CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-385.715162
Energy at 298.15K
HF Energy	-384.094348
Nuclear repulsion energy	372.534941

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 MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.028	-0.222	0.000
C2	2.707	0.522	-0.000
C3	1.512	-0.412	0.000
C4	0.187	0.324	-0.000
C5	-0.991	-0.622	0.000
C6	-2.309	0.083	-0.000
O7	-3.338	-0.794	0.000
O8	-2.476	1.277	-0.000
H9	4.872	0.460	-0.000
H10	4.112	-0.858	0.877
H11	4.112	-0.858	-0.877
H12	2.650	1.171	-0.872
H13	2.650	1.171	0.871
H14	1.567	-1.063	0.873
H15	1.567	-1.063	-0.872
H16	0.126	0.974	-0.869
H17	0.126	0.974	0.868
H18	-0.970	-1.278	0.868
H19	-0.970	-1.278	-0.867
H20	-4.139	-0.252	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		1.5167	2.5230	3.8794	5.0357	6.3450	7.3881	6.6747	1.0851	1.0864	1.0864	2.1451	2.1451	2.7433	2.7433	4.1731	4.1731	5.1818	5.1818	8.1672
C2	1.5167		1.5164	2.5271	3.8712	5.0353	6.1859	5.2372	2.1663	2.1560	2.1560	1.0881	1.0881	2.1385	2.1385	2.7604	2.7605	4.1847	4.1847	6.8892
C3	2.5230	1.5164		1.5156	2.5127	3.8537	4.8650	4.3313	3.4711	2.7796	2.7796	2.1354	2.1354	1.0899	1.0899	2.1445	2.1445	2.7685	2.7685	5.6535
C4	3.8794	2.5271	1.5156		1.5116	2.5084	3.6979	2.8288	4.6867	4.1914	4.1914	2.7459	2.7459	2.1420	2.1420	1.0868	1.0868	2.1582	2.1582	4.3644
C5	5.0357	3.8712	2.5127	1.5116		1.4948	2.3524	2.4108	5.9627	5.1837	5.1837	4.1514	4.1514	2.7390	2.7389	2.1332	2.1332	1.0877	1.0877	3.1691
C6	6.3450	5.0353	3.8537	2.5084	1.4948		1.3513	1.2058	7.1914	6.5490	6.5490	5.1513	5.1512	4.1355	4.1355	2.7346	2.7346	2.0974	2.0974	1.8599
O7	7.3881	6.1859	4.8650	3.6979	2.3524	1.3513		2.2431	8.3049	7.5015	7.5015	6.3614	6.3614	4.9890	4.9890	3.9842	3.9842	2.5677	2.5677	0.9672
O8	6.6747	5.2372	4.3313	2.8288	2.4108	1.2058	2.2431		7.3932	6.9805	6.9806	5.2001	5.2000	4.7523	4.7523	2.7595	2.7594	3.0902	3.0903	2.2592
H9	1.0851	2.1663	3.4711	4.6867	5.9627	7.1914	8.3049	7.3932		1.7560	1.7560	2.4909	2.4909	3.7423	3.7423	4.8525	4.8525	6.1566	6.1567	9.0390
H10	1.0864	2.1560	2.7796	4.1914	5.1837	6.5490	7.5015	6.9805	1.7560		1.7542	3.0517	2.5011	2.5532	3.0951	4.7216	4.3870	5.0995	5.3897	8.3195
H11	1.0864	2.1560	2.7796	4.1914	5.1837	6.5490	7.5015	6.9806	1.7560	1.7542		2.5011	3.0517	3.0951	2.5532	4.3870	4.7216	5.3897	5.0995	8.3195
H12	2.1451	1.0881	2.1354	2.7459	4.1514	5.1513	6.3614	5.2001	2.4909	3.0517	2.5011		1.7428	3.0340	2.4829	2.5316	3.0719	4.7037	4.3704	6.9906
H13	2.1451	1.0881	2.1354	2.7459	4.1514	5.1512	6.3614	5.2000	2.4909	2.5011	3.0517	1.7428		2.4829	3.0340	3.0719	2.5316	4.3704	4.7037	6.9906
H14	2.7433	2.1385	1.0899	2.1420	2.7390	4.1355	4.9890	4.7523	3.7423	2.5532	3.0951	3.0340	2.4829		1.7447	3.0428	2.4955	2.5462	3.0840	5.8290
H15	2.7433	2.1385	1.0899	2.1420	2.7389	4.1355	4.9890	4.7523	3.7423	3.0951	2.5532	2.4829	3.0340	1.7447		2.4955	3.0428	3.0840	2.5462	5.8290
H16	4.1731	2.7604	2.1445	1.0868	2.1332	2.7346	3.9842	2.7595	4.8525	4.7216	4.3870	2.5316	3.0719	3.0428	2.4955		1.7372	3.0473	2.5043	4.5215
H17	4.1731	2.7605	2.1445	1.0868	2.1332	2.7346	3.9842	2.7594	4.8525	4.3870	4.7216	3.0719	2.5316	2.4955	3.0428	1.7372		2.5043	3.0473	4.5214
H18	5.1818	4.1847	2.7685	2.1582	1.0877	2.0974	2.5677	3.0902	6.1566	5.0995	5.3897	4.7037	4.3704	2.5462	3.0840	3.0473	2.5043		1.7354	3.4419
H19	5.1818	4.1847	2.7685	2.1582	1.0877	2.0974	2.5677	3.0903	6.1567	5.3897	5.0995	4.3704	4.7037	3.0840	2.5462	2.5043	3.0473	1.7354		3.4420
H20	8.1672	6.8892	5.6535	4.3644	3.1691	1.8599	0.9672	2.2592	9.0390	8.3195	8.3195	6.9906	6.9906	5.8290	5.8290	4.5215	4.5214	3.4419	3.4420

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	112.576	C1	C2	H12	109.781
C1	C2	H13	109.781	C2	C1	H9	111.661
C2	C1	H10	110.750	C2	C1	H11	110.750
C2	C3	C4	112.912	C2	C3	H14	109.178
C2	C3	H15	109.178	C3	C2	H12	109.044
C3	C2	H13	109.044	C3	C4	C5	112.203
C3	C4	H16	109.885	C3	C4	H17	109.886
C4	C3	H14	109.508	C4	C3	H15	109.508
C4	C5	C6	113.095	C4	C5	H18	111.213
C4	C5	H19	111.214	C5	C4	H16	109.279
C5	C4	H17	109.279	C5	C6	O7	111.391
C5	C6	O8	126.092	C6	C5	H18	107.566
C6	C5	H19	107.567	C6	O7	H20	105.483
O7	C6	O8	122.517	H9	C1	H10	107.928
H9	C1	H11	107.927	H10	C1	H11	107.671
H12	C2	H13	106.421	H14	C3	H15	106.345
H16	C4	H17	106.123	H18	C5	H19	105.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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