CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-386.389647
Energy at 298.15K	-386.403242
HF Energy	-386.389647
Nuclear repulsion energy	369.022033

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3583	39.46
2	A	3101	2992	42.86
3	A	3096	2987	84.78
4	A	3088	2980	27.99
5	A	3063	2956	1.94
6	A	3054	2947	17.16
7	A	3043	2936	43.15
8	A	3033	2926	3.23
9	A	3027	2921	4.99
10	A	3025	2919	39.70
11	A	3018	2913	31.71
12	A	3001	2896	14.91
13	A	1822	1759	228.80
14	A	1522	1469	2.82
15	A	1511	1459	4.79
16	A	1511	1458	1.60
17	A	1498	1446	0.59
18	A	1493	1441	0.71
19	A	1467	1416	12.52
20	A	1417	1367	3.89
21	A	1410	1361	38.98
22	A	1398	1349	5.37
23	A	1359	1311	34.66
24	A	1336	1289	0.54
25	A	1327	1280	0.13
26	A	1307	1261	0.06
27	A	1291	1246	0.03
28	A	1254	1210	5.72
29	A	1226	1184	0.03
30	A	1153	1112	154.83
31	A	1129	1089	0.95
32	A	1114	1075	108.63
33	A	1067	1029	4.81
34	A	1056	1019	6.15
35	A	1015	979	11.40
36	A	965	932	0.28
37	A	910	878	4.64
38	A	862	832	2.51
39	A	844	814	5.16
40	A	753	727	3.45
41	A	721	696	10.18
42	A	667	644	74.61
43	A	622	600	27.14
44	A	518	500	18.15
45	A	492	475	21.39
46	A	387	374	0.96
47	A	299	288	1.74
48	A	241	233	0.01
49	A	214	207	2.00
50	A	136	131	0.01
51	A	117	113	0.13
52	A	92	89	0.90
53	A	57	55	0.04
54	A	34	33	0.32

Unscaled Zero Point Vibrational Energy (zpe) 38436.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37091.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.24604	0.02157	0.02020

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.075	-0.216	-0.000
C2	2.734	0.524	-0.000
C3	1.528	-0.422	0.000
C4	0.186	0.318	0.000
C5	-1.008	-0.636	0.000
C6	-2.335	0.087	0.000
O7	-3.373	-0.789	-0.000
O8	-2.496	1.286	-0.000
H9	4.916	0.485	-0.000
H10	4.173	-0.856	0.884
H11	4.173	-0.856	-0.884
H12	2.677	1.182	-0.878
H13	2.677	1.182	0.877
H14	1.584	-1.081	0.878
H15	1.584	-1.082	-0.878
H16	0.120	0.976	-0.875
H17	0.120	0.976	0.875
H18	-0.989	-1.301	0.873
H19	-0.989	-1.301	-0.873
H20	-4.173	-0.238	-0.001

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		1.5314	2.5552	3.9249	5.0997	6.4172	7.4694	6.7398	1.0948	1.0961	1.0961	2.1628	2.1628	2.7794	2.7794	4.2220	4.2220	5.2519	5.2519	8.2478
C2	1.5314		1.5331	2.5560	3.9174	5.0881	6.2463	5.2848	2.1824	2.1811	2.1811	1.0981	1.0981	2.1617	2.1617	2.7933	2.7933	4.2374	4.2374	6.9489
C3	2.5552	1.5331		1.5324	2.5446	3.8966	4.9143	4.3711	3.5074	2.8223	2.8223	2.1594	2.1594	1.0996	1.0996	2.1684	2.1684	2.8053	2.8053	5.7039
C4	3.9249	2.5560	1.5324		1.5285	2.5322	3.7273	2.8512	4.7326	4.2488	4.2488	2.7782	2.7782	2.1643	2.1643	1.0963	1.0963	2.1832	2.1832	4.3947
C5	5.0997	3.9174	2.5446	1.5285		1.5117	2.3700	2.4304	6.0288	5.2600	5.2600	4.2012	4.2012	2.7724	2.7724	2.1527	2.1527	1.0977	1.0977	3.1903
C6	6.4172	5.0881	3.8966	2.5322	1.5117		1.3579	1.2092	7.2622	6.6352	6.6352	5.2048	5.2048	4.1829	4.1830	2.7538	2.7537	2.1216	2.1217	1.8663
O7	7.4694	6.2463	4.9143	3.7273	2.3700	1.3579		2.2524	8.3860	7.5975	7.5973	6.4226	6.4228	5.0424	5.0421	4.0096	4.0099	2.5898	2.5893	0.9717
O8	6.7398	5.2848	4.3711	2.8512	2.4304	1.2092	2.2524		7.4549	7.0596	7.0595	5.2474	5.2475	4.7978	4.7977	2.7754	2.7755	3.1183	3.1181	2.2660
H9	1.0948	2.1824	3.5074	4.7326	6.0288	7.2622	8.3860	7.4549		1.7698	1.7698	2.5040	2.5040	3.7853	3.7853	4.8999	4.8999	6.2308	6.2308	9.1177
H10	1.0961	2.1811	2.8223	4.2488	5.2600	6.6352	7.5975	7.0596	1.7698		1.7686	3.0814	2.5279	2.5987	3.1400	4.7828	4.4475	5.1811	5.4710	8.4153
H11	1.0961	2.1811	2.8223	4.2488	5.2600	6.6352	7.5973	7.0595	1.7698	1.7686		2.5279	3.0814	3.1400	2.5987	4.4475	4.7828	5.4710	5.1811	8.4151
H12	2.1628	1.0981	2.1594	2.7782	4.2012	5.2048	6.4226	5.2474	2.5040	3.0814	2.5279		1.7552	3.0660	2.5135	2.5652	3.1067	4.7612	4.4276	7.0501
H13	2.1628	1.0981	2.1594	2.7782	4.2012	5.2048	6.4228	5.2475	2.5040	2.5279	3.0814	1.7552		2.5135	3.0660	3.1066	2.5652	4.4276	4.7612	7.0504
H14	2.7794	2.1617	1.0996	2.1643	2.7724	4.1829	5.0424	4.7978	3.7853	2.5987	3.1400	3.0660	2.5135		1.7562	3.0739	2.5251	2.5823	3.1201	5.8845
H15	2.7794	2.1617	1.0996	2.1643	2.7724	4.1830	5.0421	4.7977	3.7853	3.1400	2.5987	2.5135	3.0660	1.7562		2.5251	3.0739	3.1201	2.5824	5.8841
H16	4.2220	2.7933	2.1684	1.0963	2.1527	2.7538	4.0096	2.7754	4.8999	4.7828	4.4475	2.5652	3.1066	3.0739	2.5251		1.7497	3.0771	2.5325	4.5460
H17	4.2220	2.7933	2.1684	1.0963	2.1527	2.7537	4.0099	2.7755	4.8999	4.4475	4.7828	3.1067	2.5652	2.5251	3.0739	1.7497		2.5325	3.0771	4.5464
H18	5.2519	4.2374	2.8053	2.1832	1.0977	2.1216	2.5898	3.1183	6.2308	5.1811	5.4710	4.7612	4.4276	2.5823	3.1201	3.0771	2.5325		1.7460	3.4687
H19	5.2519	4.2374	2.8053	2.1832	1.0977	2.1217	2.5893	3.1181	6.2308	5.4710	5.1811	4.4276	4.7612	3.1201	2.5824	2.5325	3.0771	1.7460		3.4681
H20	8.2478	6.9489	5.7039	4.3947	3.1903	1.8663	0.9717	2.2660	9.1177	8.4153	8.4151	7.0501	7.0504	5.8845	5.8841	4.5460	4.5464	3.4687	3.4681

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	112.979	C1	C2	H12	109.569
C1	C2	H13	109.569	C2	C1	H9	111.313
C2	C1	H10	111.133	C2	C1	H11	111.133
C2	C3	C4	112.978	C2	C3	H14	109.280
C2	C3	H15	109.280	C3	C2	H12	109.192
C3	C2	H13	109.192	C3	C4	C5	112.470
C3	C4	H16	110.047	C3	C4	H17	110.047
C4	C3	H14	109.536	C4	C3	H15	109.536
C4	C5	C6	112.796	C4	C5	H18	111.414
C4	C5	H19	111.414	C5	C4	H16	109.090
C5	C4	H17	109.089	C5	C6	O7	111.244
C5	C6	O8	126.196	C6	C5	H18	107.736
C6	C5	H19	107.739	C6	O7	H20	105.265
O7	C6	O8	122.560	H9	C1	H10	107.760
H9	C1	H11	107.760	H10	C1	H11	107.567
H12	C2	H13	106.108	H14	C3	H15	105.991
H16	C4	H17	105.876	H18	C5	H19	105.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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