CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-72.984232
Energy at 298.15K	-72.997734
HF Energy	-72.984232
Nuclear repulsion energy	203.418064

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3539	27.94
2	A	3120	3021	196.89
3	A	3109	3011	82.87
4	A	3109	3011	44.96
5	A	3088	2991	1.85
6	A	3071	2974	18.64
7	A	3054	2957	58.72
8	A	3048	2952	3.76
9	A	3042	2946	4.42
10	A	3026	2930	19.97
11	A	3022	2927	88.76
12	A	3009	2914	22.38
13	A	1690	1637	218.77
14	A	1522	1474	17.23
15	A	1514	1466	2.95
16	A	1509	1461	10.42
17	A	1504	1456	0.89
18	A	1500	1453	0.31
19	A	1478	1431	23.12
20	A	1425	1380	4.55
21	A	1413	1369	32.10
22	A	1396	1352	6.14
23	A	1354	1311	31.90
24	A	1327	1285	0.58
25	A	1325	1283	0.06
26	A	1295	1254	17.12
27	A	1287	1246	0.02
28	A	1261	1221	0.22
29	A	1218	1180	0.02
30	A	1141	1105	53.39
31	A	1131	1096	1.31
32	A	1094	1059	132.53
33	A	1076	1042	8.80
34	A	1059	1026	87.18
35	A	1013	981	52.65
36	A	973	942	0.19
37	A	916	887	0.79
38	A	856	829	2.75
39	A	850	823	6.67
40	A	761	737	1.21
41	A	728	705	15.06
42	A	627	607	142.85
43	A	602	583	18.58
44	A	513	496	32.12
45	A	490	475	30.76
46	A	396	383	1.26
47	A	296	287	2.88
48	A	227	220	0.02
49	A	218	211	2.18
50	A	129	125	0.03
51	A	109	105	0.15
52	A	94	91	1.00
53	A	57	55	0.17
54	A	36	35	0.29

Unscaled Zero Point Vibrational Energy (zpe) 38378.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 37165.7 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 B3LYP/CEP-31G

A	B	C
0.23467	0.02089	0.01953

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.135	-0.234	0.000
C2	2.782	0.534	-0.000
C3	1.554	-0.422	0.000
C4	0.199	0.342	-0.000
C5	-1.011	-0.630	0.000
C6	-2.359	0.088	-0.000
O7	-3.426	-0.828	0.000
O8	-2.564	1.322	-0.000
H9	4.993	0.462	0.000
H10	4.223	-0.880	0.893
H11	4.223	-0.880	-0.893
H12	2.730	1.194	-0.887
H13	2.730	1.195	0.887
H14	1.608	-1.084	0.888
H15	1.608	-1.084	-0.888
H16	0.139	1.002	-0.884
H17	0.139	1.002	0.883
H18	-0.990	-1.295	0.882
H19	-0.990	-1.296	-0.882
H20	-4.290	-0.349	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		1.5554	2.5879	3.9780	5.1613	6.5022	7.5838	6.8773	1.1045	1.1058	1.1058	2.1907	2.1907	2.8099	2.8099	4.2745	4.2745	5.3080	5.3080	8.4258
C2	1.5554		1.5567	2.5906	3.9679	5.1607	6.3554	5.4040	2.2118	2.2073	2.2073	1.1071	1.1071	2.1873	2.1873	2.8256	2.8256	4.2845	4.2846	7.1271
C3	2.5879	1.5567		1.5558	2.5734	3.9464	4.9960	4.4722	3.5508	2.8512	2.8512	2.1876	2.1876	1.1086	1.1086	2.1933	2.1933	2.8309	2.8309	5.8445
C4	3.9780	2.5906	1.5558		1.5518	2.5706	3.8084	2.9316	4.7956	4.2992	4.2992	2.8149	2.8149	2.1926	2.1926	1.1047	1.1047	2.2074	2.2074	4.5416
C5	5.1613	3.9679	2.5734	1.5518		1.5277	2.4225	2.4944	6.1024	5.3154	5.3154	4.2562	4.2562	2.8027	2.8027	2.1836	2.1836	1.1051	1.1051	3.2910
C6	6.5022	5.1607	3.9464	2.5706	1.5277		1.4062	1.2503	7.3616	6.7126	6.7126	5.2836	5.2836	4.2313	4.2314	2.8034	2.8034	2.1371	2.1371	1.9796
O7	7.5838	6.3554	4.9960	3.8084	2.4225	1.4062		2.3164	8.5166	7.7004	7.7004	6.5403	6.5403	5.1178	5.1179	4.1037	4.1036	2.6317	2.6318	0.9888
O8	6.8773	5.4040	4.4722	2.9316	2.4944	1.2503	2.3164		7.6057	7.1908	7.1908	5.3699	5.3698	4.8974	4.8975	2.8623	2.8621	3.1788	3.1789	2.4020
H9	1.1045	2.2118	3.5508	4.7956	6.1024	7.3616	8.5166	7.6057		1.7864	1.7864	2.5380	2.5380	3.8254	3.8254	4.9626	4.9626	6.2981	6.2981	9.3182
H10	1.1058	2.2073	2.8512	4.2992	5.3154	6.7126	7.7004	7.1908	1.7864		1.7858	3.1143	2.5557	2.6225	3.1700	4.8344	4.4962	5.2297	5.5227	8.5760
H11	1.1058	2.2073	2.8512	4.2992	5.3154	6.7126	7.7004	7.1908	1.7864	1.7858		2.5557	3.1143	3.1700	2.6225	4.4962	4.8344	5.5227	5.2297	8.5761
H12	2.1907	1.1071	2.1876	2.8149	4.2562	5.2836	6.5403	5.3699	2.5380	3.1143	2.5557		1.7738	3.0986	2.5400	2.5982	3.1441	4.8140	4.4772	7.2427
H13	2.1907	1.1071	2.1876	2.8149	4.2562	5.2836	6.5403	5.3698	2.5380	2.5557	3.1143	1.7738		2.5400	3.0986	3.1441	2.5982	4.4772	4.8140	7.2426
H14	2.8099	2.1873	1.1086	2.1926	2.8027	4.2313	5.1178	4.8974	3.8254	2.6225	3.1700	3.0986	2.5400		1.7758	3.1060	2.5512	2.6072	3.1513	6.0099
H15	2.8099	2.1873	1.1086	2.1926	2.8027	4.2314	5.1179	4.8975	3.8254	3.1700	2.6225	2.5400	3.0986	1.7758		2.5512	3.1060	3.1513	2.6072	6.0100
H16	4.2745	2.8256	2.1933	1.1047	2.1836	2.8034	4.1037	2.8623	4.9626	4.8344	4.4962	2.5982	3.1441	3.1060	2.5512		1.7673	3.1101	2.5602	4.7145
H17	4.2745	2.8256	2.1933	1.1047	2.1836	2.8034	4.1036	2.8621	4.9626	4.4962	4.8344	3.1441	2.5982	2.5512	3.1060	1.7673		2.5602	3.1101	4.7143
H18	5.3080	4.2845	2.8309	2.2074	1.1051	2.1371	2.6317	3.1788	6.2981	5.2297	5.5227	4.8140	4.4772	2.6072	3.1513	3.1101	2.5602		1.7642	3.5443
H19	5.3080	4.2846	2.8309	2.2074	1.1051	2.1371	2.6318	3.1789	6.2981	5.5227	5.2297	4.4772	4.8140	3.1513	2.6072	2.5602	3.1101	1.7642		3.5444
H20	8.4258	7.1271	5.8445	4.5416	3.2910	1.9796	0.9888	2.4020	9.3182	8.5760	8.5761	7.2427	7.2426	6.0099	6.0100	4.7145	4.7143	3.5443	3.5444

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	112.517	C1	C2	H12	109.580
C1	C2	H13	109.580	C2	C1	H9	111.386
C2	C1	H10	110.953	C2	C1	H11	110.953
C2	C3	C4	112.674	C2	C3	H14	109.148
C2	C3	H15	109.148	C3	C2	H12	109.255
C3	C2	H13	109.255	C3	C4	C5	111.810
C3	C4	H16	109.898	C3	C4	H17	109.898
C4	C3	H14	109.619	C4	C3	H15	109.619
C4	C5	C6	113.172	C4	C5	H18	111.250
C4	C5	H19	111.250	C5	C4	H16	109.418
C5	C4	H17	109.418	C5	C6	O7	111.254
C5	C6	O8	127.482	C6	C5	H18	107.440
C6	C5	H19	107.440	C6	O7	H20	110.283
O7	C6	O8	121.264	H9	C1	H10	107.848
H9	C1	H11	107.848	H10	C1	H11	107.696
H12	C2	H13	106.469	H14	C3	H15	106.438
H16	C4	H17	106.241	H18	C5	H19	105.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	C	-0.144
3	C	-0.260
4	C	-0.246
5	C	-0.112
6	C	-0.201
7	O	-0.317
8	O	-0.098
9	H	0.165
10	H	0.126
11	H	0.126
12	H	0.110
13	H	0.110
14	H	0.099
15	H	0.099
16	H	0.128
17	H	0.128
18	H	0.159
19	H	0.159
20	H	0.376

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

	x	y	z	Total
	0.705	-1.549	0.000	1.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.623	3.125	-0.001
y	3.125	-56.489	0.001
z	-0.001	0.001	-48.569

Traceless
	x	y	z
x	5.906	3.125	-0.001
y	3.125	-8.893	0.001
z	-0.001	0.001	2.987

Polar
3z²-r²	5.974
x²-y²	9.866
xy	3.125
xz	-0.001
yz	0.001

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

	x	y	z
x	13.239	-0.014	0.000
y	-0.014	9.955	-0.000
z	0.000	-0.000	7.805

<r²> (average value of r²) Å²

<r²>	417.112
(<r²>)^1/2	20.423

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

using model chemistry: B3LYP/CEP-31G

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-31G

States and conformations

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