CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-383.835659
Energy at 298.15K	-383.849792
HF Energy	-383.835659
Nuclear repulsion energy	368.726019

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4026	3623	103.14
2	A	3292	2963	112.19
3	A	3273	2946	97.32
4	A	3272	2944	80.68
5	A	3267	2940	5.41
6	A	3239	2915	19.09
7	A	3229	2906	52.75
8	A	3226	2903	8.44
9	A	3216	2894	5.82
10	A	3198	2878	19.03
11	A	3188	2869	109.21
12	A	3181	2863	15.33
13	A	1884	1695	354.58
14	A	1662	1496	15.45
15	A	1652	1487	2.02
16	A	1647	1482	9.86
17	A	1646	1481	0.59
18	A	1645	1480	1.25
19	A	1623	1461	21.44
20	A	1568	1411	10.20
21	A	1563	1407	39.95
22	A	1541	1386	7.60
23	A	1497	1347	36.52
24	A	1453	1307	0.99
25	A	1449	1304	0.06
26	A	1431	1288	29.16
27	A	1413	1272	0.07
28	A	1391	1252	0.66
29	A	1353	1218	0.09
30	A	1269	1142	3.25
31	A	1249	1124	136.56
32	A	1219	1097	185.79
33	A	1160	1044	1.74
34	A	1145	1030	32.37
35	A	1095	985	16.01
36	A	1076	968	0.96
37	A	995	895	1.02
38	A	946	851	8.96
39	A	930	837	0.88
40	A	843	758	3.94
41	A	801	721	10.39
42	A	683	615	180.02
43	A	667	601	38.99
44	A	560	504	55.46
45	A	539	485	33.93
46	A	434	391	1.87
47	A	322	290	3.13
48	A	252	227	0.00
49	A	240	216	2.77
50	A	142	128	0.05
51	A	120	108	0.15
52	A	105	94	1.12
53	A	62	56	0.20
54	A	42	38	0.50

Unscaled Zero Point Vibrational Energy (zpe) 41458.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 37308.8 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/LANL2DZ

A	B	C
0.24646	0.02144	0.02009

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.085	-0.231	0.000
C2	2.747	0.525	-0.000
C3	1.531	-0.417	0.000
C4	0.193	0.339	-0.000
C5	-1.004	-0.619	0.000
C6	-2.335	0.084	-0.000
O7	-3.374	-0.796	0.000
O8	-2.528	1.285	-0.000
H9	4.924	0.458	-0.000
H10	4.175	-0.864	0.878
H11	4.175	-0.864	-0.877
H12	2.698	1.173	-0.871
H13	2.698	1.174	0.870
H14	1.583	-1.066	0.872
H15	1.583	-1.066	-0.872
H16	0.137	0.987	-0.868
H17	0.137	0.987	0.867
H18	-0.983	-1.271	0.866
H19	-0.983	-1.271	-0.866
H20	-4.237	-0.382	-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		1.5371	2.5610	3.9341	5.1041	6.4276	7.4811	6.7844	1.0850	1.0858	1.0858	2.1574	2.1574	2.7784	2.7784	4.2217	4.2217	5.2460	5.2460	8.3235
C2	1.5371		1.5380	2.5608	3.9214	5.1004	6.2622	5.3288	2.1782	2.1772	2.1772	1.0867	1.0867	2.1554	2.1554	2.7885	2.7885	4.2294	4.2294	7.0423
C3	2.5610	1.5380		1.5373	2.5432	3.8981	4.9202	4.4012	3.5038	2.8216	2.8216	2.1561	2.1561	1.0880	1.0880	2.1604	2.1604	2.7929	2.7929	5.7681
C4	3.9341	2.5608	1.5373		1.5331	2.5401	3.7435	2.8800	4.7327	4.2519	4.2519	2.7802	2.7802	2.1603	2.1603	1.0842	1.0842	2.1739	2.1739	4.4879
C5	5.1041	3.9214	2.5432	1.5331		1.5049	2.3770	2.4384	6.0250	5.2589	5.2589	4.2041	4.2041	2.7662	2.7662	2.1528	2.1528	1.0845	1.0845	3.2415
C6	6.4276	5.1004	3.8981	2.5401	1.5049		1.3625	1.2163	7.2681	6.6369	6.6369	5.2221	5.2221	4.1748	4.1748	2.7710	2.7709	2.1009	2.1009	1.9586
O7	7.4811	6.2622	4.9202	3.7435	2.3770	1.3625		2.2469	8.3926	7.6009	7.6009	6.4428	6.4429	5.0406	5.0406	4.0330	4.0331	2.5875	2.5874	0.9567
O8	6.7844	5.3288	4.4012	2.8800	2.4384	1.2163	2.2469		7.4973	7.0935	7.0935	5.2987	5.2987	4.8148	4.8149	2.8183	2.8183	3.1096	3.1097	2.3876
H9	1.0850	2.1782	3.5038	4.7327	6.0250	7.2681	8.3926	7.4973		1.7542	1.7542	2.4951	2.4951	3.7741	3.7741	4.8933	4.8934	6.2154	6.2154	9.1992
H10	1.0858	2.1772	2.8216	4.2519	5.2589	6.6369	7.6009	7.0935	1.7542		1.7547	3.0643	2.5167	2.6003	3.1339	4.7726	4.4422	5.1744	5.4602	8.4716
H11	1.0858	2.1772	2.8216	4.2519	5.2589	6.6369	7.6009	7.0935	1.7542	1.7547		2.5167	3.0643	3.1339	2.6003	4.4422	4.7726	5.4602	5.1744	8.4715
H12	2.1574	1.0867	2.1561	2.7802	4.2041	5.2221	6.4428	5.2987	2.4951	3.0643	2.5167		1.7414	3.0486	2.5015	2.5673	3.1004	4.7477	4.4187	7.1602
H13	2.1574	1.0867	2.1561	2.7802	4.2041	5.2221	6.4429	5.2987	2.4951	2.5167	3.0643	1.7414		2.5015	3.0486	3.1004	2.5673	4.4187	4.7478	7.1602
H14	2.7784	2.1554	1.0880	2.1603	2.7662	4.1748	5.0406	4.8148	3.7741	2.6003	3.1339	3.0486	2.5015		1.7436	3.0545	2.5110	2.5741	3.1059	5.9243
H15	2.7784	2.1554	1.0880	2.1603	2.7662	4.1748	5.0406	4.8149	3.7741	3.1339	2.6003	2.5015	3.0486	1.7436		2.5110	3.0545	3.1058	2.5741	5.9243
H16	4.2217	2.7885	2.1604	1.0842	2.1528	2.7710	4.0330	2.8183	4.8933	4.7726	4.4422	2.5673	3.1004	3.0545	2.5110		1.7349	3.0595	2.5210	4.6648
H17	4.2217	2.7885	2.1604	1.0842	2.1528	2.7709	4.0331	2.8183	4.8934	4.4422	4.7726	3.1004	2.5673	2.5110	3.0545	1.7349		2.5210	3.0595	4.6648
H18	5.2460	4.2294	2.7929	2.1739	1.0845	2.1009	2.5875	3.1096	6.2154	5.1744	5.4602	4.7477	4.4187	2.5741	3.1058	3.0595	2.5210		1.7323	3.4826
H19	5.2460	4.2294	2.7929	2.1739	1.0845	2.1009	2.5874	3.1097	6.2154	5.4602	5.1744	4.4187	4.7478	3.1059	2.5741	2.5210	3.0595	1.7323		3.4825
H20	8.3235	7.0423	5.7681	4.4879	3.2415	1.9586	0.9567	2.3876	9.1992	8.4716	8.4715	7.1602	7.1602	5.9243	5.9243	4.6648	4.6648	3.4826	3.4825

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	112.778	C1	C2	H12	109.422
C1	C2	H13	109.422	C2	C1	H9	111.172
C2	C1	H10	111.038	C2	C1	H11	111.038
C2	C3	C4	112.755	C2	C3	H14	109.128
C2	C3	H15	109.128	C3	C2	H12	109.263
C3	C2	H13	109.263	C3	C4	C5	111.848
C3	C4	H16	109.788	C3	C4	H17	109.788
C4	C3	H14	109.562	C4	C3	H15	109.562
C4	C5	C6	113.467	C4	C5	H18	111.146
C4	C5	H19	111.146	C5	C4	H16	109.490
C5	C4	H17	109.490	C5	C6	O7	111.895
C5	C6	O8	126.983	C6	C5	H18	107.346
C6	C5	H19	107.347	C6	O7	H20	114.098
O7	C6	O8	121.122	H9	C1	H10	107.817
H9	C1	H11	107.816	H10	C1	H11	107.807
H12	C2	H13	106.499	H14	C3	H15	106.511
H16	C4	H17	106.279	H18	C5	H19	106.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.565
2	C	-0.267
3	C	-0.263
4	C	-0.265
5	C	-0.402
6	C	0.458
7	O	-0.614
8	O	-0.403
9	H	0.179
10	H	0.165
11	H	0.165
12	H	0.154
13	H	0.154
14	H	0.144
15	H	0.144
16	H	0.172
17	H	0.172
18	H	0.217
19	H	0.217
20	H	0.437

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

	x	y	z	Total
	0.631	-1.749	0.000	1.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.079	3.634	-0.000
y	3.634	-58.090	0.001
z	-0.000	0.001	-49.444

Traceless
	x	y	z
x	6.688	3.634	-0.000
y	3.634	-9.829	0.001
z	-0.000	0.001	3.140

Polar
3z²-r²	6.281
x²-y²	11.011
xy	3.634
xz	-0.000
yz	0.001

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

	x	y	z
x	11.210	-0.016	0.000
y	-0.016	9.404	-0.000
z	0.000	-0.000	7.641

<r²> (average value of r²) Å²

<r²>	515.408
(<r²>)^1/2	22.703

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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