CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-73.004001
Energy at 298.15K	-73.017610
HF Energy	-73.004001
Nuclear repulsion energy	203.934911

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3526	23.56
2	A	3068	2990	155.20
3	A	3066	2987	67.15
4	A	3061	2983	22.89
5	A	3039	2961	2.21
6	A	3019	2942	20.02
7	A	3008	2931	49.64
8	A	3001	2925	7.81
9	A	2992	2916	4.52
10	A	2978	2902	24.16
11	A	2974	2898	79.86
12	A	2959	2883	19.60
13	A	1687	1644	226.48
14	A	1536	1497	13.38
15	A	1525	1486	2.83
16	A	1521	1482	8.53
17	A	1515	1476	1.33
18	A	1512	1473	0.40
19	A	1490	1452	23.35
20	A	1430	1393	3.47
21	A	1412	1376	27.92
22	A	1396	1360	2.83
23	A	1358	1323	31.91
24	A	1332	1298	0.67
25	A	1327	1293	0.00
26	A	1299	1266	14.45
27	A	1293	1260	0.00
28	A	1264	1232	0.19
29	A	1232	1201	0.01
30	A	1152	1122	0.52
31	A	1140	1110	47.44
32	A	1091	1063	159.33
33	A	1072	1045	6.43
34	A	1053	1026	81.56
35	A	1007	981	45.90
36	A	980	955	0.11
37	A	912	889	0.33
38	A	859	837	4.22
39	A	850	828	1.65
40	A	768	748	1.10
41	A	736	717	9.36
42	A	632	616	139.16
43	A	600	584	19.30
44	A	515	502	29.02
45	A	490	477	30.88
46	A	397	387	1.11
47	A	296	288	2.80
48	A	231	225	0.01
49	A	219	214	2.09
50	A	130	127	0.04
51	A	109	106	0.20
52	A	95	93	0.95
53	A	56	55	0.18
54	A	34	33	0.23

Unscaled Zero Point Vibrational Energy (zpe) 38165.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 37191.8 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 B3LYP/CEP-121G

A	B	C
0.23669	0.02094	0.01959

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.131	-0.230	0.000
C2	2.779	0.528	-0.000
C3	1.551	-0.422	0.000
C4	0.197	0.337	-0.000
C5	-1.012	-0.629	0.000
C6	-2.356	0.088	-0.000
O7	-3.424	-0.823	0.000
O8	-2.556	1.319	-0.000
H9	4.979	0.469	-0.000
H10	4.225	-0.872	0.888
H11	4.225	-0.872	-0.888
H12	2.727	1.187	-0.882
H13	2.727	1.187	0.881
H14	1.604	-1.081	0.883
H15	1.604	-1.082	-0.882
H16	0.137	0.995	-0.879
H17	0.137	0.995	0.878
H18	-0.991	-1.293	0.877
H19	-0.991	-1.293	-0.877
H20	-4.281	-0.340	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		1.5506	2.5880	3.9752	5.1591	6.4957	7.5783	6.8646	1.0986	1.0997	1.0997	2.1812	2.1812	2.8096	2.8096	4.2692	4.2692	5.3049	5.3049	8.4137
C2	1.5506		1.5527	2.5890	3.9636	5.1540	6.3479	5.3931	2.2013	2.2002	2.2002	1.1018	1.1018	2.1797	2.1797	2.8226	2.8226	4.2776	4.2777	7.1134
C3	2.5880	1.5527		1.5519	2.5712	3.9402	4.9904	4.4606	3.5424	2.8539	2.8539	2.1792	2.1792	1.1032	1.1032	2.1857	2.1857	2.8264	2.8265	5.8327
C4	3.9752	2.5890	1.5519		1.5474	2.5654	3.8018	2.9230	4.7842	4.2986	4.2986	2.8107	2.8107	2.1840	2.1840	1.0993	1.0993	2.1991	2.1991	4.5292
C5	5.1591	3.9636	2.5712	1.5474		1.5233	2.4192	2.4857	6.0912	5.3179	5.3179	4.2490	4.2490	2.7977	2.7977	2.1749	2.1749	1.1000	1.1000	3.2820
C6	6.4957	5.1540	3.9402	2.5654	1.5233		1.4032	1.2476	7.3456	6.7104	6.7104	5.2748	5.2748	4.2225	4.2225	2.7952	2.7952	2.1303	2.1303	1.9720
O7	7.5783	6.3479	4.9904	3.8018	2.4192	1.4032		2.3115	8.5016	7.7005	7.7005	6.5303	6.5303	5.1108	5.1108	4.0936	4.0936	2.6278	2.6278	0.9846
O8	6.8646	5.3931	4.4606	2.9230	2.4857	1.2476	2.3115		7.5831	7.1817	7.1817	5.3575	5.3574	4.8833	4.8834	2.8515	2.8513	3.1686	3.1687	2.3939
H9	1.0986	2.2013	3.5424	4.7842	6.0912	7.3456	8.5016	7.5831		1.7759	1.7759	2.5233	2.5233	3.8180	3.8179	4.9491	4.9491	6.2865	6.2865	9.2960
H10	1.0997	2.2002	2.8539	4.2986	5.3179	6.7104	7.7005	7.1817	1.7759		1.7757	3.1009	2.5465	2.6300	3.1705	4.8288	4.4942	5.2337	5.5232	8.5696
H11	1.0997	2.2002	2.8539	4.2986	5.3179	6.7104	7.7005	7.1817	1.7759	1.7757		2.5465	3.1009	3.1705	2.6300	4.4942	4.8288	5.5231	5.2337	8.5696
H12	2.1812	1.1018	2.1792	2.8107	4.2490	5.2748	6.5303	5.3575	2.5233	3.1009	2.5465		1.7631	3.0854	2.5312	2.5965	3.1368	4.8026	4.4691	7.2266
H13	2.1812	1.1018	2.1792	2.8107	4.2490	5.2748	6.5303	5.3574	2.5233	2.5465	3.1009	1.7631		2.5312	3.0854	3.1368	2.5965	4.4691	4.8026	7.2266
H14	2.8096	2.1797	1.1032	2.1840	2.7977	4.2225	5.1108	4.8833	3.8180	2.6300	3.1705	3.0854	2.5312		1.7654	3.0926	2.5423	2.6036	3.1424	5.9970
H15	2.8096	2.1797	1.1032	2.1840	2.7977	4.2225	5.1108	4.8834	3.8179	3.1705	2.6300	2.5312	3.0854	1.7654		2.5423	3.0926	3.1424	2.6037	5.9971
H16	4.2692	2.8226	2.1857	1.0993	2.1749	2.7952	4.0936	2.8515	4.9491	4.8288	4.4942	2.5965	3.1368	3.0926	2.5423		1.7567	3.0966	2.5512	4.6989
H17	4.2692	2.8226	2.1857	1.0993	2.1749	2.7952	4.0936	2.8513	4.9491	4.4942	4.8288	3.1368	2.5965	2.5423	3.0926	1.7567		2.5512	3.0966	4.6988
H18	5.3049	4.2776	2.8264	2.1991	1.1000	2.1303	2.6278	3.1686	6.2865	5.2337	5.5231	4.8026	4.4691	2.6036	3.1424	3.0966	2.5512		1.7536	3.5357
H19	5.3049	4.2777	2.8265	2.1991	1.1000	2.1303	2.6278	3.1687	6.2865	5.5232	5.2337	4.4691	4.8026	3.1424	2.6037	2.5512	3.0966	1.7536		3.5358
H20	8.4137	7.1134	5.8327	4.5292	3.2820	1.9720	0.9846	2.3939	9.2960	8.5696	8.5696	7.2266	7.2266	5.9970	5.9971	4.6989	4.6988	3.5357	3.5358

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	113.008	C1	C2	H12	109.482
C1	C2	H13	109.482	C2	C1	H9	111.244
C2	C1	H10	111.094	C2	C1	H11	111.094
C2	C3	C4	113.005	C2	C3	H14	109.135
C2	C3	H15	109.135	C3	C2	H12	109.178
C3	C2	H13	109.178	C3	C4	C5	112.120
C3	C4	H16	109.882	C3	C4	H17	109.882
C4	C3	H14	109.529	C4	C3	H15	109.529
C4	C5	C6	113.324	C4	C5	H18	111.211
C4	C5	H19	111.212	C5	C4	H16	109.352
C5	C4	H17	109.352	C5	C6	O7	111.449
C5	C6	O8	127.270	C6	C5	H18	107.501
C6	C5	H19	107.501	C6	O7	H20	110.122
O7	C6	O8	121.281	H9	C1	H10	107.780
H9	C1	H11	107.780	H10	C1	H11	107.685
H12	C2	H13	106.289	H14	C3	H15	106.285
H16	C4	H17	106.068	H18	C5	H19	105.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.196
3	C	-0.239
4	C	-0.225
5	C	-0.343
6	C	0.062
7	O	-0.365
8	O	-0.152
9	H	0.148
10	H	0.140
11	H	0.140
12	H	0.127
13	H	0.127
14	H	0.116
15	H	0.116
16	H	0.142
17	H	0.142
18	H	0.179
19	H	0.179
20	H	0.374

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

	x	y	z	Total
	0.622	-1.474	0.000	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.973	2.978	-0.001
y	2.978	-57.251	0.001
z	-0.001	0.001	-49.612

Traceless
	x	y	z
x	6.459	2.978	-0.001
y	2.978	-8.959	0.001
z	-0.001	0.001	2.500

Polar
3z²-r²	5.000
x²-y²	10.279
xy	2.978
xz	-0.001
yz	0.001

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

	x	y	z
x	13.842	0.060	0.000
y	0.060	11.020	-0.000
z	0.000	-0.000	9.024

<r²> (average value of r²) Å²

<r²>	416.368
(<r²>)^1/2	20.405

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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