CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-384.592630
Energy at 298.15K	-384.606146
HF Energy	-383.824083
Nuclear repulsion energy	361.535694

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3473	40.60
2	A	3118	3003	51.48
3	A	3117	3002	125.19
4	A	3111	2996	16.58
5	A	3092	2978	4.58
6	A	3078	2964	18.21
7	A	3055	2942	4.76
8	A	3044	2931	43.32
9	A	3037	2925	5.73
10	A	3022	2911	36.01
11	A	3013	2902	50.67
12	A	3007	2896	13.90
13	A	1666	1604	171.87
14	A	1546	1489	11.88
15	A	1542	1485	8.98
16	A	1538	1482	4.57
17	A	1530	1473	0.39
18	A	1526	1470	0.21
19	A	1508	1452	18.57
20	A	1457	1404	5.09
21	A	1441	1388	13.58
22	A	1431	1378	1.86
23	A	1396	1344	24.53
24	A	1350	1300	0.91
25	A	1343	1293	0.01
26	A	1317	1268	0.00
27	A	1315	1266	25.67
28	A	1273	1226	0.04
29	A	1270	1223	0.00
30	A	1177	1134	0.70
31	A	1150	1107	33.60
32	A	1091	1051	60.31
33	A	1082	1042	34.51
34	A	1051	1012	149.64
35	A	1012	975	0.04
36	A	1006	969	94.65
37	A	918	884	0.69
38	A	893	860	3.05
39	A	845	814	11.76
40	A	796	766	0.88
41	A	750	722	8.60
42	A	629	605	159.29
43	A	593	572	14.19
44	A	508	489	32.12
45	A	490	472	31.66
46	A	398	383	0.82
47	A	297	286	3.44
48	A	227	219	0.00
49	A	220	212	1.67
50	A	126	122	0.01
51	A	100	96	0.15
52	A	95	92	0.63
53	A	55	53	0.17
54	A	29	28	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38640.9 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37215.0 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 MP2/LANL2DZ

A	B	C
0.23183	0.02082	0.01946

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.143	-0.238	0.000
C2	2.787	0.535	-0.000
C3	1.555	-0.423	0.000
C4	0.198	0.346	-0.000
C5	-1.014	-0.631	0.000
C6	-2.361	0.093	-0.000
O7	-3.432	-0.839	0.000
O8	-2.566	1.332	-0.000
H9	5.001	0.460	-0.000
H10	4.223	-0.882	0.895
H11	4.223	-0.883	-0.895
H12	2.732	1.191	-0.892
H13	2.732	1.191	0.892
H14	1.605	-1.080	0.894
H15	1.605	-1.081	-0.893
H16	0.142	1.002	-0.890
H17	0.142	1.002	0.890
H18	-0.984	-1.291	0.888
H19	-0.984	-1.292	-0.888
H20	-4.304	-0.369	-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		1.5610	2.5949	3.9883	5.1722	6.5127	7.5992	6.8906	1.1053	1.1060	1.1060	2.1978	2.1978	2.8198	2.8198	4.2822	4.2822	5.3092	5.3092	8.4481
C2	1.5610		1.5605	2.5960	3.9758	5.1670	6.3690	5.4121	2.2149	2.2074	2.2074	1.1087	1.1087	2.1920	2.1920	2.8292	2.8292	4.2830	4.2831	7.1482
C3	2.5949	1.5605		1.5596	2.5774	3.9498	5.0045	4.4793	3.5568	2.8515	2.8515	2.1874	2.1874	1.1106	1.1106	2.1950	2.1950	2.8266	2.8266	5.8591
C4	3.9883	2.5960	1.5596		1.5567	2.5714	3.8184	2.9348	4.8041	4.3025	4.3025	2.8160	2.8160	2.1938	2.1938	1.1073	1.1073	2.2058	2.2058	4.5581
C5	5.1722	3.9758	2.5774	1.5567		1.5294	2.4271	2.5030	6.1127	5.3189	5.3189	4.2598	4.2598	2.8035	2.8035	2.1902	2.1902	1.1068	1.1068	3.3003
C6	6.5127	5.1670	3.9498	2.5714	1.5294		1.4195	1.2564	7.3708	6.7159	6.7159	5.2855	5.2855	4.2314	4.2314	2.8082	2.8082	2.1449	2.1449	1.9970
O7	7.5992	6.3690	5.0045	3.8184	2.4271	1.4195		2.3374	8.5321	7.7075	7.7075	6.5503	6.5504	5.1216	5.1215	4.1179	4.1180	2.6433	2.6432	0.9900
O8	6.8906	5.4121	4.4793	2.9348	2.5030	1.2564	2.3374		7.6168	7.1971	7.1971	5.3741	5.3740	4.9008	4.9009	2.8700	2.8699	3.1898	3.1899	2.4322
H9	1.1053	2.2149	3.5568	4.8041	6.1127	7.3708	8.5321	7.6168		1.7909	1.7909	2.5454	2.5454	3.8341	3.8341	4.9688	4.9688	6.2985	6.2985	9.3413
H10	1.1060	2.2074	2.8515	4.3025	5.3189	6.7159	7.7075	7.1971	1.7909		1.7904	3.1174	2.5543	2.6255	3.1769	4.8364	4.4948	5.2231	5.5191	8.5891
H11	1.1060	2.2074	2.8515	4.3025	5.3189	6.7159	7.7075	7.1971	1.7909	1.7904		2.5543	3.1174	3.1769	2.6255	4.4948	4.8364	5.5191	5.2231	8.5891
H12	2.1978	1.1087	2.1874	2.8160	4.2598	5.2855	6.5503	5.3741	2.5454	3.1174	2.5543		1.7838	3.1012	2.5357	2.5961	3.1488	4.8101	4.4686	7.2614
H13	2.1978	1.1087	2.1874	2.8160	4.2598	5.2855	6.5504	5.3740	2.5454	2.5543	3.1174	1.7838		2.5357	3.1012	3.1488	2.5961	4.4686	4.8101	7.2614
H14	2.8198	2.1920	1.1106	2.1938	2.8035	4.2314	5.1216	4.9008	3.8341	2.6255	3.1769	3.1012	2.5357		1.7870	3.1077	2.5449	2.5977	3.1499	6.0182
H15	2.8198	2.1920	1.1106	2.1938	2.8035	4.2314	5.1215	4.9009	3.8341	3.1769	2.6255	2.5357	3.1012	1.7870		2.5449	3.1077	3.1499	2.5977	6.0182
H16	4.2822	2.8292	2.1950	1.1073	2.1902	2.8082	4.1179	2.8700	4.9688	4.8364	4.4948	2.5961	3.1488	3.1077	2.5449		1.7801	3.1128	2.5551	4.7372
H17	4.2822	2.8292	2.1950	1.1073	2.1902	2.8082	4.1180	2.8699	4.9688	4.4948	4.8364	3.1488	2.5961	2.5449	3.1077	1.7801		2.5551	3.1129	4.7372
H18	5.3092	4.2830	2.8266	2.2058	1.1068	2.1449	2.6433	3.1898	6.2985	5.2231	5.5191	4.8101	4.4686	2.5977	3.1499	3.1128	2.5551		1.7761	3.5581
H19	5.3092	4.2831	2.8266	2.2058	1.1068	2.1449	2.6432	3.1899	6.2985	5.5191	5.2231	4.4686	4.8101	3.1499	2.5977	2.5551	3.1129	1.7761		3.5580
H20	8.4481	7.1482	5.8591	4.5581	3.3003	1.9970	0.9900	2.4322	9.3413	8.5891	8.5891	7.2614	7.2614	6.0182	6.0182	4.7372	4.7372	3.5581	3.5580

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	112.462	C1	C2	H12	109.660
C1	C2	H13	109.660	C2	C1	H9	111.192
C2	C1	H10	110.561	C2	C1	H11	110.561
C2	C3	C4	112.613	C2	C3	H14	109.141
C2	C3	H15	109.141	C3	C2	H12	108.895
C3	C2	H13	108.895	C3	C4	C5	111.599
C3	C4	H16	109.618	C3	C4	H17	109.618
C4	C3	H14	109.331	C4	C3	H15	109.331
C4	C5	C6	112.861	C4	C5	H18	110.685
C4	C5	H19	110.685	C5	C4	H16	109.452
C5	C4	H17	109.452	C5	C6	O7	110.729
C5	C6	O8	127.652	C6	C5	H18	107.826
C6	C5	H19	107.826	C6	O7	H20	110.691
O7	C6	O8	121.619	H9	C1	H10	108.174
H9	C1	H11	108.174	H10	C1	H11	108.072
H12	C2	H13	107.119	H14	C3	H15	107.131
H16	C4	H17	106.991	H18	C5	H19	106.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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