CCCBDB calculation results Page

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

Energy calculated at ROHF/cc-pVDZ

	hartrees
Energy at 0K	-383.985487
Energy at 298.15K	-383.999735
HF Energy	-383.985487
Nuclear repulsion energy	371.458695

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 ROHF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4089	3519	126.02
2	A	3248	2795	109.59
3	A	3244	2792	55.57
4	A	3239	2788	38.94
5	A	3223	2774	0.54
6	A	3200	2755	23.03
7	A	3196	2750	47.70
8	A	3193	2748	3.10
9	A	3176	2733	5.39
10	A	3171	2729	20.63
11	A	3163	2722	63.31
12	A	3150	2711	22.86
13	A	2021	1739	379.40
14	A	1612	1387	7.38
15	A	1602	1379	8.43
16	A	1595	1373	6.07
17	A	1592	1370	1.77
18	A	1589	1368	0.52
19	A	1573	1354	76.04
20	A	1566	1348	9.98
21	A	1539	1325	10.31
22	A	1522	1310	11.86
23	A	1476	1271	38.37
24	A	1434	1235	0.87
25	A	1429	1230	0.03
26	A	1421	1223	1.18
27	A	1390	1197	0.10
28	A	1367	1176	38.75
29	A	1322	1138	0.21
30	A	1287	1108	267.14
31	A	1231	1059	3.09
32	A	1215	1046	19.28
33	A	1141	982	2.08
34	A	1132	975	3.45
35	A	1090	938	4.34
36	A	1045	900	1.36
37	A	986	848	2.84
38	A	938	807	0.92
39	A	922	793	9.13
40	A	823	708	5.94
41	A	783	674	7.60
42	A	700	603	99.35
43	A	697	600	44.35
44	A	564	485	31.54
45	A	547	471	20.08
46	A	434	373	1.57
47	A	326	281	1.53
48	A	268	231	0.00
49	A	242	209	2.57
50	A	151	130	0.04
51	A	126	108	0.15
52	A	105	90	1.06
53	A	65	56	0.06
54	A	47	40	0.47

Unscaled Zero Point Vibrational Energy (zpe) 41101.8 cm^-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 35376.3 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 ROHF/cc-pVDZ

A	B	C
0.25279	0.02170	0.02036

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

Geometric Data calculated at ROHF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.065	-0.217	0.000
C2	2.729	0.520	-0.000
C3	1.523	-0.417	0.000
C4	0.187	0.323	-0.000
C5	-1.007	-0.623	0.000
C6	-2.335	0.085	-0.000
O7	-3.352	-0.774	0.000
O8	-2.499	1.259	-0.000
H9	4.903	0.483	-0.000
H10	4.165	-0.855	0.883
H11	4.165	-0.855	-0.882
H12	2.676	1.176	-0.875
H13	2.676	1.176	0.875
H14	1.576	-1.074	0.876
H15	1.576	-1.074	-0.876
H16	0.124	0.978	-0.873
H17	0.124	0.978	0.872
H18	-0.994	-1.284	0.871
H19	-0.994	-1.284	-0.871
H20	-4.158	-0.270	-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		1.5262	2.5506	3.9159	5.0882	6.4072	7.4386	6.7284	1.0922	1.0935	1.0935	2.1537	2.1537	2.7744	2.7744	4.2098	4.2098	5.2437	5.2437	8.2239
C2	1.5262		1.5278	2.5498	3.9068	5.0826	6.2177	5.2801	2.1742	2.1756	2.1756	1.0950	1.0950	2.1536	2.1536	2.7850	2.7850	4.2282	4.2282	6.9327
C3	2.5506	1.5278		1.5272	2.5377	3.8899	4.8881	4.3570	3.4983	2.8205	2.8205	2.1527	2.1527	1.0963	1.0963	2.1595	2.1595	2.8009	2.8009	5.6829
C4	3.9159	2.5498	1.5272		1.5232	2.5330	3.7056	2.8444	4.7188	4.2422	4.2422	2.7727	2.7727	2.1564	2.1564	1.0927	1.0927	2.1765	2.1765	4.3856
C5	5.0882	3.9068	2.5377	1.5232		1.5048	2.3506	2.4021	6.0124	5.2520	5.2520	4.1909	4.1908	2.7644	2.7644	2.1457	2.1457	1.0935	1.0935	3.1714
C6	6.4072	5.0826	3.8899	2.5330	1.5048		1.3315	1.1862	7.2488	6.6268	6.6268	5.2022	5.2022	4.1719	4.1720	2.7580	2.7580	2.1043	2.1043	1.8577
O7	7.4386	6.2177	4.8881	3.7056	2.3506	1.3315		2.2053	8.3507	7.5699	7.5699	6.3960	6.3960	5.0148	5.0148	3.9899	3.9899	2.5649	2.5649	0.9509
O8	6.7284	5.2801	4.3570	2.8444	2.4021	1.1862	2.2053		7.4426	7.0473	7.0473	5.2490	5.2489	4.7769	4.7769	2.7788	2.7788	3.0806	3.0807	2.2564
H9	1.0922	2.1742	3.4983	4.7188	6.0124	7.2488	8.3507	7.4426		1.7649	1.7649	2.4912	2.4912	3.7765	3.7765	4.8828	4.8828	6.2179	6.2179	9.0927
H10	1.0935	2.1756	2.8205	4.2422	5.2520	6.6268	7.5699	7.0473	1.7649		1.7652	3.0715	2.5189	2.5985	3.1377	4.7720	4.4376	5.1776	5.4665	8.3909
H11	1.0935	2.1756	2.8205	4.2422	5.2520	6.6268	7.5699	7.0473	1.7649	1.7652		2.5189	3.0715	3.1377	2.5985	4.4376	4.7720	5.4665	5.1776	8.3909
H12	2.1537	1.0950	2.1527	2.7727	4.1909	5.2022	6.3960	5.2490	2.4912	3.0715	2.5189		1.7504	3.0560	2.5044	2.5592	3.0989	4.7509	4.4183	7.0400
H13	2.1537	1.0950	2.1527	2.7727	4.1908	5.2022	6.3960	5.2489	2.4912	2.5189	3.0715	1.7504		2.5044	3.0560	3.0990	2.5592	4.4183	4.7509	7.0401
H14	2.7744	2.1536	1.0963	2.1564	2.7644	4.1719	5.0148	4.7769	3.7765	2.5985	3.1377	3.0560	2.5044		1.7521	3.0621	2.5139	2.5791	3.1151	5.8566
H15	2.7744	2.1536	1.0963	2.1564	2.7644	4.1720	5.0148	4.7769	3.7765	3.1377	2.5985	2.5044	3.0560	1.7521		2.5139	3.0621	3.1151	2.5791	5.8566
H16	4.2098	2.7850	2.1595	1.0927	2.1457	2.7580	3.9899	2.7788	4.8828	4.7720	4.4376	2.5592	3.0990	3.0621	2.5139		1.7448	3.0672	2.5235	4.5453
H17	4.2098	2.7850	2.1595	1.0927	2.1457	2.7580	3.9899	2.7788	4.8828	4.4376	4.7720	3.0989	2.5592	2.5139	3.0621	1.7448		2.5235	3.0672	4.5453
H18	5.2437	4.2282	2.8009	2.1765	1.0935	2.1043	2.5649	3.0806	6.2179	5.1776	5.4665	4.7509	4.4183	2.5791	3.1151	3.0672	2.5235		1.7421	3.4348
H19	5.2437	4.2282	2.8009	2.1765	1.0935	2.1043	2.5649	3.0807	6.2179	5.4665	5.1776	4.4183	4.7509	3.1151	2.5791	2.5235	3.0672	1.7421		3.4348
H20	8.2239	6.9327	5.6829	4.3856	3.1714	1.8577	0.9509	2.2564	9.0927	8.3909	8.3909	7.0400	7.0401	5.8566	5.8566	4.5453	4.5453	3.4348	3.4348

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	113.267	C1	C2	H12	109.396
C1	C2	H13	109.396	C2	C1	H9	111.188
C2	C1	H10	111.221	C2	C1	H11	111.221
C2	C3	C4	113.161	C2	C3	H14	109.210
C2	C3	H15	109.210	C3	C2	H12	109.208
C3	C2	H13	109.208	C3	C4	C5	112.593
C3	C4	H16	109.922	C3	C4	H17	109.922
C4	C3	H14	109.465	C4	C3	H15	109.465
C4	C5	C6	113.548	C4	C5	H18	111.508
C4	C5	H19	111.509	C5	C4	H16	109.112
C5	C4	H17	109.112	C5	C6	O7	111.793
C5	C6	O8	126.004	C6	C5	H18	107.104
C6	C5	H19	107.105	C6	O7	H20	107.796
O7	C6	O8	122.203	H9	C1	H10	107.700
H9	C1	H11	107.700	H10	C1	H11	107.634
H12	C2	H13	106.116	H14	C3	H15	106.085
H16	C4	H17	105.958	H18	C5	H19	105.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.085
3	C	-0.069
4	C	-0.043
5	C	-0.070
6	C	0.373
7	O	-0.281
8	O	-0.359
9	H	0.031
10	H	0.027
11	H	0.027
12	H	0.026
13	H	0.026
14	H	0.022
15	H	0.022
16	H	0.040
17	H	0.040
18	H	0.063
19	H	0.063
20	H	0.169

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.299	-1.551	0.000	1.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.600	3.230	0.008
y	3.230	-55.750	0.001
z	0.008	0.001	-48.962

Traceless
	x	y	z
x	5.756	3.230	0.008
y	3.230	-7.969	0.001
z	0.008	0.001	2.213

Polar
3z²-r²	4.426
x²-y²	9.150
xy	3.230
xz	0.008
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	508.606
(<r²>)^1/2	22.552

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

using model chemistry: ROHF/cc-pVDZ

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: ROHF/cc-pVDZ

States and conformations

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