CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-385.154821
Energy at 298.15K	-385.168630
HF Energy	-383.946617
Nuclear repulsion energy	369.094063

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3530	55.20
2	A	3137	2987	37.74
3	A	3132	2982	68.06
4	A	3123	2974	29.52
5	A	3102	2954	1.58
6	A	3089	2942	20.13
7	A	3075	2929	34.13
8	A	3068	2922	1.32
9	A	3066	2919	4.30
10	A	3059	2913	28.38
11	A	3050	2905	30.81
12	A	3035	2890	13.66
13	A	1866	1777	232.19
14	A	1564	1489	5.93
15	A	1553	1479	2.54
16	A	1550	1476	6.40
17	A	1543	1469	0.79
18	A	1542	1469	0.46
19	A	1522	1449	12.99
20	A	1482	1412	47.38
21	A	1468	1398	2.47
22	A	1455	1385	16.13
23	A	1404	1337	27.75
24	A	1366	1301	0.80
25	A	1359	1294	0.04
26	A	1350	1285	1.05
27	A	1326	1263	0.02
28	A	1295	1233	23.53
29	A	1266	1206	0.03
30	A	1201	1144	209.67
31	A	1169	1114	1.28
32	A	1159	1104	49.60
33	A	1109	1056	3.96
34	A	1098	1045	5.44
35	A	1055	1005	11.61
36	A	1003	955	0.43
37	A	945	900	2.68
38	A	896	853	0.93
39	A	880	838	5.46
40	A	784	747	3.40
41	A	744	708	9.05
42	A	677	645	109.68
43	A	643	612	31.25
44	A	529	504	19.76
45	A	516	491	23.82
46	A	413	393	1.07
47	A	311	296	2.04
48	A	254	242	0.01
49	A	231	220	2.01
50	A	140	133	0.01
51	A	114	108	0.13
52	A	99	95	0.80
53	A	58	56	0.09
54	A	37	35	0.22

Unscaled Zero Point Vibrational Energy (zpe) 39306.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 37432.0 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 QCISD/6-31G*

A	B	C
0.24498	0.02164	0.02026

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.068	-0.220	0.000
C2	2.731	0.524	-0.000
C3	1.526	-0.419	0.000
C4	0.188	0.324	-0.000
C5	-1.002	-0.632	0.000
C6	-2.331	0.084	-0.000
O7	-3.369	-0.795	0.000
O8	-2.498	1.288	-0.000
H9	4.914	0.478	-0.000
H10	4.160	-0.861	0.887
H11	4.160	-0.861	-0.886
H12	2.675	1.183	-0.880
H13	2.674	1.183	0.880
H14	1.581	-1.079	0.881
H15	1.581	-1.079	-0.880
H16	0.125	0.982	-0.878
H17	0.125	0.982	0.877
H18	-0.981	-1.296	0.876
H19	-0.981	-1.297	-0.876
H20	-4.180	-0.249	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		1.5296	2.5494	3.9172	5.0864	6.4059	7.4587	6.7363	1.0971	1.0981	1.0981	2.1638	2.1638	2.7739	2.7739	4.2143	4.2143	5.2360	5.2361	8.2478
C2	1.5296		1.5306	2.5509	3.9084	5.0814	6.2412	5.2845	2.1834	2.1787	2.1787	1.1004	1.1004	2.1606	2.1606	2.7880	2.7880	4.2267	4.2267	6.9545
C3	2.5494	1.5306		1.5300	2.5370	3.8898	4.9093	4.3708	3.5049	2.8142	2.8142	2.1584	2.1584	1.1018	1.1018	2.1669	2.1669	2.7970	2.7970	5.7087
C4	3.9172	2.5509	1.5300		1.5266	2.5307	3.7288	2.8539	4.7284	4.2385	4.2385	2.7737	2.7737	2.1640	2.1640	1.0986	1.0986	2.1816	2.1816	4.4058
C5	5.0864	3.9084	2.5370	1.5266		1.5099	2.3724	2.4340	6.0195	5.2427	5.2427	4.1935	4.1935	2.7657	2.7657	2.1551	2.1551	1.0996	1.0996	3.2012
C6	6.4059	5.0814	3.8898	2.5307	1.5099		1.3600	1.2151	7.2559	6.6193	6.6193	5.1997	5.1997	4.1756	4.1756	2.7579	2.7579	2.1204	2.1204	1.8788
O7	7.4587	6.2412	4.9093	3.7288	2.3724	1.3600		2.2574	8.3803	7.5813	7.5813	6.4193	6.4193	5.0360	5.0360	4.0164	4.0163	2.5925	2.5925	0.9778
O8	6.7363	5.2845	4.3708	2.8539	2.4340	1.2151	2.2574		7.4560	7.0520	7.0520	5.2477	5.2476	4.7975	4.7976	2.7823	2.7821	3.1218	3.1220	2.2786
H9	1.0971	2.1834	3.5049	4.7284	6.0195	7.2559	8.3803	7.4560		1.7742	1.7742	2.5073	2.5073	3.7824	3.7824	4.8951	4.8951	6.2186	6.2186	9.1233
H10	1.0981	2.1787	2.8142	4.2385	5.2427	6.6193	7.5813	7.0520	1.7742		1.7735	3.0829	2.5265	2.5879	3.1338	4.7740	4.4362	5.1596	5.4525	8.4095
H11	1.0981	2.1787	2.8142	4.2385	5.2427	6.6193	7.5813	7.0520	1.7742	1.7735		2.5265	3.0829	3.1338	2.5879	4.4362	4.7741	5.4524	5.1596	8.4096
H12	2.1638	1.1004	2.1584	2.7737	4.1935	5.1997	6.4193	5.2477	2.5073	3.0829	2.5265		1.7598	3.0674	2.5118	2.5577	3.1032	4.7532	4.4170	7.0577
H13	2.1638	1.1004	2.1584	2.7737	4.1935	5.1997	6.4193	5.2476	2.5073	2.5265	3.0829	1.7598		2.5118	3.0674	3.1032	2.5577	4.4170	4.7532	7.0576
H14	2.7739	2.1606	1.1018	2.1640	2.7657	4.1756	5.0360	4.7975	3.7824	2.5879	3.1338	3.0674	2.5118		1.7614	3.0754	2.5234	2.5717	3.1145	5.8872
H15	2.7739	2.1606	1.1018	2.1640	2.7657	4.1756	5.0360	4.7976	3.7824	3.1338	2.5879	2.5118	3.0674	1.7614		2.5234	3.0754	3.1145	2.5717	5.8873
H16	4.2143	2.7880	2.1669	1.0986	2.1551	2.7579	4.0164	2.7823	4.8951	4.7740	4.4362	2.5577	3.1032	3.0754	2.5234		1.7546	3.0802	2.5324	4.5625
H17	4.2143	2.7880	2.1669	1.0986	2.1551	2.7579	4.0163	2.7821	4.8951	4.4362	4.7741	3.1032	2.5577	2.5234	3.0754	1.7546		2.5324	3.0802	4.5624
H18	5.2360	4.2267	2.7970	2.1816	1.0996	2.1204	2.5925	3.1218	6.2186	5.1596	5.4524	4.7532	4.4170	2.5717	3.1145	3.0802	2.5324		1.7522	3.4783
H19	5.2361	4.2267	2.7970	2.1816	1.0996	2.1204	2.5925	3.1220	6.2186	5.4525	5.1596	4.4170	4.7532	3.1145	2.5717	2.5324	3.0802	1.7522		3.4784
H20	8.2478	6.9545	5.7087	4.4058	3.2012	1.8788	0.9778	2.2786	9.1233	8.4095	8.4096	7.0577	7.0576	5.8872	5.8873	4.5625	4.5624	3.4783	3.4784

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	112.833	C1	C2	H12	109.643
C1	C2	H13	109.643	C2	C1	H9	111.380
C2	C1	H10	110.953	C2	C1	H11	110.953
C2	C3	C4	112.913	C2	C3	H14	109.239
C2	C3	H15	109.239	C3	C2	H12	109.155
C3	C2	H13	109.155	C3	C4	C5	112.196
C3	C4	H16	109.960	C3	C4	H17	109.960
C4	C3	H14	109.548	C4	C3	H15	109.548
C4	C5	C6	112.902	C4	C5	H18	111.305
C4	C5	H19	111.306	C5	C4	H16	109.269
C5	C4	H17	109.269	C5	C6	O7	111.407
C5	C6	O8	126.216	C6	C5	H18	107.660
C6	C5	H19	107.660	C6	O7	H20	105.804
O7	C6	O8	122.377	H9	C1	H10	107.842
H9	C1	H11	107.842	H10	C1	H11	107.713
H12	C2	H13	106.193	H14	C3	H15	106.126
H16	C4	H17	105.992	H18	C5	H19	105.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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