CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-382.615904
Energy at 298.15K	-382.629751
HF Energy	-381.808640
Nuclear repulsion energy	365.856453

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3340	15.76
2	A	3157	3014	75.74
3	A	3154	3011	30.09
4	A	3152	3010	3.25
5	A	3133	2991	4.67
6	A	3121	2980	5.58
7	A	3102	2962	18.89
8	A	3098	2958	2.45
9	A	3093	2953	8.16
10	A	3081	2941	34.02
11	A	3079	2940	8.33
12	A	3062	2924	8.12
13	A	1740	1661	114.10
14	A	1607	1534	5.67
15	A	1603	1531	6.88
16	A	1597	1525	3.86
17	A	1586	1514	0.93
18	A	1581	1510	0.55
19	A	1561	1491	16.67
20	A	1493	1426	3.56
21	A	1437	1372	17.58
22	A	1435	1370	0.68
23	A	1407	1343	40.47
24	A	1399	1336	0.63
25	A	1391	1328	0.09
26	A	1365	1303	6.98
27	A	1356	1295	0.05
28	A	1314	1255	6.26
29	A	1292	1233	0.00
30	A	1196	1142	0.94
31	A	1166	1113	33.72
32	A	1102	1053	207.09
33	A	1066	1018	0.08
34	A	1046	999	53.05
35	A	1038	991	0.08
36	A	1005	959	35.05
37	A	924	882	0.26
38	A	904	863	4.07
39	A	855	816	1.20
40	A	796	760	0.69
41	A	751	717	9.77
42	A	654	625	124.39
43	A	628	600	19.39
44	A	536	512	31.89
45	A	510	487	32.74
46	A	411	393	0.61
47	A	305	291	2.69
48	A	257	246	0.01
49	A	228	218	1.76
50	A	139	133	0.00
51	A	124	118	0.14
52	A	99	94	0.63
53	A	58	55	0.00
54	A	41	40	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39366.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 37587.1 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/3-21G

A	B	C
0.23699	0.02140	0.02000

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.097	-0.218	0.000
C2	2.743	0.536	-0.000
C3	1.537	-0.436	0.000
C4	0.182	0.311	-0.000
C5	-1.017	-0.659	0.000
C6	-2.332	0.096	0.000
O7	-3.405	-0.798	0.000
O8	-2.484	1.324	-0.000
H9	4.938	0.484	-0.000
H10	4.177	-0.854	0.888
H11	4.177	-0.854	-0.888
H12	2.680	1.183	-0.885
H13	2.680	1.183	0.884
H14	1.597	-1.084	0.886
H15	1.597	-1.084	-0.885
H16	0.118	0.960	-0.881
H17	0.118	0.961	0.881
H18	-0.995	-1.310	0.882
H19	-0.995	-1.311	-0.882
H20	-4.244	-0.261	-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		1.5497	2.5696	3.9508	5.1331	6.4371	7.5252	6.7594	1.0954	1.0957	1.0957	2.1798	2.1798	2.7901	2.7901	4.2424	4.2424	5.2820	5.2820	8.3416
C2	1.5497		1.5488	2.5710	3.9453	5.0944	6.2917	5.2862	2.1955	2.1860	2.1860	1.0975	1.0975	2.1727	2.1727	2.8013	2.8013	4.2613	4.2613	7.0326
C3	2.5696	1.5488		1.5471	2.5635	3.9053	4.9557	4.3890	3.5234	2.8172	2.8172	2.1699	2.1699	1.0990	1.0990	2.1768	2.1768	2.8199	2.8200	5.7838
C4	3.9508	2.5710	1.5471		1.5423	2.5234	3.7551	2.8518	4.7592	4.2557	4.2557	2.7898	2.7898	2.1754	2.1754	1.0965	1.0965	2.1892	2.1892	4.4630
C5	5.1331	3.9453	2.5635	1.5423		1.5165	2.3927	2.4668	6.0637	5.2732	5.2732	4.2241	4.2241	2.7923	2.7923	2.1652	2.1652	1.0967	1.0967	3.2520
C6	6.4371	5.0944	3.9053	2.5234	1.5165		1.3968	1.2376	7.2806	6.6382	6.6382	5.2046	5.2046	4.1969	4.1969	2.7439	2.7439	2.1317	2.1317	1.9449
O7	7.5252	6.2917	4.9557	3.7551	2.3927	1.3968		2.3136	8.4415	7.6350	7.6349	6.4608	6.4608	5.0884	5.0883	4.0356	4.0357	2.6178	2.6177	0.9964
O8	6.7594	5.2862	4.3890	2.8518	2.4668	1.2376	2.3136		7.4694	7.0645	7.0645	5.2413	5.2413	4.8204	4.8204	2.7713	2.7713	3.1522	3.1522	2.3683
H9	1.0954	2.1955	3.5234	4.7592	6.0637	7.2806	8.4415	7.4694		1.7774	1.7774	2.5235	2.5235	3.7954	3.7954	4.9228	4.9228	6.2607	6.2607	9.2125
H10	1.0957	2.1860	2.8172	4.2557	5.2732	6.6382	7.6350	7.0645	1.7774		1.7765	3.0876	2.5280	2.5905	3.1395	4.7855	4.4464	5.1921	5.4856	8.4892
H11	1.0957	2.1860	2.8172	4.2557	5.2732	6.6382	7.6349	7.0645	1.7774	1.7765		2.5280	3.0876	3.1395	2.5905	4.4464	4.7855	5.4856	5.1921	8.4891
H12	2.1798	1.0975	2.1699	2.7898	4.2241	5.2046	6.4608	5.2413	2.5235	3.0876	2.5280		1.7688	3.0729	2.5120	2.5716	3.1193	4.7792	4.4408	7.1283
H13	2.1798	1.0975	2.1699	2.7898	4.2241	5.2046	6.4608	5.2413	2.5235	2.5280	3.0876	1.7688		2.5120	3.0729	3.1193	2.5716	4.4408	4.7792	7.1283
H14	2.7901	2.1727	1.0990	2.1754	2.7923	4.1969	5.0884	4.8204	3.7954	2.5905	3.1395	3.0729	2.5120		1.7708	3.0801	2.5232	2.6016	3.1452	5.9652
H15	2.7901	2.1727	1.0990	2.1754	2.7923	4.1969	5.0883	4.8204	3.7954	3.1395	2.5905	2.5120	3.0729	1.7708		2.5232	3.0801	3.1452	2.6016	5.9651
H16	4.2424	2.8013	2.1768	1.0965	2.1652	2.7439	4.0356	2.7713	4.9228	4.7855	4.4464	2.5716	3.1193	3.0801	2.5232		1.7624	3.0831	2.5291	4.6150
H17	4.2424	2.8013	2.1768	1.0965	2.1652	2.7439	4.0357	2.7713	4.9228	4.4464	4.7855	3.1193	2.5716	2.5232	3.0801	1.7624		2.5291	3.0831	4.6151
H18	5.2820	4.2613	2.8199	2.1892	1.0967	2.1317	2.6178	3.1522	6.2607	5.1921	5.4856	4.7792	4.4408	2.6016	3.1452	3.0831	2.5291		1.7641	3.5272
H19	5.2820	4.2613	2.8200	2.1892	1.0967	2.1317	2.6177	3.1522	6.2607	5.4856	5.1921	4.4408	4.7792	3.1452	2.6016	2.5291	3.0831	1.7641		3.5271
H20	8.3416	7.0326	5.7838	4.4630	3.2520	1.9449	0.9964	2.3683	9.2125	8.4892	8.4891	7.1283	7.1283	5.9652	5.9651	4.6150	4.6151	3.5272	3.5271

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	112.053	C1	C2	H12	109.680
C1	C2	H13	109.680	C2	C1	H9	111.038
C2	C1	H10	110.269	C2	C1	H11	110.269
C2	C3	C4	112.291	C2	C3	H14	109.105
C2	C3	H15	109.105	C3	C2	H12	108.965
C3	C2	H13	108.965	C3	C4	C5	112.151
C3	C4	H16	109.682	C3	C4	H17	109.682
C4	C3	H14	109.433	C4	C3	H15	109.433
C4	C5	C6	111.167	C4	C5	H18	110.975
C4	C5	H19	110.975	C5	C4	H16	109.112
C5	C4	H17	109.111	C5	C6	O7	110.365
C5	C6	O8	126.893	C6	C5	H18	108.250
C6	C5	H19	108.250	C6	O7	H20	107.542
O7	C6	O8	122.742	H9	C1	H10	108.431
H9	C1	H11	108.431	H10	C1	H11	108.326
H12	C2	H13	107.380	H14	C3	H15	107.347
H16	C4	H17	106.961	H18	C5	H19	107.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

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