CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-382.656144
Energy at 298.15K
HF Energy	-381.809552
Nuclear repulsion energy	365.679465

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 CCD/3-21G

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.106	-0.219	0.000
C2	2.749	0.537	-0.000
C3	1.539	-0.436	0.000
C4	0.182	0.314	-0.000
C5	-1.020	-0.657	0.000
C6	-2.339	0.096	-0.000
O7	-3.410	-0.791	0.000
O8	-2.489	1.313	-0.000
H9	4.950	0.485	-0.000
H10	4.187	-0.858	0.892
H11	4.187	-0.858	-0.891
H12	2.687	1.187	-0.887
H13	2.687	1.187	0.887
H14	1.599	-1.087	0.888
H15	1.599	-1.087	-0.888
H16	0.119	0.966	-0.884
H17	0.119	0.966	0.884
H18	-0.999	-1.311	0.885
H19	-0.999	-1.311	-0.884
H20	-4.251	-0.264	-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		1.5539	2.5763	3.9607	5.1456	6.4533	7.5379	6.7707	1.0991	1.0996	1.0996	2.1862	2.1862	2.7978	2.7978	4.2527	4.2527	5.2957	5.2957	8.3581
C2	1.5539		1.5529	2.5770	3.9544	5.1074	6.3005	5.2950	2.2016	2.1930	2.1930	1.1012	1.1012	2.1792	2.1792	2.8076	2.8076	4.2721	4.2721	7.0464
C3	2.5763	1.5529		1.5510	2.5692	3.9147	4.9617	4.3912	3.5331	2.8254	2.8254	2.1766	2.1766	1.1025	1.1025	2.1827	2.1827	2.8271	2.8272	5.7933
C4	3.9607	2.5770	1.5510		1.5457	2.5304	3.7578	2.8510	4.7714	4.2673	4.2673	2.7969	2.7969	2.1818	2.1818	1.0999	1.0999	2.1954	2.1954	4.4709
C5	5.1456	3.9544	2.5692	1.5457		1.5186	2.3930	2.4568	6.0789	5.2869	5.2869	4.2345	4.2345	2.7992	2.7992	2.1713	2.1713	1.1002	1.1002	3.2548
C6	6.4533	5.1074	3.9147	2.5304	1.5186		1.3904	1.2258	7.2997	6.6554	6.6554	5.2188	5.2188	4.2068	4.2068	2.7533	2.7533	2.1347	2.1347	1.9460
O7	7.5379	6.3005	4.9617	3.7578	2.3930	1.3904		2.2964	8.4568	7.6491	7.6491	6.4704	6.4704	5.0956	5.0956	4.0399	4.0400	2.6197	2.6196	0.9930
O8	6.7707	5.2950	4.3912	2.8510	2.4568	1.2258	2.2964		7.4848	7.0761	7.0761	5.2525	5.2525	4.8225	4.8225	2.7752	2.7751	3.1439	3.1439	2.3652
H9	1.0991	2.2016	3.5331	4.7714	6.0789	7.2997	8.4568	7.4848		1.7837	1.7837	2.5303	2.5303	3.8064	3.8064	4.9348	4.9348	6.2774	6.2774	9.2321
H10	1.0996	2.1930	2.8254	4.2673	5.2869	6.6554	7.6491	7.0761	1.7837		1.7827	3.0976	2.5362	2.5979	3.1488	4.7986	4.4582	5.2061	5.5006	8.5061
H11	1.0996	2.1930	2.8254	4.2673	5.2869	6.6554	7.6491	7.0761	1.7837	1.7827		2.5362	3.0976	3.1488	2.5979	4.4582	4.7986	5.5006	5.2061	8.5061
H12	2.1862	1.1012	2.1766	2.7969	4.2345	5.2188	6.4704	5.2525	2.5303	3.0976	2.5362		1.7742	3.0827	2.5203	2.5772	3.1269	4.7923	4.4528	7.1437
H13	2.1862	1.1012	2.1766	2.7969	4.2345	5.2188	6.4704	5.2525	2.5303	2.5362	3.0976	1.7742		2.5203	3.0827	3.1269	2.5772	4.4528	4.7923	7.1437
H14	2.7978	2.1792	1.1025	2.1818	2.7992	4.2068	5.0956	4.8225	3.8064	2.5979	3.1488	3.0827	2.5203		1.7760	3.0894	2.5309	2.6082	3.1535	5.9745
H15	2.7978	2.1792	1.1025	2.1818	2.7992	4.2068	5.0956	4.8225	3.8064	3.1488	2.5979	2.5203	3.0827	1.7760		2.5309	3.0894	3.1535	2.6082	5.9745
H16	4.2527	2.8076	2.1827	1.0999	2.1713	2.7533	4.0399	2.7752	4.9348	4.7986	4.4582	2.5772	3.1269	3.0894	2.5309		1.7675	3.0925	2.5371	4.6256
H17	4.2527	2.8076	2.1827	1.0999	2.1713	2.7533	4.0400	2.7751	4.9348	4.4582	4.7986	3.1269	2.5772	2.5309	3.0894	1.7675		2.5371	3.0925	4.6257
H18	5.2957	4.2721	2.8271	2.1954	1.1002	2.1347	2.6197	3.1439	6.2774	5.2061	5.5006	4.7923	4.4528	2.6082	3.1535	3.0925	2.5371		1.7690	3.5291
H19	5.2957	4.2721	2.8272	2.1954	1.1002	2.1347	2.6196	3.1439	6.2774	5.5006	5.2061	4.4528	4.7923	3.1535	2.6082	2.5371	3.0925	1.7690		3.5290
H20	8.3581	7.0464	5.7933	4.4709	3.2548	1.9460	0.9930	2.3652	9.2321	8.5061	8.5061	7.1437	7.1437	5.9745	5.9745	4.6256	4.6257	3.5291	3.5290

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	112.046	C1	C2	H12	109.673
C1	C2	H13	109.673	C2	C1	H9	111.009
C2	C1	H10	110.292	C2	C1	H11	110.292
C2	C3	C4	112.247	C2	C3	H14	109.126
C2	C3	H15	109.126	C3	C2	H12	108.998
C3	C2	H13	108.998	C3	C4	C5	112.126
C3	C4	H16	109.675	C3	C4	H17	109.675
C4	C3	H14	109.456	C4	C3	H15	109.456
C4	C5	C6	111.328	C4	C5	H18	111.020
C4	C5	H19	111.020	C5	C4	H16	109.150
C5	C4	H17	109.150	C5	C6	O7	110.626
C5	C6	O8	126.744	C6	C5	H18	108.143
C6	C5	H19	108.143	C6	O7	H20	108.322
O7	C6	O8	122.630	H9	C1	H10	108.433
H9	C1	H11	108.433	H10	C1	H11	108.304
H12	C2	H13	107.332	H14	C3	H15	107.303
H16	C4	H17	106.924	H18	C5	H19	107.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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