CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-379.554082
Energy at 298.15K	-379.567284
HF Energy	-379.121841
Nuclear repulsion energy	360.468307

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3422	25.59
2	A	3555	3160	5.18
3	A	3554	3159	3.47
4	A	3524	3133	12.52
5	A	3518	3127	0.94
6	A	3510	3120	0.05
7	A	3505	3116	0.15
8	A	3407	3029	8.22
9	A	3405	3026	5.78
10	A	3400	3023	0.82
11	A	3397	3020	1.09
12	A	3374	2999	3.84
13	A	1859	1653	36.67
14	A	1747	1553	0.25
15	A	1737	1544	1.46
16	A	1736	1543	0.11
17	A	1722	1530	0.66
18	A	1713	1523	0.58
19	A	1699	1510	1.55
20	A	1627	1446	0.17
21	A	1608	1430	5.36
22	A	1572	1397	11.48
23	A	1532	1362	23.66
24	A	1477	1313	0.05
25	A	1473	1310	4.63
26	A	1469	1306	0.05
27	A	1434	1275	0.05
28	A	1400	1244	1.51
29	A	1372	1220	0.02
30	A	1271	1130	73.71
31	A	1241	1103	0.56
32	A	1234	1096	75.33
33	A	1187	1055	1.55
34	A	1168	1038	3.66
35	A	1132	1006	10.31
36	A	1084	963	0.01
37	A	1014	901	1.12
38	A	940	835	1.55
39	A	922	819	1.82
40	A	832	740	0.01
41	A	789	701	5.24
42	A	625	556	66.40
43	A	600	534	14.16
44	A	515	458	3.35
45	A	491	436	16.42
46	A	412	366	0.20
47	A	308	274	2.36
48	A	242	215	0.00
49	A	219	195	0.30
50	A	132	118	0.00
51	A	113	101	0.01
52	A	95	85	0.13
53	A	54	48	0.01
54	A	21	19	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42907.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 38140.2 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=FULL/STO-3G

A	B	C
0.23060	0.02070	0.01934

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.152	-0.211	0.000
C2	2.787	0.541	-0.000
C3	1.570	-0.441	0.000
C4	0.202	0.316	-0.000
C5	-1.011	-0.668	0.000
C6	-2.378	0.096	-0.000
O7	-3.458	-0.826	0.000
O8	-2.565	1.339	-0.000
H9	4.992	0.505	-0.000
H10	4.245	-0.852	0.894
H11	4.245	-0.852	-0.893
H12	2.728	1.195	-0.891
H13	2.728	1.196	0.890
H14	1.627	-1.095	0.891
H15	1.627	-1.095	-0.891
H16	0.140	0.970	-0.890
H17	0.140	0.971	0.890
H18	-0.976	-1.324	0.891
H19	-0.976	-1.325	-0.891
H20	-4.261	-0.199	-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		1.5591	2.5922	3.9852	5.1834	6.5377	7.6345	6.8936	1.1034	1.1034	1.1034	2.1911	2.1911	2.8195	2.8195	4.2765	4.2765	5.3221	5.3221	8.4132
C2	1.5591		1.5634	2.5947	3.9858	5.1842	6.3922	5.4107	2.2053	2.2059	2.2059	1.1066	1.1066	2.1945	2.1945	2.8254	2.8254	4.2929	4.2929	7.0866
C3	2.5922	1.5634		1.5632	2.5911	3.9847	5.0423	4.5016	3.5498	2.8501	2.8501	2.1934	2.1934	1.1069	1.1069	2.1975	2.1975	2.8381	2.8381	5.8361
C4	3.9852	2.5947	1.5632		1.5619	2.5895	3.8333	2.9500	4.7936	4.3021	4.3021	2.8192	2.8192	2.1944	2.1944	1.1066	1.1066	2.2069	2.2069	4.4926
C5	5.1834	3.9858	2.5911	1.5619		1.5666	2.4516	2.5386	6.1163	5.3346	5.3346	4.2717	4.2717	2.8171	2.8171	2.1914	2.1914	1.1071	1.1071	3.2837
C6	6.5377	5.1842	3.9847	2.5895	1.5666		1.4194	1.2568	7.3814	6.7502	6.7503	5.2986	5.2986	4.2729	4.2729	2.8101	2.8101	2.1866	2.1866	1.9058
O7	7.6345	6.3922	5.0423	3.8333	2.4516	1.4194		2.3417	8.5534	7.7543	7.7542	6.5680	6.5680	5.1693	5.1692	4.1181	4.1181	2.6840	2.6839	1.0189
O8	6.8936	5.4107	4.5016	2.9500	2.5386	1.2568	2.3417		7.6025	7.2092	7.2093	5.3691	5.3690	4.9287	4.9288	2.8710	2.8709	3.2273	3.2275	2.2899
H9	1.1034	2.2053	3.5498	4.7936	6.1163	7.3814	8.5534	7.6025		1.7878	1.7878	2.5289	2.5289	3.8305	3.8305	4.9549	4.9549	6.3045	6.3045	9.2795
H10	1.1034	2.2059	2.8501	4.3021	5.3346	6.7502	7.7543	7.2092	1.7878		1.7871	3.1108	2.5484	2.6290	3.1774	4.8327	4.4916	5.2417	5.5372	8.5777
H11	1.1034	2.2059	2.8501	4.3021	5.3346	6.7503	7.7542	7.2093	1.7878	1.7871		2.5484	3.1108	3.1774	2.6290	4.4916	4.8327	5.5371	5.2418	8.5777
H12	2.1911	1.1066	2.1934	2.8192	4.2717	5.2986	6.5680	5.3691	2.5289	3.1108	2.5484		1.7811	3.1036	2.5415	2.5980	3.1495	4.8208	4.4796	7.1822
H13	2.1911	1.1066	2.1934	2.8192	4.2717	5.2986	6.5680	5.3690	2.5289	2.5484	3.1108	1.7811		2.5415	3.1036	3.1495	2.5980	4.4796	4.8208	7.1822
H14	2.8195	2.1945	1.1069	2.1944	2.8171	4.2729	5.1693	4.9287	3.8305	2.6290	3.1774	3.1036	2.5415		1.7816	3.1065	2.5455	2.6127	3.1624	6.0223
H15	2.8195	2.1945	1.1069	2.1944	2.8171	4.2729	5.1692	4.9288	3.8305	3.1774	2.6290	2.5415	3.1036	1.7816		2.5455	3.1065	3.1624	2.6128	6.0223
H16	4.2765	2.8254	2.1975	1.1066	2.1914	2.8101	4.1181	2.8710	4.9549	4.8327	4.4916	2.5980	3.1495	3.1065	2.5455		1.7797	3.1117	2.5517	4.6397
H17	4.2765	2.8254	2.1975	1.1066	2.1914	2.8101	4.1181	2.8709	4.9549	4.4916	4.8327	3.1495	2.5980	2.5455	3.1065	1.7797		2.5517	3.1117	4.6397
H18	5.3221	4.2929	2.8381	2.2069	1.1071	2.1866	2.6840	3.2273	6.3045	5.2417	5.5371	4.8208	4.4796	2.6127	3.1624	3.1117	2.5517		1.7818	3.5856
H19	5.3221	4.2929	2.8381	2.2069	1.1071	2.1866	2.6839	3.2275	6.3045	5.5372	5.2418	4.4796	4.8208	3.1624	2.6128	2.5517	3.1117	1.7818		3.5855
H20	8.4132	7.0866	5.8361	4.4926	3.2837	1.9058	1.0189	2.2899	9.2795	8.5777	8.5777	7.1822	7.1822	6.0223	6.0223	4.6397	4.6397	3.5856	3.5855

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	112.231	C1	C2	H12	109.388
C1	C2	H13	109.388	C2	C1	H9	110.682
C2	C1	H10	110.731	C2	C1	H11	110.731
C2	C3	C4	112.165	C2	C3	H14	109.341
C2	C3	H15	109.341	C3	C2	H12	109.267
C3	C2	H13	109.267	C3	C4	C5	112.018
C3	C4	H16	109.600	C3	C4	H17	109.600
C4	C3	H14	109.345	C4	C3	H15	109.346
C4	C5	C6	111.731	C4	C5	H18	110.394
C4	C5	H19	110.394	C5	C4	H16	109.220
C5	C4	H17	109.220	C5	C6	O7	110.276
C5	C6	O8	127.751	C6	C5	H18	108.509
C6	C5	H19	108.509	C6	O7	H20	101.546
O7	C6	O8	121.973	H9	C1	H10	108.222
H9	C1	H11	108.222	H10	C1	H11	108.155
H12	C2	H13	107.167	H14	C3	H15	107.176
H16	C4	H17	107.055	H18	C5	H19	107.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/STO-3G

States and conformations

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