CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-385.395730
Energy at 298.15K
HF Energy	-384.052777
Nuclear repulsion energy	369.814697

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.070	-0.220	0.000
C2	2.732	0.526	-0.000
C3	1.526	-0.419	0.000
C4	0.187	0.323	-0.000
C5	-1.006	-0.633	0.000
C6	-2.336	0.087	-0.000
O7	-3.368	-0.785	0.000
O8	-2.493	1.276	-0.000
H9	4.915	0.477	-0.000
H10	4.159	-0.860	0.887
H11	4.159	-0.860	-0.886
H12	2.674	1.180	-0.881
H13	2.674	1.180	0.880
H14	1.581	-1.075	0.881
H15	1.581	-1.076	-0.881
H16	0.124	0.978	-0.878
H17	0.124	0.978	0.877
H18	-0.985	-1.292	0.877
H19	-0.985	-1.292	-0.877
H20	-4.167	-0.249	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		1.5321	2.5519	3.9214	5.0925	6.4136	7.4592	6.7318	1.0955	1.0966	1.0966	2.1647	2.1647	2.7759	2.7759	4.2163	4.2163	5.2412	5.2413	8.2374
C2	1.5321		1.5324	2.5535	3.9131	5.0872	6.2390	5.2789	2.1838	2.1775	2.1775	1.0985	1.0985	2.1603	2.1603	2.7885	2.7885	4.2295	4.2295	6.9427
C3	2.5519	1.5324		1.5315	2.5407	3.8953	4.9074	4.3624	3.5058	2.8126	2.8126	2.1567	2.1567	1.1000	1.1000	2.1653	2.1653	2.7991	2.7991	5.6958
C4	3.9214	2.5535	1.5315		1.5279	2.5338	3.7230	2.8443	4.7312	4.2383	4.2383	2.7742	2.7742	2.1624	2.1624	1.0968	1.0968	2.1793	2.1793	4.3913
C5	5.0925	3.9131	2.5407	1.5279		1.5125	2.3669	2.4200	6.0240	5.2449	5.2449	4.1952	4.1952	2.7681	2.7681	2.1541	2.1541	1.0975	1.0975	3.1847
C6	6.4136	5.0872	3.8953	2.5338	1.5125		1.3508	1.1997	7.2619	6.6231	6.6231	5.2029	5.2029	4.1797	4.1797	2.7599	2.7599	2.1205	2.1205	1.8617
O7	7.4592	6.2390	4.9074	3.7230	2.3669	1.3508		2.2394	8.3785	7.5788	7.5788	6.4138	6.4138	5.0346	5.0346	4.0089	4.0089	2.5891	2.5891	0.9626
O8	6.7318	5.2789	4.3624	2.8443	2.4200	1.1997	2.2394		7.4516	7.0426	7.0426	5.2424	5.2423	4.7859	4.7860	2.7768	2.7766	3.1048	3.1049	2.2649
H9	1.0955	2.1838	3.5058	4.7312	6.0240	7.2619	8.3785	7.4516		1.7733	1.7733	2.5088	2.5088	3.7823	3.7823	4.8966	4.8966	6.2217	6.2217	9.1115
H10	1.0966	2.1775	2.8126	4.2383	5.2449	6.6231	7.5788	7.0426	1.7733		1.7727	3.0803	2.5233	2.5871	3.1332	4.7715	4.4335	5.1617	5.4547	8.3953
H11	1.0966	2.1775	2.8126	4.2383	5.2449	6.6231	7.5788	7.0426	1.7733	1.7727		2.5233	3.0803	3.1332	2.5871	4.4335	4.7715	5.4546	5.1617	8.3953
H12	2.1647	1.0985	2.1567	2.7742	4.1952	5.2029	6.4138	5.2424	2.5088	3.0803	2.5233		1.7608	3.0638	2.5066	2.5577	3.1037	4.7524	4.4155	7.0440
H13	2.1647	1.0985	2.1567	2.7742	4.1952	5.2029	6.4138	5.2423	2.5088	2.5233	3.0803	1.7608		2.5066	3.0638	3.1037	2.5577	4.4155	4.7524	7.0440
H14	2.7759	2.1603	1.1000	2.1624	2.7681	4.1797	5.0346	4.7859	3.7823	2.5871	3.1332	3.0638	2.5066		1.7625	3.0712	2.5176	2.5747	3.1178	5.8735
H15	2.7759	2.1603	1.1000	2.1624	2.7681	4.1797	5.0346	4.7860	3.7823	3.1332	2.5871	2.5066	3.0638	1.7625		2.5176	3.0712	3.1178	2.5747	5.8736
H16	4.2163	2.7885	2.1653	1.0968	2.1541	2.7599	4.0089	2.7768	4.8966	4.7715	4.4335	2.5577	3.1037	3.0712	2.5176		1.7554	3.0758	2.5261	4.5488
H17	4.2163	2.7885	2.1653	1.0968	2.1541	2.7599	4.0089	2.7766	4.8966	4.4335	4.7715	3.1037	2.5577	2.5176	3.0712	1.7554		2.5261	3.0758	4.5488
H18	5.2412	4.2295	2.7991	2.1793	1.0975	2.1205	2.5891	3.1048	6.2217	5.1617	5.4546	4.7524	4.4155	2.5747	3.1178	3.0758	2.5261		1.7542	3.4617
H19	5.2413	4.2295	2.7991	2.1793	1.0975	2.1205	2.5891	3.1049	6.2217	5.4547	5.1617	4.4155	4.7524	3.1178	2.5747	2.5261	3.0758	1.7542		3.4618
H20	8.2374	6.9427	5.6958	4.3913	3.1847	1.8617	0.9626	2.2649	9.1115	8.3953	8.3953	7.0440	7.0440	5.8735	5.8736	4.5488	4.5488	3.4617	3.4618

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	112.761	C1	C2	H12	109.658
C1	C2	H13	109.658	C2	C1	H9	111.341
C2	C1	H10	110.772	C2	C1	H11	110.772
C2	C3	C4	112.905	C2	C3	H14	109.199
C2	C3	H15	109.199	C3	C2	H12	109.011
C3	C2	H13	109.011	C3	C4	C5	112.289
C3	C4	H16	109.833	C3	C4	H17	109.833
C4	C3	H14	109.427	C4	C3	H15	109.427
C4	C5	C6	112.889	C4	C5	H18	111.155
C4	C5	H19	111.156	C5	C4	H16	109.203
C5	C4	H17	109.203	C5	C6	O7	111.382
C5	C6	O8	125.925	C6	C5	H18	107.604
C6	C5	H19	107.604	C6	O7	H20	105.946
O7	C6	O8	122.693	H9	C1	H10	107.985
H9	C1	H11	107.985	H10	C1	H11	107.849
H12	C2	H13	106.545	H14	C3	H15	106.479
H16	C4	H17	106.298	H18	C5	H19	106.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

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