CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-386.285509
Energy at 298.15K	-386.299259
HF Energy	-386.285509
Nuclear repulsion energy	370.207256

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3615	35.01
2	A	3107	2991	45.77
3	A	3102	2986	108.55
4	A	3096	2981	13.38
5	A	3072	2957	1.48
6	A	3060	2946	18.40
7	A	3053	2940	46.14
8	A	3044	2930	2.47
9	A	3034	2921	4.55
10	A	3033	2920	44.09
11	A	3026	2913	33.54
12	A	3010	2897	14.29
13	A	1847	1778	277.92
14	A	1521	1465	11.62
15	A	1513	1456	9.78
16	A	1511	1455	4.67
17	A	1499	1443	0.69
18	A	1494	1438	0.33
19	A	1469	1414	17.59
20	A	1437	1383	49.40
21	A	1421	1368	9.01
22	A	1413	1360	7.53
23	A	1370	1319	23.51
24	A	1349	1298	0.87
25	A	1343	1293	0.05
26	A	1321	1272	2.16
27	A	1303	1255	0.09
28	A	1270	1223	33.62
29	A	1231	1185	0.05
30	A	1175	1131	221.27
31	A	1144	1101	1.32
32	A	1133	1091	52.86
33	A	1082	1042	4.23
34	A	1075	1035	6.82
35	A	1032	994	12.37
36	A	981	945	0.47
37	A	926	891	6.25
38	A	879	847	2.71
39	A	860	828	8.18
40	A	766	737	6.52
41	A	729	702	16.40
42	A	685	659	95.01
43	A	642	618	29.82
44	A	530	510	24.03
45	A	510	491	22.82
46	A	404	389	0.98
47	A	306	295	1.75
48	A	245	236	0.00
49	A	224	216	2.05
50	A	139	134	0.02
51	A	117	113	0.18
52	A	97	93	0.91
53	A	60	58	0.02
54	A	38	37	0.29

Unscaled Zero Point Vibrational Energy (zpe) 38740.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 37295.7 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 B3PW91/6-311G*

A	B	C
0.24814	0.02168	0.02031

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.064	-0.218	0.000
C2	2.730	0.520	-0.000
C3	1.524	-0.416	0.000
C4	0.189	0.322	-0.000
C5	-1.003	-0.623	0.000
C6	-2.331	0.086	-0.000
O7	-3.358	-0.791	0.000
O8	-2.503	1.278	-0.000
H9	4.908	0.479	-0.000
H10	4.166	-0.858	0.883
H11	4.166	-0.858	-0.882
H12	2.675	1.180	-0.875
H13	2.675	1.180	0.875
H14	1.579	-1.077	0.876
H15	1.579	-1.078	-0.876
H16	0.126	0.982	-0.872
H17	0.126	0.982	0.872
H18	-0.985	-1.291	0.870
H19	-0.984	-1.291	-0.870
H20	-4.172	-0.268	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		1.5245	2.5478	3.9127	5.0835	6.4022	7.4441	6.7355	1.0938	1.0950	1.0950	2.1560	2.1560	2.7716	2.7716	4.2084	4.2084	5.2341	5.2341	8.2361
C2	1.5245		1.5267	2.5488	3.9043	5.0794	6.2275	5.2879	2.1780	2.1773	2.1773	1.0974	1.0974	2.1549	2.1549	2.7850	2.7850	4.2229	4.2229	6.9467
C3	2.5478	1.5267		1.5259	2.5357	3.8876	4.8963	4.3691	3.4999	2.8206	2.8206	2.1538	2.1538	1.0988	1.0988	2.1614	2.1614	2.7953	2.7954	5.6978
C4	3.9127	2.5488	1.5259		1.5217	2.5308	3.7175	2.8567	4.7213	4.2418	4.2418	2.7718	2.7718	2.1586	2.1586	1.0954	1.0954	2.1763	2.1763	4.4005
C5	5.0835	3.9043	2.5357	1.5217		1.5055	2.3607	2.4216	6.0126	5.2496	5.2496	4.1890	4.1890	2.7643	2.7643	2.1478	2.1478	1.0967	1.0967	3.1885
C6	6.4022	5.0794	3.8876	2.5308	1.5055		1.3511	1.2035	7.2491	6.6246	6.6246	5.1982	5.1982	4.1725	4.1725	2.7564	2.7564	2.1136	2.1136	1.8748
O7	7.4441	6.2275	4.8963	3.7175	2.3607	1.3511		2.2384	8.3625	7.5761	7.5762	6.4070	6.4069	5.0221	5.0222	4.0052	4.0052	2.5767	2.5768	0.9677
O8	6.7355	5.2879	4.3691	2.8567	2.4216	1.2035	2.2384		7.4539	7.0587	7.0587	5.2529	5.2528	4.7936	4.7938	2.7858	2.7856	3.1082	3.1083	2.2744
H9	1.0938	2.1780	3.4999	4.7213	6.0126	7.2491	8.3625	7.4539		1.7647	1.7647	2.4983	2.4983	3.7773	3.7773	4.8868	4.8868	6.2132	6.2132	9.1101
H10	1.0950	2.1773	2.8206	4.2418	5.2496	6.6246	7.5761	7.0587	1.7647		1.7647	3.0766	2.5253	2.5967	3.1359	4.7741	4.4400	5.1690	5.4579	8.4055
H11	1.0950	2.1773	2.8206	4.2418	5.2496	6.6246	7.5762	7.0587	1.7647	1.7647		2.5253	3.0766	3.1359	2.5967	4.4400	4.7741	5.4579	5.1690	8.4056
H12	2.1560	1.0974	2.1538	2.7718	4.1890	5.1982	6.4070	5.2529	2.4983	3.0766	2.5253		1.7500	3.0599	2.5095	2.5571	3.0969	4.7479	4.4156	7.0529
H13	2.1560	1.0974	2.1538	2.7718	4.1890	5.1982	6.4069	5.2528	2.4983	2.5253	3.0766	1.7500		2.5095	3.0599	3.0969	2.5571	4.4156	4.7479	7.0529
H14	2.7716	2.1549	1.0988	2.1586	2.7643	4.1725	5.0221	4.7936	3.7773	2.5967	3.1359	3.0599	2.5095		1.7518	3.0676	2.5208	2.5723	3.1088	5.8732
H15	2.7716	2.1549	1.0988	2.1586	2.7643	4.1725	5.0222	4.7938	3.7773	3.1359	2.5967	2.5095	3.0599	1.7518		2.5208	3.0676	3.1088	2.5723	5.8733
H16	4.2084	2.7850	2.1614	1.0954	2.1478	2.7564	4.0052	2.7858	4.8868	4.7741	4.4400	2.5571	3.0969	3.0676	2.5208		1.7442	3.0715	2.5298	4.5600
H17	4.2084	2.7850	2.1614	1.0954	2.1478	2.7564	4.0052	2.7856	4.8868	4.4400	4.7741	3.0969	2.5571	2.5208	3.0676	1.7442		2.5298	3.0715	4.5599
H18	5.2341	4.2229	2.7953	2.1763	1.0967	2.1136	2.5767	3.1082	6.2132	5.1690	5.4579	4.7479	4.4156	2.5723	3.1088	3.0715	2.5298		1.7398	3.4587
H19	5.2341	4.2229	2.7954	2.1763	1.0967	2.1136	2.5768	3.1083	6.2132	5.4579	5.1690	4.4156	4.7479	3.1088	2.5723	2.5298	3.0715	1.7398		3.4588
H20	8.2361	6.9467	5.6978	4.4005	3.1885	1.8748	0.9677	2.2744	9.1101	8.4055	8.4056	7.0529	7.0529	5.8732	5.8733	4.5600	4.5599	3.4587	3.4588

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	113.233	C1	C2	H12	109.559
C1	C2	H13	109.559	C2	C1	H9	111.523
C2	C1	H10	111.393	C2	C1	H11	111.393
C2	C3	C4	113.221	C2	C3	H14	109.238
C2	C3	H15	109.238	C3	C2	H12	109.229
C3	C2	H13	109.229	C3	C4	C5	112.619
C3	C4	H16	110.000	C3	C4	H17	110.000
C4	C3	H14	109.578	C4	C3	H15	109.578
C4	C5	C6	113.439	C4	C5	H18	111.402
C4	C5	H19	111.403	C5	C4	H16	109.223
C5	C4	H17	109.223	C5	C6	O7	111.344
C5	C6	O8	126.373	C6	C5	H18	107.586
C6	C5	H19	107.586	C6	O7	H20	106.739
O7	C6	O8	122.283	H9	C1	H10	107.464
H9	C1	H11	107.464	H10	C1	H11	107.381
H12	C2	H13	105.761	H14	C3	H15	105.713
H16	C4	H17	105.525	H18	C5	H19	104.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.650
2	C	-0.430
3	C	-0.426
4	C	-0.431
5	C	-0.549
6	C	0.458
7	O	-0.516
8	O	-0.340
9	H	0.223
10	H	0.217
11	H	0.217
12	H	0.216
13	H	0.216
14	H	0.212
15	H	0.212
16	H	0.232
17	H	0.232
18	H	0.255
19	H	0.255
20	H	0.400

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

	x	y	z	Total
	0.180	-1.340	0.000	1.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.605	2.715	-0.001
y	2.715	-55.320	0.001
z	-0.001	0.001	-48.862

Traceless
	x	y	z
x	6.486	2.715	-0.001
y	2.715	-8.087	0.001
z	-0.001	0.001	1.601

Polar
3z²-r²	3.202
x²-y²	9.715
xy	2.715
xz	-0.001
yz	0.001

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

	x	y	z
x	13.459	0.037	0.000
y	0.037	10.479	-0.000
z	0.000	-0.000	8.579

<r²> (average value of r²) Å²

<r²>	509.416
(<r²>)^1/2	22.570

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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