CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-385.655673
Energy at 298.15K	-385.644773
HF Energy	-383.950739
Nuclear repulsion energy	371.535836

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4055	3821	113.82
2	A'	3262	3074	60.91
3	A'	3222	3036	46.06
4	A'	3215	3029	5.23
5	A'	3198	3013	29.85
6	A'	3192	3007	51.02
7	A'	3178	2994	17.72
8	A'	2032	1914	364.82
9	A'	1657	1561	3.63
10	A'	1647	1552	3.30
11	A'	1636	1541	1.24
12	A'	1635	1540	0.54
13	A'	1613	1519	19.31
14	A'	1589	1497	53.60
15	A'	1568	1477	1.75
16	A'	1556	1466	17.66
17	A'	1500	1413	43.16
18	A'	1444	1360	0.96
19	A'	1391	1310	22.37
20	A'	1298	1223	300.80
21	A'	1228	1157	15.23
22	A'	1140	1074	1.05
23	A'	1133	1068	5.68
24	A'	1092	1029	5.06
25	A'	990	933	2.84
26	A'	940	885	1.15
27	A'	695	655	45.07
28	A'	547	515	22.31
29	A'	434	409	1.65
30	A'	325	306	1.73
31	A'	242	228	2.57
32	A'	105	99	1.02
33	A"	3269	3080	111.61
34	A"	3259	3070	46.82
35	A"	3242	3054	0.00
36	A"	3223	3037	19.80
37	A"	3199	3014	5.11
38	A"	1644	1549	5.18
39	A"	1459	1374	0.99
40	A"	1455	1371	0.10
41	A"	1414	1332	0.06
42	A"	1345	1267	0.25
43	A"	1251	1179	2.86
44	A"	1063	1001	1.59
45	A"	932	878	9.03
46	A"	829	781	7.01
47	A"	785	739	8.18
48	A"	708	667	120.74
49	A"	563	531	28.90
50	A"	264	249	0.00
51	A"	149	140	0.03
52	A"	122	115	0.13
53	A"	64	60	0.12
54	A"	44	42	0.42

Unscaled Zero Point Vibrational Energy (zpe) 41518.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 39118.2 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
0.24500	0.02180	0.02039

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	4.053	-0.219	0.000
C2	2.721	0.523	-0.000
C3	1.521	-0.418	0.000
C4	0.188	0.322	-0.000
C5	-0.998	-0.632	0.000
C6	-2.321	0.084	-0.000
O7	-3.359	-0.797	0.000
O8	-2.487	1.291	-0.000
H9	4.898	0.474	-0.000
H10	4.143	-0.858	0.884
H11	4.143	-0.858	-0.884
H12	2.664	1.179	-0.878
H13	2.664	1.179	0.877
H14	1.577	-1.074	0.879
H15	1.577	-1.075	-0.878
H16	0.124	0.977	-0.875
H17	0.124	0.978	0.875
H18	-0.976	-1.294	0.874
H19	-0.976	-1.294	-0.874
H20	-4.169	-0.246	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		1.5246	2.5393	3.9027	5.0674	6.3812	7.4338	6.7117	1.0935	1.0941	1.0941	2.1573	2.1573	2.7629	2.7629	4.1992	4.1992	5.2156	5.2156	8.2214
C2	1.5246		1.5253	2.5417	3.8945	5.0618	6.2217	5.2645	2.1769	2.1704	2.1704	1.0967	1.0967	2.1531	2.1531	2.7782	2.7782	4.2112	4.2112	6.9328
C3	2.5393	1.5253		1.5248	2.5280	3.8751	4.8945	4.3569	3.4926	2.8015	2.8015	2.1506	2.1506	1.0983	1.0983	2.1597	2.1597	2.7866	2.7866	5.6923
C4	3.9027	2.5417	1.5248		1.5213	2.5202	3.7186	2.8446	4.7126	4.2210	4.2210	2.7634	2.7634	2.1567	2.1567	1.0953	1.0953	2.1742	2.1742	4.3931
C5	5.0674	3.8945	2.5280	1.5213		1.5045	2.3666	2.4316	5.9985	5.2211	5.2211	4.1781	4.1781	2.7562	2.7562	2.1479	2.1479	1.0966	1.0966	3.1941
C6	6.3812	5.0618	3.8751	2.5202	1.5045		1.3608	1.2181	7.2296	6.5920	6.5920	5.1789	5.1789	4.1604	4.1604	2.7466	2.7466	2.1149	2.1149	1.8765
O7	7.4338	6.2217	4.8945	3.7186	2.3666	1.3608		2.2623	8.3537	7.5536	7.5536	6.3988	6.3988	5.0207	5.0207	4.0053	4.0053	2.5863	2.5863	0.9795
O8	6.7117	5.2645	4.3569	2.8446	2.4316	1.2181	2.2623		7.4296	7.0251	7.0251	5.2263	5.2262	4.7832	4.7833	2.7715	2.7713	3.1188	3.1189	2.2781
H9	1.0935	2.1769	3.4926	4.7126	5.9985	7.2296	8.3537	7.4296		1.7683	1.7683	2.5012	2.5012	3.7684	3.7684	4.8793	4.8793	6.1958	6.1958	9.0950
H10	1.0941	2.1704	2.8015	4.2210	5.2211	6.5920	7.5536	7.0251	1.7683		1.7676	3.0722	2.5172	2.5752	3.1205	4.7555	4.4182	5.1371	5.4294	8.3807
H11	1.0941	2.1704	2.8015	4.2210	5.2211	6.5920	7.5536	7.0251	1.7683	1.7676		2.5172	3.0722	3.1205	2.5752	4.4182	4.7555	5.4294	5.1371	8.3807
H12	2.1573	1.0967	2.1506	2.7634	4.1781	5.1789	6.3988	5.2263	2.5012	3.0722	2.5172		1.7550	3.0567	2.5020	2.5479	3.0925	4.7358	4.4001	7.0345
H13	2.1573	1.0967	2.1506	2.7634	4.1781	5.1789	6.3988	5.2262	2.5012	2.5172	3.0722	1.7550		2.5020	3.0567	3.0925	2.5479	4.4001	4.7358	7.0344
H14	2.7629	2.1531	1.0983	2.1567	2.7562	4.1604	5.0207	4.7832	3.7684	2.5752	3.1205	3.0567	2.5020		1.7570	3.0654	2.5142	2.5618	3.1038	5.8709
H15	2.7629	2.1531	1.0983	2.1567	2.7562	4.1604	5.0207	4.7833	3.7684	3.1205	2.5752	2.5020	3.0567	1.7570		2.5142	3.0654	3.1037	2.5619	5.8709
H16	4.1992	2.7782	2.1597	1.0953	2.1479	2.7466	4.0053	2.7715	4.8793	4.7555	4.4182	2.5479	3.0925	3.0654	2.5142		1.7503	3.0703	2.5235	4.5486
H17	4.1992	2.7782	2.1597	1.0953	2.1479	2.7466	4.0053	2.7713	4.8793	4.4182	4.7555	3.0925	2.5479	2.5142	3.0654	1.7503		2.5235	3.0703	4.5485
H18	5.2156	4.2112	2.7866	2.1742	1.0966	2.1149	2.5863	3.1188	6.1958	5.1371	5.4294	4.7358	4.4001	2.5618	3.1037	3.0703	2.5235		1.7474	3.4722
H19	5.2156	4.2112	2.7866	2.1742	1.0966	2.1149	2.5863	3.1189	6.1958	5.4294	5.1371	4.4001	4.7358	3.1038	2.5619	2.5235	3.0703	1.7474		3.4722
H20	8.2214	6.9328	5.6923	4.3931	3.1941	1.8765	0.9795	2.2781	9.0950	8.3807	8.3807	7.0345	7.0344	5.8709	5.8709	4.5486	4.5485	3.4722	3.4722

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	112.964	C1	C2	H12	109.416
C1	C2	H13	109.416	C2	C1	H9	111.208
C2	C1	H10	111.178	C2	C1	H11	111.178
C2	C3	C4	112.972	C2	C3	H14	109.207
C2	C3	H15	109.207	C3	C2	H12	109.281
C3	C2	H13	109.281	C3	C4	C5	112.243
C3	C4	H16	109.907	C3	C4	H17	109.907
C4	C3	H14	109.517	C4	C3	H15	109.517
C4	C5	C6	113.382	C4	C5	H18	111.334
C4	C5	H19	111.334	C5	C4	H16	109.219
C5	C4	H17	109.219	C5	C6	O7	111.665
C5	C6	O8	126.154	C6	C5	H18	107.313
C6	C5	H19	107.313	C6	O7	H20	108.035
O7	C6	O8	122.181	H9	C1	H10	107.719
H9	C1	H11	107.719	H10	C1	H11	107.666
H12	C2	H13	106.262	H14	C3	H15	106.193
H16	C4	H17	106.157	H18	C5	H19	105.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G2

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: G2

States and conformations

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