CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-384.221051
Energy at 298.15K	-384.234787
HF Energy	-384.221051
Nuclear repulsion energy	367.215380

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3337	8.96
2	A	3115	2996	89.29
3	A	3111	2993	35.96
4	A	3109	2990	4.08
5	A	3086	2969	1.54
6	A	3074	2958	5.79
7	A	3068	2952	29.09
8	A	3059	2943	3.33
9	A	3051	2935	2.28
10	A	3045	2930	37.47
11	A	3042	2926	15.11
12	A	3027	2912	8.03
13	A	1783	1715	162.48
14	A	1573	1513	7.92
15	A	1567	1508	8.32
16	A	1561	1502	4.52
17	A	1550	1491	0.64
18	A	1544	1485	0.68
19	A	1516	1459	20.67
20	A	1462	1406	4.60
21	A	1416	1363	23.53
22	A	1407	1354	0.93
23	A	1390	1337	35.97
24	A	1377	1324	0.54
25	A	1368	1316	0.06
26	A	1349	1298	3.53
27	A	1333	1282	0.13
28	A	1301	1251	9.21
29	A	1262	1214	0.00
30	A	1173	1128	1.23
31	A	1151	1108	48.15
32	A	1101	1059	196.86
33	A	1057	1017	0.11
34	A	1043	1003	38.40
35	A	1015	976	0.11
36	A	1000	962	27.28
37	A	920	885	1.98
38	A	884	850	6.13
39	A	856	823	1.28
40	A	783	754	1.12
41	A	745	717	13.78
42	A	659	634	109.27
43	A	623	600	21.87
44	A	528	508	34.43
45	A	505	486	31.04
46	A	408	392	0.87
47	A	303	291	2.33
48	A	245	236	0.01
49	A	227	218	2.11
50	A	138	132	0.01
51	A	123	118	0.17
52	A	98	94	0.87
53	A	60	58	0.00
54	A	35	34	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38846.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37370.1 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 B3LYP/3-21G*

A	B	C
0.24002	0.02152	0.02012

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.086	-0.215	0.000
C2	2.736	0.534	-0.000
C3	1.532	-0.434	0.000
C4	0.181	0.308	-0.000
C5	-1.016	-0.655	0.000
C6	-2.327	0.096	-0.000
O7	-3.390	-0.790	0.000
O8	-2.480	1.312	-0.000
H9	4.926	0.488	-0.000
H10	4.173	-0.852	0.888
H11	4.173	-0.852	-0.887
H12	2.674	1.183	-0.884
H13	2.674	1.183	0.883
H14	1.593	-1.084	0.884
H15	1.593	-1.085	-0.884
H16	0.115	0.960	-0.879
H17	0.115	0.960	0.879
H18	-0.999	-1.310	0.880
H19	-0.999	-1.311	-0.879
H20	-4.235	-0.260	-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		1.5436	2.5631	3.9397	5.1208	6.4207	7.4978	6.7410	1.0956	1.0964	1.0964	2.1740	2.1740	2.7841	2.7841	4.2338	4.2338	5.2752	5.2752	8.3211
C2	1.5436		1.5443	2.5646	3.9354	5.0818	6.2669	5.2734	2.1911	2.1847	2.1847	1.0980	1.0980	2.1690	2.1690	2.7975	2.7975	4.2568	4.2568	7.0158
C3	2.5631	1.5443		1.5419	2.5578	3.8958	4.9349	4.3757	3.5172	2.8167	2.8167	2.1676	2.1676	1.0992	1.0992	2.1743	2.1743	2.8191	2.8191	5.7700
C4	3.9397	2.5646	1.5419		1.5363	2.5172	3.7359	2.8439	4.7487	4.2506	4.2506	2.7857	2.7857	2.1717	2.1717	1.0965	1.0965	2.1878	2.1878	4.4526
C5	5.1208	3.9354	2.5578	1.5363		1.5110	2.3776	2.4515	6.0512	5.2676	5.2676	4.2158	4.2158	2.7884	2.7884	2.1583	2.1583	1.0973	1.0973	3.2432
C6	6.4207	5.0818	3.8958	2.5172	1.5110		1.3837	1.2251	7.2641	6.6283	6.6283	5.1937	5.1937	4.1889	4.1889	2.7352	2.7352	2.1255	2.1255	1.9408
O7	7.4978	6.2669	4.9349	3.7359	2.3776	1.3837		2.2904	8.4137	7.6145	7.6145	6.4376	6.4376	5.0695	5.0695	4.0145	4.0145	2.6003	2.6003	0.9978
O8	6.7410	5.2734	4.3757	2.8439	2.4515	1.2251	2.2904		7.4519	7.0517	7.0518	5.2308	5.2308	4.8079	4.8079	2.7619	2.7618	3.1376	3.1376	2.3561
H9	1.0956	2.1911	3.5172	4.7487	6.0512	7.2641	8.4137	7.4519		1.7757	1.7757	2.5170	2.5170	3.7900	3.7900	4.9142	4.9142	6.2542	6.2542	9.1919
H10	1.0964	2.1847	2.8167	4.2506	5.2676	6.6283	7.6145	7.0517	1.7757		1.7752	3.0860	2.5272	2.5896	3.1378	4.7827	4.4444	5.1915	5.4840	8.4751
H11	1.0964	2.1847	2.8167	4.2506	5.2676	6.6283	7.6145	7.0518	1.7757	1.7752		2.5272	3.0860	3.1378	2.5896	4.4444	4.7827	5.4840	5.1915	8.4751
H12	2.1740	1.0980	2.1676	2.7857	4.2158	5.1937	6.4376	5.2308	2.5170	3.0860	2.5272		1.7668	3.0712	2.5116	2.5693	3.1158	4.7763	4.4391	7.1133
H13	2.1740	1.0980	2.1676	2.7857	4.2158	5.1937	6.4376	5.2308	2.5170	2.5272	3.0860	1.7668		2.5116	3.0712	3.1157	2.5693	4.4391	4.7764	7.1133
H14	2.7841	2.1690	1.0992	2.1717	2.7884	4.1889	5.0695	4.8079	3.7900	2.5896	3.1378	3.0712	2.5116		1.7684	3.0785	2.5234	2.6019	3.1433	5.9525
H15	2.7841	2.1690	1.0992	2.1717	2.7884	4.1889	5.0695	4.8079	3.7900	3.1378	2.5896	2.5116	3.0712	1.7684		2.5234	3.0785	3.1433	2.6019	5.9525
H16	4.2338	2.7975	2.1743	1.0965	2.1583	2.7352	4.0145	2.7619	4.9142	4.7827	4.4444	2.5693	3.1157	3.0785	2.5234		1.7585	3.0803	2.5289	4.6023
H17	4.2338	2.7975	2.1743	1.0965	2.1583	2.7352	4.0145	2.7618	4.9142	4.4444	4.7827	3.1158	2.5693	2.5234	3.0785	1.7585		2.5289	3.0803	4.6023
H18	5.2752	4.2568	2.8191	2.1878	1.0973	2.1255	2.6003	3.1376	6.2542	5.1915	5.4840	4.7763	4.4391	2.6019	3.1433	3.0803	2.5289		1.7590	3.5145
H19	5.2752	4.2568	2.8191	2.1878	1.0973	2.1255	2.6003	3.1376	6.2542	5.4840	5.1915	4.4391	4.7764	3.1433	2.6019	2.5289	3.0803	1.7590		3.5144
H20	8.3211	7.0158	5.7700	4.4526	3.2432	1.9408	0.9978	2.3561	9.1919	8.4751	8.4751	7.1133	7.1133	5.9525	5.9525	4.6023	4.6023	3.5145	3.5144

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	112.203	C1	C2	H12	109.612
C1	C2	H13	109.612	C2	C1	H9	111.101
C2	C1	H10	110.551	C2	C1	H11	110.551
C2	C3	C4	112.401	C2	C3	H14	109.110
C2	C3	H15	109.110	C3	C2	H12	109.073
C3	C2	H13	109.073	C3	C4	C5	112.391
C3	C4	H16	109.845	C3	C4	H17	109.846
C4	C3	H14	109.487	C4	C3	H15	109.487
C4	C5	C6	111.389	C4	C5	H18	111.249
C4	C5	H19	111.249	C5	C4	H16	108.983
C5	C4	H17	108.983	C5	C6	O7	110.369
C5	C6	O8	126.955	C6	C5	H18	108.104
C6	C5	H19	108.104	C6	O7	H20	108.074
O7	C6	O8	122.675	H9	C1	H10	108.212
H9	C1	H11	108.212	H10	C1	H11	108.110
H12	C2	H13	107.133	H14	C3	H15	107.102
H16	C4	H17	106.620	H18	C5	H19	106.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.552
2	C	-0.377
3	C	-0.362
4	C	-0.358
5	C	-0.473
6	C	0.634
7	O	-0.557
8	O	-0.481
9	H	0.187
10	H	0.185
11	H	0.185
12	H	0.188
13	H	0.188
14	H	0.182
15	H	0.182
16	H	0.203
17	H	0.203
18	H	0.231
19	H	0.231
20	H	0.359

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

	x	y	z	Total
	0.067	-1.188	0.000	1.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.476	1.893	-0.000
y	1.893	-54.946	0.001
z	-0.000	0.001	-48.754

Traceless
	x	y	z
x	7.374	1.893	-0.000
y	1.893	-8.331	0.001
z	-0.000	0.001	0.957

Polar
3z²-r²	1.915
x²-y²	10.470
xy	1.893
xz	-0.000
yz	0.001

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

	x	y	z
x	12.110	0.084	0.000
y	0.084	9.163	-0.000
z	0.000	-0.000	7.455

<r²> (average value of r²) Å²

<r²>	513.500
(<r²>)^1/2	22.661

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

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

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