A	719	688	10.02
42	A	653	625	76.60
43	A	645	617	26.96
44	A	522	500	24.30
45	A	516	494	21.34
46	A	412	394	1.08
47	A	309	296	1.58
48	A	227	217	2.10
49	A	226	216	0.04
50	A	130	124	0.05
51	A	97	92	1.03
52	A	89	85	0.00
53	A	46	44	0.08
54	A	67i	64i	0.59

Unscaled Zero Point Vibrational Energy (zpe) 38749.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 37067.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.24930	0.02176	0.02039

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.058	-0.223	0.000
C2	2.730	0.522	-0.000
C3	1.525	-0.412	-0.000
C4	0.194	0.330	-0.000
C5	-0.996	-0.617	-0.000
C6	-2.328	0.081	-0.001
O7	-3.357	-0.792	0.001
O8	-2.512	1.268	0.000
H9	4.902	0.467	0.000
H10	4.148	-0.861	0.882
H11	4.149	-0.861	-0.881
H12	2.676	1.176	-0.874
H13	2.676	1.176	0.874
H14	1.577	-1.067	0.875
H15	1.577	-1.068	-0.875
H16	0.134	0.984	-0.872
H17	0.134	0.984	0.871
H18	-0.976	-1.278	0.870
H19	-0.975	-1.278	-0.870
H20	-4.166	-0.265	0.002

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		1.5232	2.5408	3.9040	5.0703	6.3937	7.4375	6.7373	1.0900	1.0913	1.0913	2.1524	2.1524	2.7632	2.7632	4.1975	4.1975	5.2162	5.2163	8.2246
C2	1.5232		1.5242	2.5432	3.8964	5.0769	6.2272	5.2944	2.1726	2.1680	2.1680	1.0932	1.0932	2.1493	2.1493	2.7771	2.7771	4.2099	4.2100	6.9405
C3	2.5408	1.5242		1.5234	2.5295	3.8840	4.8967	4.3719	3.4896	2.8040	2.8040	2.1470	2.1470	1.0949	1.0949	2.1545	2.1545	2.7852	2.7853	5.6926
C4	3.9040	2.5432	1.5234		1.5210	2.5340	3.7240	2.8636	4.7099	4.2230	4.2230	2.7643	2.7643	2.1523	2.1523	1.0914	1.0914	2.1699	2.1699	4.4002
C5	5.0703	3.8964	2.5295	1.5210		1.5034	2.3672	2.4187	5.9971	5.2256	5.2256	4.1792	4.1793	2.7555	2.7555	2.1450	2.1451	1.0926	1.0926	3.1890
C6	6.3937	5.0769	3.8840	2.5340	1.5034		1.3496	1.2012	7.2400	6.6036	6.6036	5.1963	5.1964	4.1637	4.1636	2.7632	2.7633	2.1055	2.1054	1.8703
O7	7.4375	6.2272	4.8967	3.7240	2.3672	1.3496		2.2266	8.3545	7.5574	7.5578	6.4061	6.4057	5.0189	5.0194	4.0130	4.0123	2.5814	2.5825	0.9653
O8	6.7373	5.2944	4.3719	2.8636	2.4187	1.2012	2.2266		7.4565	7.0473	7.0476	5.2618	5.2614	4.7894	4.7899	2.8003	2.7995	3.0979	3.0986	2.2553
H9	1.0900	2.1726	3.4896	4.7099	5.9971	7.2400	8.3545	7.4565		1.7630	1.7630	2.4940	2.4940	3.7648	3.7648	4.8743	4.8743	6.1922	6.1923	9.0973
H10	1.0913	2.1680	2.8040	4.2230	5.2256	6.6036	7.5574	7.0473	1.7630		1.7622	3.0655	2.5133	2.5795	3.1206	4.7531	4.4182	5.1408	5.4309	8.3820
H11	1.0913	2.1680	2.8040	4.2230	5.2256	6.6036	7.5578	7.0476	1.7630	1.7622		2.5133	3.0655	3.1206	2.5795	4.4182	4.7531	5.4308	5.1409	8.3825
H12	2.1524	1.0932	2.1470	2.7643	4.1792	5.1963	6.4061	5.2618	2.4940	3.0655	2.5133		1.7481	3.0496	2.4981	2.5493	3.0897	4.7324	4.3994	7.0468
H13	2.1524	1.0932	2.1470	2.7643	4.1793	5.1964	6.4057	5.2614	2.4940	2.5133	3.0655	1.7481		2.4981	3.0496	3.0897	2.5493	4.3993	4.7324	7.0461
H14	2.7632	2.1493	1.0949	2.1523	2.7555	4.1637	5.0189	4.7894	3.7648	2.5795	3.1206	3.0496	2.4981		1.7502	3.0567	2.5085	2.5613	3.0993	5.8644
H15	2.7632	2.1493	1.0949	2.1523	2.7555	4.1636	5.0194	4.7899	3.7648	3.1206	2.5795	2.4981	3.0496	1.7502		2.5085	3.0567	3.0992	2.5614	5.8652
H16	4.1975	2.7771	2.1545	1.0914	2.1450	2.7632	4.0130	2.8003	4.8743	4.7531	4.4182	2.5493	3.0897	3.0567	2.5085		1.7431	3.0626	2.5194	4.5621
H17	4.1975	2.7771	2.1545	1.0914	2.1451	2.7633	4.0123	2.7995	4.8743	4.4182	4.7531	3.0897	2.5493	2.5085	3.0567	1.7431		2.5194	3.0627	4.5611
H18	5.2162	4.2099	2.7852	2.1699	1.0926	2.1055	2.5814	3.0979	6.1922	5.1408	5.4308	4.7324	4.3993	2.5613	3.0992	3.0626	2.5194		1.7397	3.4581
H19	5.2163	4.2100	2.7853	2.1699	1.0926	2.1054	2.5825	3.0986	6.1923	5.4309	5.1409	4.3994	4.7324	3.0993	2.5614	2.5194	3.0627	1.7397		3.4595
H20	8.2246	6.9405	5.6926	4.4002	3.1890	1.8703	0.9653	2.2553	9.0973	8.3820	8.3825	7.0468	7.0461	5.8644	5.8652	4.5621	4.5611	3.4581	3.4595

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	112.975	C1	C2	H12	109.610
C1	C2	H13	109.611	C2	C1	H9	111.412
C2	C1	H10	110.955	C2	C1	H11	110.955
C2	C3	C4	113.127	C2	C3	H14	109.197
C2	C3	H15	109.197	C3	C2	H12	109.119
C3	C2	H13	109.119	C3	C4	C5	112.375
C3	C4	H16	109.858	C3	C4	H17	109.858
C4	C3	H14	109.483	C4	C3	H15	109.483
C4	C5	C6	113.824	C4	C5	H18	111.187
C4	C5	H19	111.190	C5	C4	H16	109.283
C5	C4	H17	109.285	C5	C6	O7	112.032
C5	C6	O8	126.471	C6	C5	H18	107.342
C6	C5	H19	107.333	C6	O7	H20	106.614
O7	C6	O8	121.497	H9	C1	H10	107.842
H9	C1	H11	107.843	H10	C1	H11	107.674
H12	C2	H13	106.177	H14	C3	H15	106.114
H16	C4	H17	105.978	H18	C5	H19	105.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.077
2	C	-0.393
3	C	-0.289
4	C	-0.242
5	C	-0.236
6	C	0.566
7	O	-0.412
8	O	-0.798
9	H	0.258
10	H	0.271
11	H	0.271
12	H	0.242
13	H	0.242
14	H	0.254
15	H	0.254
16	H	0.221
17	H	0.221
18	H	0.218
19	H	0.218
20	H	0.206

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

	x	y	z	Total
	0.466	-1.516	0.000	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.727	3.413	0.000
y	3.413	-55.384	0.001
z	0.000	0.001	-48.936

Traceless
	x	y	z
x	5.433	3.413	0.000
y	3.413	-7.553	0.001
z	0.000	0.001	2.120

Polar
3z²-r²	4.239
x²-y²	8.657
xy	3.413
xz	0.000
yz	0.001

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

	x	y	z
x	15.023	-0.010	0.000
y	-0.010	11.800	-0.000
z	0.000	-0.000	9.818

<r²> (average value of r²) Å²

<r²>	507.661
(<r²>)^1/2	22.531

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

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