CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-385.668574
Energy at 298.15K	-385.657846
HF Energy	-383.946683
Nuclear repulsion energy	371.330693

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4065	4065	96.37
2	A	3259	3259	108.19
3	A	3252	3252	59.21
4	A	3249	3249	49.44
5	A	3233	3233	0.04
6	A	3213	3213	18.52
7	A	3210	3210	49.16
8	A	3204	3204	2.68
9	A	3190	3190	4.69
10	A	3183	3183	19.24
11	A	3178	3178	62.36
12	A	3165	3165	16.27
13	A	2028	2028	382.24
14	A	1648	1648	4.04
15	A	1638	1638	3.68
16	A	1635	1635	5.29
17	A	1626	1626	1.30
18	A	1625	1625	0.38
19	A	1603	1603	20.41
20	A	1582	1582	52.95
21	A	1557	1557	4.40
22	A	1545	1545	17.69
23	A	1490	1490	39.24
24	A	1452	1452	1.02
25	A	1449	1449	0.18
26	A	1436	1436	1.97
27	A	1407	1407	0.13
28	A	1383	1383	39.12
29	A	1336	1336	0.34
30	A	1295	1295	295.87
31	A	1244	1244	3.47
32	A	1221	1221	14.18
33	A	1136	1136	1.24
34	A	1128	1128	5.21
35	A	1088	1088	5.14
36	A	1056	1056	1.85
37	A	985	985	2.91
38	A	936	936	1.02
39	A	926	926	10.76
40	A	824	824	9.79
41	A	779	779	10.83
42	A	719	719	128.66
43	A	698	698	45.08
44	A	568	568	27.30
45	A	545	545	22.32
46	A	432	432	1.60
47	A	324	324	1.78
48	A	265	265	0.00
49	A	241	241	2.42
50	A	150	150	0.02
51	A	124	124	0.12
52	A	105	105	0.97
53	A	64	64	0.09
54	A	47	47	0.41

Unscaled Zero Point Vibrational Energy (zpe) 41369.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41369.6 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 CBS-Q

A	B	C
0.24473	0.02167	0.02028

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.070	-0.221	0.000
C2	2.733	0.523	-0.000
C3	1.524	-0.416	0.000
C4	0.187	0.329	-0.000
C5	-1.007	-0.623	0.000
C6	-2.338	0.086	-0.000
O7	-3.352	-0.777	0.000
O8	-2.507	1.258	-0.000
H9	4.908	0.473	-0.000
H10	4.167	-0.857	0.879
H11	4.167	-0.857	-0.879
H12	2.682	1.176	-0.872
H13	2.682	1.176	0.872
H14	1.577	-1.070	0.873
H15	1.578	-1.070	-0.872
H16	0.126	0.980	-0.870
H17	0.126	0.980	0.869
H18	-0.992	-1.281	0.868
H19	-0.992	-1.281	-0.868
H20	-4.164	-0.288	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		1.5298	2.5528	3.9215	5.0930	6.4152	7.4428	6.7413	1.0883	1.0891	1.0891	2.1536	2.1536	2.7736	2.7736	4.2136	4.2136	5.2436	5.2436	8.2340
C2	1.5298		1.5311	2.5537	3.9125	5.0902	6.2230	5.2918	2.1751	2.1754	2.1754	1.0903	1.0903	2.1532	2.1532	2.7864	2.7864	4.2291	4.2291	6.9449
C3	2.5528	1.5311		1.5308	2.5402	3.8950	4.8900	4.3654	3.4983	2.8193	2.8193	2.1531	2.1531	1.0916	1.0916	2.1591	2.1591	2.7986	2.7986	5.6898
C4	3.9215	2.5537	1.5308		1.5273	2.5367	3.7079	2.8500	4.7230	4.2445	4.2445	2.7756	2.7756	2.1567	2.1567	1.0881	1.0881	2.1757	2.1757	4.3945
C5	5.0930	3.9125	2.5402	1.5273		1.5079	2.3499	2.4058	6.0159	5.2533	5.2533	4.1964	4.1964	2.7646	2.7645	2.1472	2.1472	1.0891	1.0891	3.1743
C6	6.4152	5.0902	3.8950	2.5367	1.5079		1.3315	1.1840	7.2562	6.6312	6.6312	5.2107	5.2107	4.1749	4.1749	2.7615	2.7614	2.1058	2.1058	1.8639
O7	7.4428	6.2230	4.8900	3.7079	2.3499	1.3315		2.2031	8.3541	7.5706	7.5706	6.4022	6.4022	5.0150	5.0151	3.9924	3.9924	2.5651	2.5651	0.9472
O8	6.7413	5.2918	4.3654	2.8500	2.4058	1.1840	2.2031		7.4565	7.0559	7.0560	5.2628	5.2628	4.7818	4.7819	2.7868	2.7866	3.0814	3.0816	2.2662
H9	1.0883	2.1751	3.4983	4.7230	6.0159	7.2562	8.3541	7.4565		1.7581	1.7581	2.4916	2.4916	3.7727	3.7727	4.8868	4.8868	6.2157	6.2157	9.1037
H10	1.0891	2.1754	2.8193	4.2445	5.2533	6.6312	7.5706	7.0559	1.7581		1.7579	3.0663	2.5173	2.5979	3.1330	4.7708	4.4389	5.1758	5.4626	8.3961
H11	1.0891	2.1754	2.8193	4.2445	5.2533	6.6312	7.5706	7.0560	1.7581	1.7579		2.5173	3.0663	3.1330	2.5979	4.4389	4.7708	5.4626	5.1758	8.3961
H12	2.1536	1.0903	2.1531	2.7756	4.1964	5.2107	6.4022	5.2628	2.4916	3.0663	2.5173		1.7437	3.0509	2.5031	2.5639	3.0993	4.7499	4.4198	7.0551
H13	2.1536	1.0903	2.1531	2.7756	4.1964	5.2107	6.4022	5.2628	2.4916	2.5173	3.0663	1.7437		2.5031	3.0509	3.0993	2.5639	4.4198	4.7499	7.0551
H14	2.7736	2.1532	1.0916	2.1567	2.7646	4.1749	5.0150	4.7818	3.7727	2.5979	3.1330	3.0509	2.5031		1.7448	3.0570	2.5123	2.5779	3.1104	5.8597
H15	2.7736	2.1532	1.0916	2.1567	2.7645	4.1749	5.0151	4.7819	3.7727	3.1330	2.5979	2.5031	3.0509	1.7448		2.5123	3.0570	3.1103	2.5779	5.8598
H16	4.2136	2.7864	2.1591	1.0881	2.1472	2.7615	3.9924	2.7868	4.8868	4.7708	4.4389	2.5639	3.0993	3.0570	2.5123		1.7387	3.0626	2.5222	4.5571
H17	4.2136	2.7864	2.1591	1.0881	2.1472	2.7614	3.9924	2.7866	4.8868	4.4389	4.7708	3.0993	2.5639	2.5123	3.0570	1.7387		2.5222	3.0626	4.5570
H18	5.2436	4.2291	2.7986	2.1757	1.0891	2.1058	2.5651	3.0814	6.2157	5.1758	5.4626	4.7499	4.4198	2.5779	3.1103	3.0626	2.5222		1.7358	3.4352
H19	5.2436	4.2291	2.7986	2.1757	1.0891	2.1058	2.5651	3.0816	6.2157	5.4626	5.1758	4.4198	4.7499	3.1104	2.5779	2.5222	3.0626	1.7358		3.4353
H20	8.2340	6.9449	5.6898	4.3945	3.1743	1.8639	0.9472	2.2662	9.1037	8.3961	8.3961	7.0551	7.0551	5.8597	5.8598	4.5571	4.5570	3.4352	3.4353

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	113.023	C1	C2	H12	109.411
C1	C2	H13	109.411	C2	C1	H9	111.239
C2	C1	H10	111.212	C2	C1	H11	111.212
C2	C3	C4	113.031	C2	C3	H14	109.220
C2	C3	H15	109.220	C3	C2	H12	109.287
C3	C2	H13	109.287	C3	C4	C5	112.335
C3	C4	H16	109.910	C3	C4	H17	109.910
C4	C3	H14	109.514	C4	C3	H15	109.514
C4	C5	C6	113.395	C4	C5	H18	111.417
C4	C5	H19	111.418	C5	C4	H16	109.213
C5	C4	H17	109.213	C5	C6	O7	111.559
C5	C6	O8	126.271	C6	C5	H18	107.261
C6	C5	H19	107.261	C6	O7	H20	108.585
O7	C6	O8	122.169	H9	C1	H10	107.694
H9	C1	H11	107.694	H10	C1	H11	107.612
H12	C2	H13	106.192	H14	C3	H15	106.107
H16	C4	H17	106.060	H18	C5	H19	105.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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