CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-386.232328
Energy at 298.15K	-386.246021
HF Energy	-386.232328
Nuclear repulsion energy	370.084771

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3635	53.35
2	A	3121	3001	33.16
3	A	3114	2994	59.05
4	A	3104	2985	28.23
5	A	3080	2961	2.19
6	A	3070	2952	15.97
7	A	3056	2938	36.47
8	A	3045	2927	3.12
9	A	3044	2927	4.11
10	A	3038	2921	36.06
11	A	3031	2914	27.07
12	A	3013	2897	12.07
13	A	1854	1782	241.76
14	A	1505	1447	5.56
15	A	1494	1436	2.66
16	A	1493	1435	6.22
17	A	1481	1424	0.58
18	A	1477	1420	0.87
19	A	1449	1393	15.28
20	A	1423	1368	64.27
21	A	1404	1350	5.32
22	A	1401	1347	3.80
23	A	1361	1309	25.42
24	A	1331	1279	0.60
25	A	1321	1270	0.10
26	A	1309	1258	0.73
27	A	1287	1237	0.09
28	A	1254	1206	15.79
29	A	1221	1174	0.02
30	A	1167	1121	188.26
31	A	1129	1085	1.44
32	A	1125	1082	59.59
33	A	1081	1039	5.48
34	A	1072	1030	3.24
35	A	1029	989	9.74
36	A	969	932	0.39
37	A	920	885	6.72
38	A	876	842	3.26
39	A	851	818	6.85
40	A	761	731	3.96
41	A	727	699	12.08
42	A	670	644	74.39
43	A	635	610	29.31
44	A	525	505	20.94
45	A	505	485	20.57
46	A	399	384	1.07
47	A	305	293	1.50
48	A	244	235	0.01
49	A	221	213	2.05
50	A	139	133	0.01
51	A	119	114	0.13
52	A	95	92	0.98
53	A	59	57	0.03
54	A	36	35	0.35

Unscaled Zero Point Vibrational Energy (zpe) 38609.6 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 37119.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.24794	0.02167	0.02030

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.066	-0.215	0.000
C2	2.729	0.521	-0.000
C3	1.525	-0.419	0.000
C4	0.188	0.318	-0.000
C5	-1.005	-0.629	0.000
C6	-2.333	0.086	-0.000
O7	-3.363	-0.787	0.000
O8	-2.496	1.279	-0.000
H9	4.908	0.484	-0.000
H10	4.166	-0.856	0.884
H11	4.166	-0.856	-0.883
H12	2.672	1.181	-0.876
H13	2.672	1.181	0.876
H14	1.581	-1.080	0.877
H15	1.581	-1.080	-0.876
H16	0.122	0.977	-0.873
H17	0.122	0.978	0.873
H18	-0.988	-1.296	0.871
H19	-0.987	-1.297	-0.871
H20	-4.165	-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		1.5260	2.5490	3.9148	5.0879	6.4055	7.4509	6.7294	1.0944	1.0958	1.0958	2.1583	2.1583	2.7735	2.7735	4.2117	4.2117	5.2407	5.2407	8.2313
C2	1.5260		1.5279	2.5499	3.9078	5.0807	6.2314	5.2796	2.1789	2.1773	2.1773	1.0980	1.0980	2.1569	2.1569	2.7873	2.7873	4.2284	4.2284	6.9374
C3	2.5490	1.5279		1.5270	2.5389	3.8905	4.9020	4.3643	3.5013	2.8188	2.8188	2.1547	2.1546	1.0995	1.0995	2.1634	2.1634	2.8004	2.8005	5.6931
C4	3.9148	2.5499	1.5270		1.5232	2.5308	3.7186	2.8500	4.7233	4.2409	4.2409	2.7724	2.7724	2.1596	2.1596	1.0962	1.0962	2.1788	2.1788	4.3894
C5	5.0879	3.9078	2.5389	1.5232		1.5080	2.3632	2.4214	6.0170	5.2508	5.2508	4.1915	4.1915	2.7673	2.7673	2.1483	2.1483	1.0976	1.0976	3.1835
C6	6.4055	5.0807	3.8905	2.5308	1.5080		1.3505	1.2039	7.2515	6.6255	6.6255	5.1977	5.1976	4.1764	4.1764	2.7536	2.7536	2.1167	2.1167	1.8627
O7	7.4509	6.2314	4.9020	3.7186	2.3632	1.3505		2.2404	8.3682	7.5810	7.5810	6.4083	6.4083	5.0295	5.0295	4.0027	4.0027	2.5813	2.5813	0.9674
O8	6.7294	5.2796	4.3643	2.8500	2.4214	1.2039	2.2404		7.4462	7.0507	7.0507	5.2427	5.2426	4.7904	4.7905	2.7759	2.7757	3.1091	3.1093	2.2614
H9	1.0944	2.1789	3.5013	4.7233	6.0170	7.2515	8.3682	7.4462		1.7679	1.7679	2.5003	2.5003	3.7795	3.7795	4.8900	4.8900	6.2198	6.2198	9.1028
H10	1.0958	2.1773	2.8188	4.2409	5.2508	6.6255	7.5810	7.0507	1.7679		1.7668	3.0780	2.5256	2.5949	3.1355	4.7749	4.4400	5.1722	5.4617	8.4002
H11	1.0958	2.1773	2.8188	4.2409	5.2508	6.6255	7.5810	7.0507	1.7679	1.7668		2.5256	3.0780	3.1355	2.5949	4.4400	4.7749	5.4617	5.1722	8.4002
H12	2.1583	1.0980	2.1547	2.7724	4.1915	5.1977	6.4083	5.2427	2.5003	3.0780	2.5256		1.7522	3.0619	2.5105	2.5584	3.0993	4.7524	4.4196	7.0399
H13	2.1583	1.0980	2.1546	2.7724	4.1915	5.1976	6.4083	5.2426	2.5003	2.5256	3.0780	1.7522		2.5105	3.0619	3.0993	2.5584	4.4195	4.7524	7.0398
H14	2.7735	2.1569	1.0995	2.1596	2.7673	4.1764	5.0295	4.7904	3.7795	2.5949	3.1355	3.0619	2.5105		1.7533	3.0697	2.5221	2.5773	3.1141	5.8721
H15	2.7735	2.1569	1.0995	2.1596	2.7673	4.1764	5.0295	4.7905	3.7795	3.1355	2.5949	2.5105	3.0619	1.7533		2.5221	3.0697	3.1141	2.5773	5.8722
H16	4.2117	2.7873	2.1634	1.0962	2.1483	2.7536	4.0027	2.7759	4.8900	4.7749	4.4400	2.5584	3.0993	3.0697	2.5221		1.7464	3.0734	2.5304	4.5434
H17	4.2117	2.7873	2.1634	1.0962	2.1483	2.7536	4.0027	2.7757	4.8900	4.4400	4.7749	3.0993	2.5584	2.5221	3.0697	1.7464		2.5304	3.0734	4.5433
H18	5.2407	4.2284	2.8004	2.1788	1.0976	2.1167	2.5813	3.1091	6.2198	5.1722	5.4617	4.7524	4.4195	2.5773	3.1141	3.0734	2.5304		1.7425	3.4586
H19	5.2407	4.2284	2.8005	2.1788	1.0976	2.1167	2.5813	3.1093	6.2198	5.4617	5.1722	4.4196	4.7524	3.1141	2.5773	2.5304	3.0734	1.7425		3.4587
H20	8.2313	6.9374	5.6931	4.3894	3.1835	1.8627	0.9674	2.2614	9.1028	8.4002	8.4002	7.0399	7.0398	5.8721	5.8722	4.5434	4.5433	3.4586	3.4587

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	113.164	C1	C2	H12	109.596
C1	C2	H13	109.596	C2	C1	H9	111.449
C2	C1	H10	111.232	C2	C1	H11	111.232
C2	C3	C4	113.175	C2	C3	H14	109.276
C2	C3	H15	109.277	C3	C2	H12	109.183
C3	C2	H13	109.183	C3	C4	C5	112.688
C3	C4	H16	110.038	C3	C4	H17	110.038
C4	C3	H14	109.545	C4	C3	H15	109.545
C4	C5	C6	113.213	C4	C5	H18	111.440
C4	C5	H19	111.441	C5	C4	H16	109.108
C5	C4	H17	109.108	C5	C6	O7	111.412
C5	C6	O8	126.106	C6	C5	H18	107.616
C6	C5	H19	107.616	C6	O7	H20	105.765
O7	C6	O8	122.481	H9	C1	H10	107.642
H9	C1	H11	107.642	H10	C1	H11	107.448
H12	C2	H13	105.857	H14	C3	H15	105.753
H16	C4	H17	105.609	H18	C5	H19	105.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.225
3	C	-0.224
4	C	-0.230
5	C	-0.379
6	C	0.453
7	O	-0.404
8	O	-0.355
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.124
13	H	0.124
14	H	0.118
15	H	0.118
16	H	0.139
17	H	0.139
18	H	0.160
19	H	0.160
20	H	0.314

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

	x	y	z	Total
	0.234	-1.391	0.000	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.111	2.846	-0.000
y	2.846	-53.723	0.001
z	-0.000	0.001	-47.969

Traceless
	x	y	z
x	5.735	2.846	-0.000
y	2.846	-7.182	0.001
z	-0.000	0.001	1.448

Polar
3z²-r²	2.896
x²-y²	8.611
xy	2.846
xz	-0.000
yz	0.001

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

	x	y	z
x	13.449	0.026	0.000
y	0.026	10.135	-0.000
z	0.000	-0.000	8.545

<r²> (average value of r²) Å²

<r²>	508.894
(<r²>)^1/2	22.559

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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