CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-385.962094
Energy at 298.15K	-385.975628
HF Energy	-385.962094
Nuclear repulsion energy	367.902272

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3603	34.57
2	A	3038	3010	37.91
3	A	3030	3002	65.66
4	A	3017	2990	36.60
5	A	2994	2966	3.95
6	A	2985	2958	15.16
7	A	2975	2948	42.40
8	A	2965	2938	2.68
9	A	2962	2935	40.02
10	A	2958	2931	4.87
11	A	2951	2924	28.79
12	A	2933	2906	14.02
13	A	1772	1756	235.79
14	A	1462	1449	9.23
15	A	1452	1439	3.34
16	A	1450	1437	8.39
17	A	1440	1427	0.53
18	A	1435	1422	0.33
19	A	1408	1395	15.08
20	A	1370	1357	39.89
21	A	1361	1349	13.64
22	A	1352	1340	3.98
23	A	1315	1303	23.93
24	A	1293	1281	0.65
25	A	1285	1273	0.07
26	A	1266	1255	0.65
27	A	1249	1238	0.04
28	A	1217	1206	20.78
29	A	1182	1171	0.01
30	A	1122	1112	133.17
31	A	1095	1085	0.79
32	A	1085	1075	109.77
33	A	1052	1042	9.68
34	A	1044	1035	9.93
35	A	1000	991	18.09
36	A	944	935	0.17
37	A	895	887	6.33
38	A	849	842	3.26
39	A	828	821	5.94
40	A	742	735	3.01
41	A	712	705	12.33
42	A	656	650	75.14
43	A	616	610	23.92
44	A	508	503	21.20
45	A	493	489	22.15
46	A	392	388	0.80
47	A	297	295	1.57
48	A	239	236	0.00
49	A	218	216	1.97
50	A	135	134	0.03
51	A	118	117	0.19
52	A	94	93	0.91
53	A	58	58	0.01
54	A	36	35	0.27

Unscaled Zero Point Vibrational Energy (zpe) 37489.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 37148.2 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 PBEPBE/6-311G**

A	B	C
0.24408	0.02145	0.02009

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.085	-0.217	0.000
C2	2.744	0.522	-0.000
C3	1.533	-0.419	0.000
C4	0.190	0.320	-0.000
C5	-1.009	-0.628	0.000
C6	-2.342	0.088	-0.000
O7	-3.380	-0.800	0.000
O8	-2.512	1.291	-0.000
H9	4.934	0.484	-0.000
H10	4.185	-0.862	0.889
H11	4.185	-0.862	-0.888
H12	2.686	1.185	-0.882
H13	2.686	1.185	0.881
H14	1.589	-1.083	0.883
H15	1.589	-1.084	-0.882
H16	0.125	0.984	-0.879
H17	0.125	0.984	0.878
H18	-0.991	-1.300	0.877
H19	-0.991	-1.300	-0.876
H20	-4.188	-0.249	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		1.5317	2.5603	3.9320	5.1106	6.4344	7.4881	6.7676	1.1008	1.1023	1.1023	2.1686	2.1686	2.7857	2.7857	4.2305	4.2305	5.2635	5.2636	8.2734
C2	1.5317		1.5337	2.5618	3.9252	5.1043	6.2653	5.3120	2.1901	2.1871	2.1871	1.1048	1.1048	2.1660	2.1660	2.8005	2.8005	4.2468	4.2468	6.9748
C3	2.5603	1.5337		1.5326	2.5504	3.9078	4.9278	4.3916	3.5186	2.8324	2.8324	2.1635	2.1635	1.1064	1.1064	2.1729	2.1729	2.8130	2.8130	5.7235
C4	3.9320	2.5618	1.5326		1.5286	2.5426	3.7419	2.8714	4.7464	4.2602	4.2602	2.7849	2.7849	2.1694	2.1694	1.1032	1.1032	2.1877	2.1877	4.4150
C5	5.1106	3.9252	2.5504	1.5286		1.5132	2.3775	2.4379	6.0457	5.2750	5.2750	4.2093	4.2093	2.7814	2.7814	2.1580	2.1580	1.1045	1.1045	3.2018
C6	6.4344	5.1043	3.9078	2.5426	1.5132		1.3665	1.2152	7.2864	6.6558	6.6558	5.2213	5.2213	4.1958	4.1958	2.7679	2.7679	2.1260	2.1260	1.8767
O7	7.4881	6.2653	4.9278	3.7419	2.3775	1.3665		2.2646	8.4125	7.6179	7.6179	6.4435	6.4435	5.0549	5.0549	4.0303	4.0303	2.5937	2.5937	0.9784
O8	6.7676	5.3120	4.3916	2.8714	2.4379	1.2152	2.2646		7.4894	7.0910	7.0911	5.2734	5.2734	4.8206	4.8207	2.7968	2.7966	3.1298	3.1299	2.2761
H9	1.1008	2.1901	3.5186	4.7464	6.0457	7.2864	8.4125	7.4894		1.7778	1.7778	2.5142	2.5142	3.7978	3.7978	4.9136	4.9136	6.2489	6.2489	9.1512
H10	1.1023	2.1871	2.8324	4.2602	5.2750	6.6558	7.6179	7.0910	1.7778		1.7772	3.0941	2.5376	2.6059	3.1509	4.7975	4.4602	5.1947	5.4865	8.4429
H11	1.1023	2.1871	2.8324	4.2602	5.2750	6.6558	7.6179	7.0911	1.7778	1.7772		2.5376	3.0941	3.1509	2.6059	4.4602	4.7975	5.4865	5.1948	8.4430
H12	2.1686	1.1048	2.1635	2.7849	4.2093	5.2213	6.4435	5.2734	2.5142	3.0941	2.5376		1.7634	3.0765	2.5202	2.5687	3.1140	4.7734	4.4378	7.0773
H13	2.1686	1.1048	2.1635	2.7849	4.2093	5.2213	6.4435	5.2734	2.5142	2.5376	3.0941	1.7634		2.5202	3.0765	3.1140	2.5687	4.4378	4.7735	7.0773
H14	2.7857	2.1660	1.1064	2.1694	2.7814	4.1958	5.0549	4.8206	3.7978	2.6059	3.1509	3.0765	2.5202		1.7655	3.0854	2.5333	2.5888	3.1301	5.9035
H15	2.7857	2.1660	1.1064	2.1694	2.7814	4.1958	5.0549	4.8207	3.7978	3.1509	2.6059	2.5202	3.0765	1.7655		2.5333	3.0854	3.1301	2.5888	5.9036
H16	4.2305	2.8005	2.1729	1.1032	2.1580	2.7679	4.0303	2.7968	4.9136	4.7975	4.4602	2.5687	3.1140	3.0854	2.5333		1.7572	3.0889	2.5416	4.5712
H17	4.2305	2.8005	2.1729	1.1032	2.1580	2.7679	4.0303	2.7966	4.9136	4.4602	4.7975	3.1140	2.5687	2.5333	3.0854	1.7572		2.5416	3.0889	4.5712
H18	5.2635	4.2468	2.8130	2.1877	1.1045	2.1260	2.5937	3.1298	6.2489	5.1947	5.4865	4.7734	4.4378	2.5888	3.1301	3.0889	2.5416		1.7534	3.4780
H19	5.2636	4.2468	2.8130	2.1877	1.1045	2.1260	2.5937	3.1299	6.2489	5.4865	5.1948	4.4378	4.7735	3.1301	2.5888	2.5416	3.0889	1.7534		3.4780
H20	8.2734	6.9748	5.7235	4.4150	3.2018	1.8767	0.9784	2.2761	9.1512	8.4429	8.4430	7.0773	7.0773	5.9035	5.9036	4.5712	4.5712	3.4780	3.4780

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	113.279	C1	C2	H12	109.619
C1	C2	H13	109.619	C2	C1	H9	111.550
C2	C1	H10	111.223	C2	C1	H11	111.223
C2	C3	C4	113.329	C2	C3	H14	109.179
C2	C3	H15	109.179	C3	C2	H12	109.083
C3	C2	H13	109.083	C3	C4	C5	112.842
C3	C4	H16	109.979	C3	C4	H17	109.979
C4	C3	H14	109.519	C4	C3	H15	109.519
C4	C5	C6	113.417	C4	C5	H18	111.360
C4	C5	H19	111.360	C5	C4	H16	109.096
C5	C4	H17	109.096	C5	C6	O7	111.197
C5	C6	O8	126.297	C6	C5	H18	107.592
C6	C5	H19	107.592	C6	O7	H20	105.118
O7	C6	O8	122.506	H9	C1	H10	107.598
H9	C1	H11	107.598	H10	C1	H11	107.447
H12	C2	H13	105.891	H14	C3	H15	105.842
H16	C4	H17	105.585	H18	C5	H19	105.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.261
3	C	-0.239
4	C	-0.234
5	C	-0.297
6	C	0.309
7	O	-0.300
8	O	-0.302
9	H	0.122
10	H	0.117
11	H	0.117
12	H	0.124
13	H	0.124
14	H	0.117
15	H	0.117
16	H	0.134
17	H	0.134
18	H	0.156
19	H	0.156
20	H	0.238

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

	x	y	z	Total
	0.219	-1.321	0.000	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.243	2.700	-0.000
y	2.700	-55.321	0.001
z	-0.000	0.001	-49.418

Traceless
	x	y	z
x	6.127	2.700	-0.000
y	2.700	-7.491	0.001
z	-0.000	0.001	1.364

Polar
3z²-r²	2.729
x²-y²	9.078
xy	2.700
xz	-0.000
yz	0.001

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

	x	y	z
x	14.711	0.067	0.000
y	0.067	11.003	-0.000
z	0.000	-0.000	9.019

<r²> (average value of r²) Å²

<r²>	514.844
(<r²>)^1/2	22.690

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

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