CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-385.219158
Energy at 298.15K	-385.233006
HF Energy	-383.970917
Nuclear repulsion energy	370.518017

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3564	62.51
2	A	3225	3013	30.33
3	A	3221	3010	44.54
4	A	3202	2992	35.36
5	A	3182	2973	4.11
6	A	3175	2967	14.97
7	A	3150	2944	4.86
8	A	3140	2934	30.75
9	A	3131	2926	1.54
10	A	3126	2921	29.78
11	A	3121	2916	23.71
12	A	3102	2899	12.45
13	A	1851	1729	200.22
14	A	1571	1468	3.89
15	A	1563	1460	5.74
16	A	1560	1457	2.42
17	A	1548	1446	0.63
18	A	1543	1442	0.76
19	A	1518	1418	12.53
20	A	1472	1375	41.92
21	A	1468	1372	7.86
22	A	1450	1355	16.23
23	A	1399	1307	40.32
24	A	1374	1284	0.72
25	A	1365	1276	0.08
26	A	1339	1251	2.12
27	A	1331	1244	0.01
28	A	1286	1201	8.76
29	A	1269	1186	0.02
30	A	1191	1113	141.21
31	A	1166	1090	0.90
32	A	1155	1079	123.56
33	A	1117	1043	7.38
34	A	1104	1031	6.69
35	A	1061	992	15.93
36	A	1003	937	0.27
37	A	948	886	2.93
38	A	898	839	1.51
39	A	879	822	4.47
40	A	784	733	2.61
41	A	747	698	8.25
42	A	680	635	104.72
43	A	638	596	27.88
44	A	529	495	18.78
45	A	515	481	24.22
46	A	412	385	0.90
47	A	312	292	2.05
48	A	262	245	0.01
49	A	230	214	1.94
50	A	142	133	0.01
51	A	114	107	0.14
52	A	98	92	0.76
53	A	59	55	0.07
54	A	33	31	0.17

Unscaled Zero Point Vibrational Energy (zpe) 39786.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37176.5 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/6-31G**

A	B	C
0.24573	0.02183	0.02042

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.050	-0.219	0.000
C2	2.720	0.522	-0.000
C3	1.520	-0.418	0.000
C4	0.187	0.319	-0.000
C5	-0.998	-0.632	0.000
C6	-2.321	0.084	-0.000
O7	-3.358	-0.795	0.000
O8	-2.483	1.291	-0.000
H9	4.890	0.473	-0.000
H10	4.139	-0.854	0.880
H11	4.139	-0.854	-0.880
H12	2.662	1.174	-0.874
H13	2.662	1.175	0.874
H14	1.576	-1.071	0.875
H15	1.576	-1.072	-0.875
H16	0.123	0.971	-0.872
H17	0.123	0.972	0.872
H18	-0.977	-1.290	0.871
H19	-0.977	-1.290	-0.871
H20	-4.160	-0.250	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		1.5227	2.5373	3.8999	5.0647	6.3781	7.4300	6.7052	1.0882	1.0891	1.0891	2.1521	2.1521	2.7595	2.7595	4.1947	4.1947	5.2134	5.2134	8.2103
C2	1.5227		1.5238	2.5405	3.8927	5.0596	6.2186	5.2593	2.1714	2.1643	2.1643	1.0919	1.0919	2.1482	2.1482	2.7755	2.7755	4.2085	4.2085	6.9232
C3	2.5373	1.5238		1.5233	2.5274	3.8740	4.8927	4.3530	3.4857	2.7968	2.7968	2.1451	2.1451	1.0936	1.0936	2.1546	2.1546	2.7853	2.7853	5.6832
C4	3.8999	2.5405	1.5233		1.5198	2.5192	3.7161	2.8417	4.7057	4.2152	4.2152	2.7600	2.7600	2.1511	2.1511	1.0906	1.0906	2.1690	2.1690	4.3847
C5	5.0647	3.8927	2.5274	1.5198		1.5045	2.3654	2.4298	5.9911	5.2166	5.2166	4.1738	4.1738	2.7535	2.7535	2.1420	2.1420	1.0916	1.0916	3.1854
C6	6.3781	5.0596	3.8740	2.5192	1.5045		1.3597	1.2175	7.2219	6.5869	6.5869	5.1749	5.1749	4.1575	4.1575	2.7424	2.7424	2.1101	2.1101	1.8694
O7	7.4300	6.2186	4.8927	3.7161	2.3654	1.3597		2.2623	8.3450	7.5484	7.5484	6.3935	6.3935	5.0179	5.0178	3.9998	3.9998	2.5824	2.5823	0.9706
O8	6.7052	5.2593	4.3530	2.8417	2.4298	1.2175	2.2623		7.4189	7.0164	7.0165	5.2199	5.2198	4.7770	4.7771	2.7669	2.7667	3.1124	3.1125	2.2774
H9	1.0882	2.1714	3.4857	4.7057	5.9911	7.2219	8.3450	7.4189		1.7604	1.7604	2.4947	2.4947	3.7600	3.7600	4.8720	4.8720	6.1884	6.1884	9.0796
H10	1.0891	2.1643	2.7968	4.2152	5.2166	6.5869	7.5484	7.0164	1.7604		1.7595	3.0617	2.5097	2.5727	3.1141	4.7465	4.4115	5.1350	5.4252	8.3678
H11	1.0891	2.1643	2.7968	4.2152	5.2166	6.5869	7.5484	7.0165	1.7604	1.7595		2.5097	3.0617	3.1141	2.5727	4.4115	4.7465	5.4252	5.1350	8.3678
H12	2.1521	1.0919	2.1451	2.7600	4.1738	5.1749	6.3935	5.2199	2.4947	3.0617	2.5097		1.7479	3.0467	2.4948	2.5467	3.0876	4.7287	4.3951	7.0237
H13	2.1521	1.0919	2.1451	2.7600	4.1738	5.1749	6.3935	5.2198	2.4947	2.5097	3.0617	1.7479		2.4948	3.0467	3.0876	2.5467	4.3951	4.7287	7.0237
H14	2.7595	2.1482	1.0936	2.1511	2.7535	4.1575	5.0179	4.7770	3.7600	2.5727	3.1141	3.0467	2.4948		1.7498	3.0552	2.5067	2.5623	3.1005	5.8602
H15	2.7595	2.1482	1.0936	2.1511	2.7535	4.1575	5.0178	4.7771	3.7600	3.1141	2.5727	2.4948	3.0467	1.7498		2.5067	3.0552	3.1004	2.5623	5.8602
H16	4.1947	2.7755	2.1546	1.0906	2.1420	2.7424	3.9998	2.7669	4.8720	4.7465	4.4115	2.5467	3.0876	3.0552	2.5067		1.7436	3.0598	2.5151	4.5387
H17	4.1947	2.7755	2.1546	1.0906	2.1420	2.7424	3.9998	2.7667	4.8720	4.4115	4.7465	3.0876	2.5467	2.5067	3.0552	1.7436		2.5151	3.0598	4.5387
H18	5.2134	4.2085	2.7853	2.1690	1.0916	2.1101	2.5824	3.1124	6.1884	5.1350	5.4252	4.7287	4.3951	2.5623	3.1004	3.0598	2.5151		1.7416	3.4600
H19	5.2134	4.2085	2.7853	2.1690	1.0916	2.1101	2.5823	3.1125	6.1884	5.4252	5.1350	4.3951	4.7287	3.1005	2.5623	2.5151	3.0598	1.7416		3.4600
H20	8.2103	6.9232	5.6832	4.3847	3.1854	1.8694	0.9706	2.2774	9.0796	8.3678	8.3678	7.0237	7.0237	5.8602	5.8602	4.5387	4.5387	3.4600	3.4600

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	112.787	C1	C2	H12	109.691
C1	C2	H13	109.691	C2	C1	H9	111.451
C2	C1	H10	110.832	C2	C1	H11	110.832
C2	C3	C4	112.968	C2	C3	H14	109.214
C2	C3	H15	109.214	C3	C2	H12	109.067
C3	C2	H13	109.067	C3	C4	C5	112.309
C3	C4	H16	109.925	C3	C4	H17	109.925
C4	C3	H14	109.477	C4	C3	H15	109.477
C4	C5	C6	112.813	C4	C5	H18	111.261
C4	C5	H19	111.262	C5	C4	H16	109.175
C5	C4	H17	109.174	C5	C6	O7	111.247
C5	C6	O8	126.089	C6	C5	H18	107.672
C6	C5	H19	107.672	C6	O7	H20	105.468
O7	C6	O8	122.664	H9	C1	H10	107.907
H9	C1	H11	107.907	H10	C1	H11	107.764
H12	C2	H13	106.329	H14	C3	H15	106.270
H16	C4	H17	106.139	H18	C5	H19	105.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

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