CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-379.551105
Energy at 298.15K	-379.564305
HF Energy	-379.121750
Nuclear repulsion energy	360.415758

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3356	25.56
2	A	3554	3098	5.20
3	A	3553	3098	3.49
4	A	3523	3072	12.55
5	A	3517	3067	0.94
6	A	3509	3059	0.05
7	A	3505	3056	0.15
8	A	3406	2970	8.25
9	A	3404	2968	5.78
10	A	3400	2964	0.82
11	A	3397	2962	1.09
12	A	3373	2941	3.84
13	A	1859	1621	36.67
14	A	1746	1523	0.25
15	A	1737	1515	1.46
16	A	1736	1514	0.11
17	A	1722	1501	0.66
18	A	1713	1494	0.58
19	A	1699	1481	1.55
20	A	1627	1418	0.19
21	A	1608	1402	5.34
22	A	1571	1370	11.50
23	A	1532	1336	23.56
24	A	1477	1288	0.05
25	A	1473	1284	4.67
26	A	1469	1281	0.05
27	A	1434	1250	0.05
28	A	1400	1220	1.52
29	A	1372	1196	0.02
30	A	1271	1108	73.85
31	A	1241	1082	0.56
32	A	1233	1075	75.40
33	A	1186	1034	1.54
34	A	1168	1018	3.66
35	A	1132	987	10.27
36	A	1084	945	0.01
37	A	1013	884	1.12
38	A	939	819	1.55
39	A	921	803	1.82
40	A	832	725	0.01
41	A	788	687	5.23
42	A	625	545	66.41
43	A	600	523	14.18
44	A	515	449	3.36
45	A	491	428	16.42
46	A	411	359	0.20
47	A	308	268	2.36
48	A	242	211	0.00
49	A	219	191	0.30
50	A	132	115	0.00
51	A	113	99	0.01
52	A	95	83	0.13
53	A	54	47	0.01
54	A	21	18	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42898.3 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 37403.0 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/STO-3G

A	B	C
0.23055	0.02069	0.01933

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.153	-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	-0.669	0.000
C6	-2.379	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	1.196	-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	-1.325	0.891
H19	-0.976	-1.325	-0.891
H20	-4.262	-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		1.5595	2.5927	3.9860	5.1843	6.5389	7.6357	6.8948	1.1035	1.1035	1.1035	2.1915	2.1915	2.8200	2.8200	4.2772	4.2772	5.3230	5.3231	8.4145
C2	1.5595		1.5638	2.5951	3.9865	5.1851	6.3932	5.4116	2.2056	2.2063	2.2063	1.1067	1.1067	2.1949	2.1949	2.8258	2.8258	4.2937	4.2937	7.0876
C3	2.5927	1.5638		1.5636	2.5916	3.9854	5.0431	4.5024	3.5504	2.8504	2.8504	2.1937	2.1937	1.1070	1.1070	2.1978	2.1978	2.8385	2.8386	5.8369
C4	3.9860	2.5951	1.5636		1.5623	2.5900	3.8339	2.9504	4.7943	4.3028	4.3028	2.8197	2.8197	2.1948	2.1948	1.1067	1.1067	2.2073	2.2073	4.4931
C5	5.1843	3.9865	2.5916	1.5623		1.5669	2.4519	2.5390	6.1173	5.3354	5.3354	4.2724	4.2724	2.8176	2.8176	2.1917	2.1917	1.1072	1.1072	3.2841
C6	6.5389	5.1851	3.9854	2.5900	1.5669		1.4196	1.2569	7.3826	6.7513	6.7513	5.2995	5.2995	4.2736	4.2736	2.8106	2.8105	2.1869	2.1869	1.9059
O7	7.6357	6.3932	5.0431	3.8339	2.4519	1.4196		2.3419	8.5547	7.7554	7.7554	6.5690	6.5690	5.1701	5.1700	4.1186	4.1186	2.6844	2.6843	1.0190
O8	6.8948	5.4116	4.5024	2.9504	2.5390	1.2569	2.3419		7.6037	7.2103	7.2103	5.3700	5.3699	4.9294	4.9295	2.8715	2.8713	3.2277	3.2278	2.2901
H9	1.1035	2.2056	3.5504	4.7943	6.1173	7.3826	8.5547	7.6037		1.7880	1.7880	2.5293	2.5293	3.8310	3.8310	4.9557	4.9557	6.3055	6.3055	9.2808
H10	1.1035	2.2063	2.8504	4.3028	5.3354	6.7513	7.7554	7.2103	1.7880		1.7873	3.1112	2.5487	2.6294	3.1778	4.8334	4.4923	5.2425	5.5380	8.5789
H11	1.1035	2.2063	2.8504	4.3028	5.3354	6.7513	7.7554	7.2103	1.7880	1.7873		2.5487	3.1112	3.1778	2.6294	4.4923	4.8334	5.5380	5.2426	8.5789
H12	2.1915	1.1067	2.1937	2.8197	4.2724	5.2995	6.5690	5.3700	2.5293	3.1112	2.5487		1.7813	3.1040	2.5418	2.5984	3.1500	4.8215	4.4803	7.1832
H13	2.1915	1.1067	2.1937	2.8197	4.2724	5.2995	6.5690	5.3699	2.5293	2.5487	3.1112	1.7813		2.5418	3.1040	3.1500	2.5984	4.4803	4.8215	7.1832
H14	2.8200	2.1949	1.1070	2.1948	2.8176	4.2736	5.1701	4.9294	3.8310	2.6294	3.1778	3.1040	2.5418		1.7818	3.1069	2.5458	2.6132	3.1629	6.0231
H15	2.8200	2.1949	1.1070	2.1948	2.8176	4.2736	5.1700	4.9295	3.8310	3.1778	2.6294	2.5418	3.1040	1.7818		2.5458	3.1069	3.1629	2.6132	6.0231
H16	4.2772	2.8258	2.1978	1.1067	2.1917	2.8106	4.1186	2.8715	4.9557	4.8334	4.4923	2.5984	3.1500	3.1069	2.5458		1.7800	3.1121	2.5521	4.6403
H17	4.2772	2.8258	2.1978	1.1067	2.1917	2.8105	4.1186	2.8713	4.9557	4.4923	4.8334	3.1500	2.5984	2.5458	3.1069	1.7800		2.5521	3.1121	4.6403
H18	5.3230	4.2937	2.8385	2.2073	1.1072	2.1869	2.6844	3.2277	6.3055	5.2425	5.5380	4.8215	4.4803	2.6132	3.1629	3.1121	2.5521		1.7820	3.5859
H19	5.3231	4.2937	2.8386	2.2073	1.1072	2.1869	2.6843	3.2278	6.3055	5.5380	5.2426	4.4803	4.8215	3.1629	2.6132	2.5521	3.1121	1.7820		3.5859
H20	8.4145	7.0876	5.8369	4.4931	3.2841	1.9059	1.0190	2.2901	9.2808	8.5789	8.5789	7.1832	7.1832	6.0231	6.0231	4.6403	4.6403	3.5859	3.5859

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	112.225	C1	C2	H12	109.388
C1	C2	H13	109.388	C2	C1	H9	110.677
C2	C1	H10	110.726	C2	C1	H11	110.726
C2	C3	C4	112.158	C2	C3	H14	109.340
C2	C3	H15	109.340	C3	C2	H12	109.267
C3	C2	H13	109.267	C3	C4	C5	112.010
C3	C4	H16	109.600	C3	C4	H17	109.600
C4	C3	H14	109.345	C4	C3	H15	109.345
C4	C5	C6	111.724	C4	C5	H18	110.394
C4	C5	H19	110.394	C5	C4	H16	109.219
C5	C4	H17	109.219	C5	C6	O7	110.272
C5	C6	O8	127.752	C6	C5	H18	108.509
C6	C5	H19	108.508	C6	O7	H20	101.544
O7	C6	O8	121.976	H9	C1	H10	108.227
H9	C1	H11	108.227	H10	C1	H11	108.160
H12	C2	H13	107.176	H14	C3	H15	107.184
H16	C4	H17	107.064	H18	C5	H19	107.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/STO-3G

States and conformations

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