CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-384.600003
Energy at 298.15K	-384.613522
HF Energy	-383.825540
Nuclear repulsion energy	361.601576

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3478	40.72
2	A	3117	3009	50.83
3	A	3115	3007	118.67
4	A	3110	3002	19.98
5	A	3090	2983	4.86
6	A	3076	2970	17.95
7	A	3053	2947	4.75
8	A	3042	2937	42.05
9	A	3036	2930	6.08
10	A	3021	2916	35.28
11	A	3012	2908	50.04
12	A	3005	2901	14.01
13	A	1665	1608	172.88
14	A	1546	1493	11.73
15	A	1542	1488	9.00
16	A	1538	1485	4.76
17	A	1530	1476	0.40
18	A	1526	1473	0.21
19	A	1508	1455	18.75
20	A	1457	1407	5.08
21	A	1441	1391	13.35
22	A	1430	1381	1.87
23	A	1395	1347	24.62
24	A	1350	1303	0.90
25	A	1342	1296	0.01
26	A	1316	1271	0.00
27	A	1314	1269	25.56
28	A	1273	1229	0.02
29	A	1270	1226	0.00
30	A	1177	1136	0.68
31	A	1150	1110	33.65
32	A	1091	1053	57.24
33	A	1082	1044	35.81
34	A	1051	1014	150.70
35	A	1012	977	0.04
36	A	1006	971	96.03
37	A	917	886	0.65
38	A	893	862	3.05
39	A	845	816	11.90
40	A	795	768	0.87
41	A	750	724	8.66
42	A	628	607	159.31
43	A	593	573	14.12
44	A	507	490	31.60
45	A	489	472	31.58
46	A	398	384	0.81
47	A	296	286	3.46
48	A	228	220	0.00
49	A	220	212	1.66
50	A	127	122	0.01
51	A	100	96	0.15
52	A	95	92	0.62
53	A	55	53	0.17
54	A	29	28	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38628.2 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 37287.8 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/SDD

A	B	C
0.23184	0.02084	0.01947

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.142	-0.238	0.000
C2	2.786	0.535	-0.000
C3	1.555	-0.423	0.000
C4	0.198	0.345	-0.000
C5	-1.013	-0.632	0.000
C6	-2.360	0.093	-0.000
O7	-3.431	-0.839	0.000
O8	-2.565	1.332	-0.000
H9	4.999	0.460	-0.000
H10	4.222	-0.882	0.895
H11	4.222	-0.882	-0.895
H12	2.730	1.191	-0.892
H13	2.730	1.191	0.892
H14	1.605	-1.080	0.894
H15	1.605	-1.081	-0.893
H16	0.142	1.001	-0.890
H17	0.142	1.002	0.890
H18	-0.984	-1.291	0.888
H19	-0.984	-1.292	-0.888
H20	-4.303	-0.369	-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		1.5606	2.5940	3.9869	5.1705	6.5107	7.5973	6.8884	1.1052	1.1059	1.1059	2.1975	2.1975	2.8190	2.8190	4.2808	4.2808	5.3077	5.3077	8.4460
C2	1.5606		1.5600	2.5950	3.9745	5.1652	6.3674	5.4102	2.2145	2.2069	2.2069	1.1086	1.1086	2.1917	2.1917	2.8282	2.8282	4.2819	4.2819	7.1463
C3	2.5940	1.5600		1.5592	2.5765	3.9488	5.0034	4.4781	3.5559	2.8505	2.8505	2.1869	2.1869	1.1105	1.1105	2.1946	2.1946	2.8259	2.8259	5.8578
C4	3.9869	2.5950	1.5592		1.5562	2.5707	3.8177	2.9340	4.8027	4.3010	4.3010	2.8149	2.8149	2.1933	2.1933	1.1072	1.1072	2.2054	2.2055	4.5572
C5	5.1705	3.9745	2.5765	1.5562		1.5293	2.4269	2.5029	6.1109	5.3170	5.3170	4.2583	4.2583	2.8026	2.8026	2.1898	2.1898	1.1068	1.1068	3.3000
C6	6.5107	5.1652	3.9488	2.5707	1.5293		1.4196	1.2563	7.3687	6.7138	6.7138	5.2836	5.2836	4.2304	4.2305	2.8073	2.8073	2.1448	2.1448	1.9967
O7	7.5973	6.3674	5.0034	3.8177	2.4269	1.4196		2.3376	8.5301	7.7055	7.7055	6.5486	6.5486	5.1206	5.1206	4.1172	4.1172	2.6430	2.6429	0.9901
O8	6.8884	5.4102	4.4781	2.9340	2.5029	1.2563	2.3376		7.6145	7.1948	7.1949	5.3720	5.3719	4.8998	4.8998	2.8691	2.8691	3.1896	3.1897	2.4318
H9	1.1052	2.2145	3.5559	4.8027	6.1109	7.3687	8.5301	7.6145		1.7908	1.7908	2.5451	2.5451	3.8333	3.8333	4.9674	4.9674	6.2969	6.2969	9.3390
H10	1.1059	2.2069	2.8505	4.3010	5.3170	6.7138	7.7055	7.1948	1.7908		1.7903	3.1170	2.5538	2.6245	3.1761	4.8349	4.4933	5.2214	5.5175	8.5869
H11	1.1059	2.2069	2.8505	4.3010	5.3170	6.7138	7.7055	7.1949	1.7908	1.7903		2.5538	3.1170	3.1761	2.6245	4.4933	4.8349	5.5175	5.2215	8.5869
H12	2.1975	1.1086	2.1869	2.8149	4.2583	5.2836	6.5486	5.3720	2.5451	3.1170	2.5538		1.7838	3.1008	2.5351	2.5950	3.1479	4.8088	4.4673	7.2592
H13	2.1975	1.1086	2.1869	2.8149	4.2583	5.2836	6.5486	5.3719	2.5451	2.5538	3.1170	1.7838		2.5351	3.1007	3.1479	2.5950	4.4673	4.8088	7.2592
H14	2.8190	2.1917	1.1105	2.1933	2.8026	4.2304	5.1206	4.8998	3.8333	2.6245	3.1761	3.1008	2.5351		1.7871	3.1073	2.5444	2.5970	3.1493	6.0171
H15	2.8190	2.1917	1.1105	2.1933	2.8026	4.2305	5.1206	4.8998	3.8333	3.1761	2.6245	2.5351	3.1007	1.7871		2.5444	3.1073	3.1493	2.5970	6.0171
H16	4.2808	2.8282	2.1946	1.1072	2.1898	2.8073	4.1172	2.8691	4.9674	4.8349	4.4933	2.5950	3.1479	3.1073	2.5444		1.7801	3.1125	2.5546	4.7360
H17	4.2808	2.8282	2.1946	1.1072	2.1898	2.8073	4.1172	2.8691	4.9674	4.4933	4.8349	3.1479	2.5950	2.5444	3.1073	1.7801		2.5546	3.1125	4.7361
H18	5.3077	4.2819	2.8259	2.2054	1.1068	2.1448	2.6430	3.1896	6.2969	5.2214	5.5175	4.8088	4.4673	2.5970	3.1493	3.1125	2.5546		1.7760	3.5578
H19	5.3077	4.2819	2.8259	2.2055	1.1068	2.1448	2.6429	3.1897	6.2969	5.5175	5.2215	4.4673	4.8088	3.1493	2.5970	2.5546	3.1125	1.7760		3.5577
H20	8.4460	7.1463	5.8578	4.5572	3.3000	1.9967	0.9901	2.4318	9.3390	8.5869	8.5869	7.2592	7.2592	6.0171	6.0171	4.7360	4.7361	3.5578	3.5577

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	112.452	C1	C2	H12	109.665
C1	C2	H13	109.665	C2	C1	H9	111.193
C2	C1	H10	110.555	C2	C1	H11	110.555
C2	C3	C4	112.597	C2	C3	H14	109.144
C2	C3	H15	109.144	C3	C2	H12	108.891
C3	C2	H13	108.891	C3	C4	C5	111.590
C3	C4	H16	109.619	C3	C4	H17	109.619
C4	C3	H14	109.332	C4	C3	H15	109.332
C4	C5	C6	112.839	C4	C5	H18	110.693
C4	C5	H19	110.693	C5	C4	H16	109.450
C5	C4	H17	109.450	C5	C6	O7	110.712
C5	C6	O8	127.658	C6	C5	H18	107.826
C6	C5	H19	107.826	C6	O7	H20	110.646
O7	C6	O8	121.630	H9	C1	H10	108.177
H9	C1	H11	108.177	H10	C1	H11	108.078
H12	C2	H13	107.128	H14	C3	H15	107.140
H16	C4	H17	107.001	H18	C5	H19	106.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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