CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-386.216384
Energy at 298.15K	-386.230096
HF Energy	-386.216384
Nuclear repulsion energy	369.677451

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3630	51.90
2	A	3131	3001	35.66
3	A	3124	2994	63.84
4	A	3115	2985	30.36
5	A	3091	2962	1.49
6	A	3081	2953	19.34
7	A	3065	2938	36.72
8	A	3056	2929	4.74
9	A	3055	2927	3.35
10	A	3047	2921	37.71
11	A	3040	2913	29.03
12	A	3023	2897	13.53
13	A	1861	1783	250.75
14	A	1518	1455	5.99
15	A	1508	1445	3.11
16	A	1508	1445	6.98
17	A	1497	1434	0.45
18	A	1493	1431	0.85
19	A	1465	1404	15.54
20	A	1438	1378	69.31
21	A	1421	1362	4.48
22	A	1413	1355	9.43
23	A	1369	1312	30.19
24	A	1338	1283	0.67
25	A	1330	1274	0.10
26	A	1314	1259	0.26
27	A	1294	1240	0.07
28	A	1260	1208	19.74
29	A	1226	1175	0.01
30	A	1175	1126	205.28
31	A	1134	1087	1.42
32	A	1132	1085	46.23
33	A	1082	1037	4.20
34	A	1075	1030	4.02
35	A	1032	989	10.95
36	A	976	935	0.42
37	A	925	886	7.37
38	A	880	843	3.15
39	A	856	821	7.63
40	A	765	734	4.33
41	A	732	701	13.31
42	A	675	647	89.85
43	A	636	610	30.20
44	A	522	501	21.75
45	A	508	486	22.97
46	A	403	386	1.11
47	A	306	293	1.68
48	A	247	237	0.01
49	A	224	214	2.15
50	A	139	134	0.02
51	A	118	113	0.16
52	A	97	93	0.97
53	A	60	57	0.03
54	A	37	35	0.29

Unscaled Zero Point Vibrational Energy (zpe) 38799.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 37185.5 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**

A	B	C
0.24712	0.02163	0.02026

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.069	-0.215	0.000
C2	2.732	0.521	-0.000
C3	1.526	-0.419	0.000
C4	0.188	0.318	-0.000
C5	-1.005	-0.630	0.000
C6	-2.333	0.084	-0.000
O7	-3.366	-0.789	0.000
O8	-2.499	1.283	-0.000
H9	4.911	0.484	-0.000
H10	4.170	-0.856	0.884
H11	4.170	-0.856	-0.883
H12	2.675	1.180	-0.877
H13	2.675	1.181	0.876
H14	1.582	-1.079	0.877
H15	1.582	-1.080	-0.877
H16	0.123	0.977	-0.874
H17	0.123	0.978	0.874
H18	-0.987	-1.296	0.872
H19	-0.987	-1.296	-0.872
H20	-4.171	-0.247	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		1.5264	2.5508	3.9175	5.0909	6.4093	7.4571	6.7371	1.0946	1.0958	1.0958	2.1584	2.1584	2.7748	2.7748	4.2142	4.2142	5.2435	5.2435	8.2396
C2	1.5264		1.5288	2.5521	3.9103	5.0842	6.2373	5.2866	2.1794	2.1779	2.1779	1.0983	1.0983	2.1572	2.1572	2.7894	2.7894	4.2304	4.2305	6.9453
C3	2.5508	1.5288		1.5279	2.5401	3.8923	4.9064	4.3706	3.5031	2.8211	2.8211	2.1556	2.1555	1.0997	1.0997	2.1641	2.1641	2.8015	2.8016	5.6995
C4	3.9175	2.5521	1.5279		1.5239	2.5322	3.7226	2.8552	4.7260	4.2441	4.2441	2.7746	2.7746	2.1605	2.1605	1.0964	1.0964	2.1791	2.1792	4.3952
C5	5.0909	3.9103	2.5401	1.5239		1.5080	2.3664	2.4270	6.0200	5.2544	5.2544	4.1941	4.1941	2.7688	2.7688	2.1489	2.1489	1.0978	1.0978	3.1886
C6	6.4093	5.0842	3.8923	2.5322	1.5080		1.3526	1.2100	7.2555	6.6297	6.6297	5.2017	5.2017	4.1781	4.1781	2.7556	2.7555	2.1161	2.1161	1.8669
O7	7.4571	6.2373	4.9064	3.7226	2.3664	1.3526		2.2459	8.3745	7.5876	7.5876	6.4146	6.4146	5.0339	5.0339	4.0069	4.0069	2.5838	2.5838	0.9701
O8	6.7371	5.2866	4.3706	2.8552	2.4270	1.2100	2.2459		7.4535	7.0590	7.0591	5.2496	5.2495	4.7969	4.7970	2.7807	2.7805	3.1141	3.1142	2.2658
H9	1.0946	2.1794	3.5031	4.7260	6.0200	7.2555	8.3745	7.4535		1.7677	1.7677	2.5004	2.5004	3.7808	3.7808	4.8925	4.8925	6.2226	6.2226	9.1111
H10	1.0958	2.1779	2.8211	4.2441	5.2544	6.6297	7.5876	7.0590	1.7677		1.7670	3.0784	2.5257	2.5970	3.1376	4.7777	4.4428	5.1757	5.4654	8.4089
H11	1.0958	2.1779	2.8211	4.2441	5.2544	6.6297	7.5876	7.0591	1.7677	1.7670		2.5257	3.0784	3.1376	2.5970	4.4428	4.7777	5.4653	5.1757	8.4090
H12	2.1584	1.0983	2.1556	2.7746	4.1941	5.2017	6.4146	5.2496	2.5004	3.0784	2.5257		1.7530	3.0624	2.5105	2.5608	3.1018	4.7547	4.4215	7.0480
H13	2.1584	1.0983	2.1555	2.7746	4.1941	5.2017	6.4146	5.2495	2.5004	2.5257	3.0784	1.7530		2.5105	3.0624	3.1018	2.5608	4.4215	4.7547	7.0480
H14	2.7748	2.1572	1.0997	2.1605	2.7688	4.1781	5.0339	4.7969	3.7808	2.5970	3.1376	3.0624	2.5105		1.7545	3.0705	2.5222	2.5787	3.1161	5.8786
H15	2.7748	2.1572	1.0997	2.1605	2.7688	4.1781	5.0339	4.7970	3.7808	3.1376	2.5970	2.5105	3.0624	1.7545		2.5222	3.0705	3.1161	2.5787	5.8787
H16	4.2142	2.7894	2.1641	1.0964	2.1489	2.7556	4.0069	2.7807	4.8925	4.7777	4.4428	2.5608	3.1018	3.0705	2.5222		1.7475	3.0740	2.5301	4.5492
H17	4.2142	2.7894	2.1641	1.0964	2.1489	2.7555	4.0069	2.7805	4.8925	4.4428	4.7777	3.1018	2.5608	2.5222	3.0705	1.7475		2.5301	3.0740	4.5491
H18	5.2435	4.2304	2.8015	2.1791	1.0978	2.1161	2.5838	3.1141	6.2226	5.1757	5.4653	4.7547	4.4215	2.5787	3.1161	3.0740	2.5301		1.7442	3.4633
H19	5.2435	4.2305	2.8016	2.1792	1.0978	2.1161	2.5838	3.1142	6.2226	5.4654	5.1757	4.4215	4.7547	3.1161	2.5787	2.5301	3.0740	1.7442		3.4633
H20	8.2396	6.9453	5.6995	4.3952	3.1886	1.8669	0.9701	2.2658	9.1111	8.4089	8.4090	7.0480	7.0480	5.8786	5.8787	4.5492	4.5491	3.4633	3.4633

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	113.208	C1	C2	H12	109.563
C1	C2	H13	109.563	C2	C1	H9	111.450
C2	C1	H10	111.251	C2	C1	H11	111.251
C2	C3	C4	113.214	C2	C3	H14	109.225
C2	C3	H15	109.225	C3	C2	H12	109.175
C3	C2	H13	109.175	C3	C4	C5	112.684
C3	C4	H16	110.014	C3	C4	H17	110.014
C4	C3	H14	109.541	C4	C3	H15	109.541
C4	C5	C6	113.275	C4	C5	H18	111.411
C4	C5	H19	111.412	C5	C4	H16	109.102
C5	C4	H17	109.102	C5	C6	O7	111.519
C5	C6	O8	126.144	C6	C5	H18	107.558
C6	C5	H19	107.559	C6	O7	H20	105.806
O7	C6	O8	122.337	H9	C1	H10	107.614
H9	C1	H11	107.614	H10	C1	H11	107.462
H12	C2	H13	105.894	H14	C3	H15	105.829
H16	C4	H17	105.678	H18	C5	H19	105.198

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.390
2	C	-0.237
3	C	-0.230
4	C	-0.228
5	C	-0.326
6	C	0.578
7	O	-0.500
8	O	-0.470
9	H	0.128
10	H	0.127
11	H	0.127
12	H	0.124
13	H	0.124
14	H	0.117
15	H	0.117
16	H	0.140
17	H	0.140
18	H	0.163
19	H	0.163
20	H	0.334

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

	x	y	z	Total
	0.220	-1.399	0.000	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.785	2.740	-0.000
y	2.740	-54.096	0.001
z	-0.000	0.001	-48.286

Traceless
	x	y	z
x	6.406	2.740	-0.000
y	2.740	-7.560	0.001
z	-0.000	0.001	1.154

Polar
3z²-r²	2.309
x²-y²	9.311
xy	2.740
xz	-0.000
yz	0.001

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

	x	y	z
x	12.907	0.045	0.000
y	0.045	9.953	-0.000
z	0.000	-0.000	8.252

<r²> (average value of r²) Å²

<r²>	509.855
(<r²>)^1/2	22.580

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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