CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-381.274391
Energy at 298.15K	-381.287494
HF Energy	-381.274391
Nuclear repulsion energy	363.577092

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3325	14.79
2	A	3524	3112	2.83
3	A	3523	3111	1.40
4	A	3502	3092	4.00
5	A	3491	3083	1.17
6	A	3479	3072	0.04
7	A	3474	3068	0.00
8	A	3390	2993	4.52
9	A	3383	2987	4.47
10	A	3374	2980	0.58
11	A	3372	2978	1.71
12	A	3349	2958	2.43
13	A	1933	1706	64.76
14	A	1705	1505	3.63
15	A	1694	1496	1.20
16	A	1693	1495	4.02
17	A	1678	1482	1.13
18	A	1671	1476	0.99
19	A	1651	1458	4.62
20	A	1586	1400	0.50
21	A	1567	1384	2.45
22	A	1531	1352	10.74
23	A	1492	1317	25.63
24	A	1441	1272	0.06
25	A	1436	1268	3.47
26	A	1433	1265	0.05
27	A	1398	1235	0.15
28	A	1368	1208	1.66
29	A	1338	1182	0.08
30	A	1251	1105	74.68
31	A	1211	1070	53.72
32	A	1208	1067	0.92
33	A	1172	1035	2.44
34	A	1158	1022	3.30
35	A	1120	989	12.24
36	A	1057	933	0.00
37	A	999	882	4.01
38	A	917	810	2.98
39	A	912	805	2.43
40	A	815	720	0.00
41	A	778	687	11.73
42	A	656	579	71.89
43	A	593	524	13.79
44	A	522	461	4.90
45	A	483	426	18.07
46	A	402	355	0.51
47	A	304	268	2.41
48	A	236	209	0.00
49	A	214	189	0.48
50	A	131	116	0.00
51	A	112	99	0.03
52	A	93	82	0.37
53	A	55	49	0.00
54	A	16	14	0.10

Unscaled Zero Point Vibrational Energy (zpe) 42326.9 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 37374.6 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 B1B95/STO-3G

A	B	C
0.23396	0.02110	0.01971

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.112	-0.209	0.000
C2	2.760	0.534	-0.000
C3	1.555	-0.436	0.000
C4	0.201	0.313	-0.000
C5	-1.000	-0.659	0.000
C6	-2.354	0.100	0.000
O7	-3.423	-0.824	-0.000
O8	-2.543	1.330	-0.000
H9	4.946	0.503	-0.000
H10	4.204	-0.846	0.889
H11	4.204	-0.847	-0.888
H12	2.700	1.185	-0.885
H13	2.700	1.185	0.885
H14	1.611	-1.087	0.885
H15	1.611	-1.088	-0.885
H16	0.139	0.964	-0.884
H17	0.139	0.964	0.884
H18	-0.967	-1.313	0.886
H19	-0.967	-1.313	-0.885
H20	-4.237	-0.206	-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		1.5429	2.5670	3.9451	5.1311	6.4735	7.5597	6.8303	1.0970	1.0970	1.0970	2.1728	2.1728	2.7941	2.7941	4.2359	4.2359	5.2723	5.2723	8.3488
C2	1.5429		1.5474	2.5680	3.9443	5.1327	6.3303	5.3622	2.1860	2.1868	2.1868	1.1001	1.1001	2.1755	2.1755	2.7994	2.7994	4.2528	4.2529	7.0360
C3	2.5670	1.5474		1.5470	2.5641	3.9458	4.9928	4.4621	3.5186	2.8245	2.8245	2.1735	2.1735	1.1002	1.1002	2.1790	2.1790	2.8129	2.8130	5.7965
C4	3.9451	2.5680	1.5470		1.5449	2.5646	3.7986	2.9266	4.7481	4.2612	4.2612	2.7905	2.7905	2.1753	2.1753	1.0998	1.0998	2.1892	2.1892	4.4687
C5	5.1311	3.9443	2.5641	1.5449		1.5526	2.4290	2.5170	6.0578	5.2827	5.2827	4.2273	4.2273	2.7899	2.7899	2.1705	2.1705	1.1012	1.1012	3.2690
C6	6.4735	5.1327	3.9458	2.5646	1.5526		1.4127	1.2441	7.3112	6.6860	6.6860	5.2448	5.2448	4.2330	4.2330	2.7829	2.7829	2.1687	2.1687	1.9074
O7	7.5597	6.3303	4.9928	3.7986	2.4290	1.4127		2.3266	8.4732	7.6790	7.6790	6.5047	6.5048	5.1182	5.1181	4.0823	4.0824	2.6558	2.6556	1.0223
O8	6.8303	5.3622	4.4621	2.9266	2.5170	1.2441	2.3266		7.5341	7.1450	7.1451	5.3191	5.3190	4.8869	4.8869	2.8474	2.8472	3.2013	3.2013	2.2865
H9	1.0970	2.1860	3.5186	4.7481	6.0578	7.3112	8.4732	7.5341		1.7777	1.7777	2.5082	2.5082	3.7990	3.7990	4.9092	4.9092	6.2485	6.2486	9.2101
H10	1.0970	2.1868	2.8245	4.2612	5.2827	6.6860	7.6790	7.1450	1.7777		1.7767	3.0879	2.5280	2.6044	3.1510	4.7905	4.4506	5.1927	5.4873	8.5123
H11	1.0970	2.1868	2.8245	4.2612	5.2827	6.6860	7.6790	7.1451	1.7777	1.7767		2.5280	3.0879	3.1510	2.6044	4.4505	4.7905	5.4873	5.1927	8.5123
H12	2.1728	1.1001	2.1735	2.7905	4.2273	5.2448	6.5047	5.3191	2.5082	3.0879	2.5280		1.7698	3.0795	2.5199	2.5708	3.1206	4.7773	4.4372	7.1303
H13	2.1728	1.1001	2.1735	2.7905	4.2273	5.2448	6.5048	5.3190	2.5082	2.5280	3.0879	1.7698		2.5199	3.0795	3.1206	2.5708	4.4372	4.7773	7.1304
H14	2.7941	2.1755	1.1002	2.1753	2.7899	4.2330	5.1182	4.8869	3.7990	2.6044	3.1510	3.0795	2.5199		1.7704	3.0833	2.5251	2.5882	3.1360	5.9802
H15	2.7941	2.1755	1.1002	2.1753	2.7899	4.2330	5.1181	4.8869	3.7990	3.1510	2.6044	2.5199	3.0795	1.7704		2.5251	3.0833	3.1359	2.5883	5.9802
H16	4.2359	2.7994	2.1790	1.0998	2.1705	2.7829	4.0823	2.8474	4.9092	4.7905	4.4505	2.5708	3.1206	3.0833	2.5251		1.7683	3.0884	2.5312	4.6150
H17	4.2359	2.7994	2.1790	1.0998	2.1705	2.7829	4.0824	2.8472	4.9092	4.4506	4.7905	3.1206	2.5708	2.5251	3.0833	1.7683		2.5312	3.0884	4.6151
H18	5.2723	4.2528	2.8129	2.1892	1.1012	2.1687	2.6558	3.2013	6.2485	5.1927	5.4873	4.7773	4.4372	2.5882	3.1359	3.0884	2.5312		1.7708	3.5639
H19	5.2723	4.2529	2.8130	2.1892	1.1012	2.1687	2.6556	3.2013	6.2486	5.4873	5.1927	4.4372	4.7773	3.1360	2.5883	2.5312	3.0884	1.7708		3.5637
H20	8.3488	7.0360	5.7965	4.4687	3.2690	1.9074	1.0223	2.2865	9.2101	8.5123	8.5123	7.1303	7.1304	5.9802	5.9802	4.6150	4.6151	3.5639	3.5637

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	112.334	C1	C2	H12	109.444
C1	C2	H13	109.444	C2	C1	H9	110.662
C2	C1	H10	110.727	C2	C1	H11	110.727
C2	C3	C4	112.179	C2	C3	H14	109.344
C2	C3	H15	109.344	C3	C2	H12	109.194
C3	C2	H13	109.194	C3	C4	C5	112.053
C3	C4	H16	109.667	C3	C4	H17	109.667
C4	C3	H14	109.355	C4	C3	H15	109.355
C4	C5	C6	111.779	C4	C5	H18	110.529
C4	C5	H19	110.529	C5	C4	H16	109.153
C5	C4	H17	109.152	C5	C6	O7	109.903
C5	C6	O8	127.964	C6	C5	H18	108.409
C6	C5	H19	108.409	C6	O7	H20	101.936
O7	C6	O8	122.133	H9	C1	H10	108.238
H9	C1	H11	108.238	H10	C1	H11	108.152
H12	C2	H13	107.090	H14	C3	H15	107.134
H16	C4	H17	107.016	H18	C5	H19	107.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.135
3	C	-0.136
4	C	-0.135
5	C	-0.159
6	C	0.213
7	O	-0.234
8	O	-0.229
9	H	0.076
10	H	0.074
11	H	0.074
12	H	0.072
13	H	0.072
14	H	0.070
15	H	0.070
16	H	0.078
17	H	0.078
18	H	0.089
19	H	0.089
20	H	0.203

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

	x	y	z	Total
	0.025	-0.742	0.000	0.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.498	0.835	0.000
y	0.835	-49.749	0.000
z	0.000	0.000	-44.984

Traceless
	x	y	z
x	4.869	0.835	0.000
y	0.835	-6.008	0.000
z	0.000	0.000	1.139

Polar
3z²-r²	2.278
x²-y²	7.251
xy	0.835
xz	0.000
yz	0.000

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

	x	y	z
x	7.188	-0.014	0.000
y	-0.014	5.531	-0.000
z	0.000	-0.000	4.088

<r²> (average value of r²) Å²

<r²>	520.623
(<r²>)^1/2	22.817

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

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