CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-386.223626
Energy at 298.15K	-386.237386
HF Energy	-386.223626
Nuclear repulsion energy	369.477295

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3604	59.55
2	A	3123	3013	32.42
3	A	3115	3006	54.82
4	A	3103	2994	33.31
5	A	3080	2973	2.52
6	A	3070	2962	19.62
7	A	3053	2946	36.77
8	A	3045	2938	2.87
9	A	3044	2937	4.77
10	A	3035	2929	33.00
11	A	3028	2922	36.26
12	A	3012	2906	16.58
13	A	1852	1787	260.43
14	A	1482	1430	6.70
15	A	1473	1421	4.59
16	A	1468	1417	7.04
17	A	1461	1410	0.60
18	A	1459	1408	1.30
19	A	1433	1383	17.47
20	A	1427	1378	73.10
21	A	1403	1354	4.25
22	A	1393	1345	7.43
23	A	1355	1307	23.82
24	A	1323	1276	0.56
25	A	1314	1268	0.04
26	A	1300	1254	1.71
27	A	1278	1234	0.08
28	A	1247	1204	24.40
29	A	1210	1168	0.01
30	A	1171	1130	187.06
31	A	1128	1088	51.50
32	A	1121	1082	1.31
33	A	1088	1050	7.83
34	A	1079	1041	1.21
35	A	1036	1000	8.67
36	A	966	932	0.33
37	A	923	891	6.49
38	A	881	851	2.68
39	A	851	821	7.18
40	A	764	738	3.33
41	A	735	710	11.44
42	A	671	648	77.25
43	A	636	614	30.06
44	A	527	509	21.94
45	A	508	490	20.96
46	A	402	388	0.98
47	A	307	296	1.55
48	A	251	242	0.00
49	A	223	216	2.12
50	A	142	137	0.02
51	A	122	118	0.18
52	A	96	93	0.98
53	A	61	59	0.01
54	A	39	38	0.31

Unscaled Zero Point Vibrational Energy (zpe) 38524.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37176.3 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 B3PW91/cc-pVDZ

A	B	C
0.24703	0.02163	0.02026

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.069	-0.213	0.000
C2	2.732	0.519	-0.000
C3	1.526	-0.418	0.000
C4	0.188	0.315	-0.000
C5	-1.006	-0.629	0.000
C6	-2.334	0.085	0.000
O7	-3.366	-0.788	-0.000
O8	-2.499	1.282	-0.000
H9	4.916	0.491	-0.000
H10	4.174	-0.858	0.889
H11	4.174	-0.858	-0.888
H12	2.673	1.184	-0.881
H13	2.673	1.184	0.881
H14	1.583	-1.084	0.882
H15	1.583	-1.085	-0.881
H16	0.122	0.980	-0.878
H17	0.122	0.980	0.878
H18	-0.992	-1.301	0.876
H19	-0.992	-1.301	-0.876
H20	-4.170	-0.239	-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		1.5248	2.5509	3.9167	5.0922	6.4095	7.4577	6.7357	1.1012	1.1028	1.1028	2.1624	2.1624	2.7782	2.7782	4.2159	4.2159	5.2503	5.2503	8.2391
C2	1.5248		1.5272	2.5519	3.9103	5.0839	6.2368	5.2857	2.1843	2.1830	2.1830	1.1051	1.1051	2.1611	2.1611	2.7917	2.7917	4.2365	4.2365	6.9433
C3	2.5509	1.5272		1.5261	2.5414	3.8927	4.9069	4.3695	3.5092	2.8265	2.8265	2.1587	2.1587	1.1064	1.1064	2.1676	2.1676	2.8087	2.8087	5.6993
C4	3.9167	2.5519	1.5261		1.5220	2.5321	3.7218	2.8555	4.7310	4.2484	4.2484	2.7764	2.7764	2.1635	2.1635	1.1032	1.1032	2.1843	2.1843	4.3931
C5	5.0922	3.9103	2.5414	1.5220		1.5068	2.3656	2.4244	6.0269	5.2603	5.2603	4.1954	4.1954	2.7727	2.7727	2.1518	2.1518	1.1043	1.1043	3.1878
C6	6.4095	5.0839	3.8927	2.5321	1.5068		1.3523	1.2087	7.2607	6.6347	6.6347	5.2014	5.2014	4.1811	4.1811	2.7570	2.7570	2.1182	2.1182	1.8647
O7	7.4577	6.2368	4.9069	3.7218	2.3656	1.3523		2.2447	8.3805	7.5925	7.5924	6.4145	6.4146	5.0359	5.0358	4.0080	4.0081	2.5823	2.5822	0.9734
O8	6.7357	5.2857	4.3695	2.8555	2.4244	1.2087	2.2447		7.4565	7.0630	7.0631	5.2474	5.2474	4.7995	4.7995	2.7801	2.7801	3.1159	3.1159	2.2597
H9	1.1012	2.1843	3.5092	4.7310	6.0269	7.2607	8.3805	7.4565		1.7777	1.7777	2.5070	2.5070	3.7906	3.7906	4.8981	4.8981	6.2355	6.2355	9.1151
H10	1.1028	2.1830	2.8265	4.2484	5.2603	6.6347	7.5925	7.0630	1.7777		1.7767	3.0905	2.5340	2.6007	3.1458	4.7867	4.4490	5.1845	5.4765	8.4136
H11	1.1028	2.1830	2.8265	4.2484	5.2603	6.6347	7.5924	7.0631	1.7777	1.7767		2.5340	3.0905	3.1458	2.6007	4.4490	4.7867	5.4765	5.1846	8.4135
H12	2.1624	1.1051	2.1587	2.7764	4.1954	5.2014	6.4145	5.2474	2.5070	3.0905	2.5340		1.7617	3.0730	2.5173	2.5597	3.1056	4.7642	4.4286	7.0451
H13	2.1624	1.1051	2.1587	2.7764	4.1954	5.2014	6.4146	5.2474	2.5070	2.5340	3.0905	1.7617		2.5173	3.0730	3.1056	2.5597	4.4285	4.7643	7.0451
H14	2.7782	2.1611	1.1064	2.1635	2.7727	4.1811	5.0359	4.7995	3.7906	2.6007	3.1458	3.0730	2.5173		1.7632	3.0808	2.5290	2.5839	3.1249	5.8811
H15	2.7782	2.1611	1.1064	2.1635	2.7727	4.1811	5.0358	4.7995	3.7906	3.1458	2.6007	2.5173	3.0730	1.7632		2.5290	3.0808	3.1249	2.5839	5.8810
H16	4.2159	2.7917	2.1676	1.1032	2.1518	2.7570	4.0080	2.7801	4.8981	4.7867	4.4490	2.5597	3.1056	3.0808	2.5290		1.7556	3.0852	2.5383	4.5470
H17	4.2159	2.7917	2.1676	1.1032	2.1518	2.7570	4.0081	2.7801	4.8981	4.4490	4.7867	3.1056	2.5597	2.5290	3.0808	1.7556		2.5383	3.0852	4.5471
H18	5.2503	4.2365	2.8087	2.1843	1.1043	2.1182	2.5823	3.1159	6.2355	5.1845	5.4765	4.7642	4.4285	2.5839	3.1249	3.0852	2.5383		1.7518	3.4635
H19	5.2503	4.2365	2.8087	2.1843	1.1043	2.1182	2.5822	3.1159	6.2355	5.4765	5.1846	4.4286	4.7643	3.1249	2.5839	2.5383	3.0852	1.7518		3.4633
H20	8.2391	6.9433	5.6993	4.3931	3.1878	1.8647	0.9734	2.2597	9.1151	8.4136	8.4135	7.0451	7.0451	5.8811	5.8810	4.5470	4.5471	3.4635	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	113.399	C1	C2	H12	109.589
C1	C2	H13	109.589	C2	C1	H9	111.544
C2	C1	H10	111.350	C2	C1	H11	111.350
C2	C3	C4	113.392	C2	C3	H14	109.245
C2	C3	H15	109.245	C3	C2	H12	109.133
C3	C2	H13	109.133	C3	C4	C5	112.972
C3	C4	H16	110.013	C3	C4	H17	110.013
C4	C3	H14	109.506	C4	C3	H15	109.506
C4	C5	C6	113.440	C4	C5	H18	111.555
C4	C5	H19	111.556	C5	C4	H16	109.060
C5	C4	H17	109.060	C5	C6	O7	111.553
C5	C6	O8	126.100	C6	C5	H18	107.427
C6	C5	H19	107.428	C6	O7	H20	105.442
O7	C6	O8	122.347	H9	C1	H10	107.525
H9	C1	H11	107.524	H10	C1	H11	107.330
H12	C2	H13	105.709	H14	C3	H15	105.655
H16	C4	H17	105.439	H18	C5	H19	104.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.098
3	C	-0.073
4	C	-0.058
5	C	-0.073
6	C	0.178
7	O	-0.187
8	O	-0.252
9	H	0.039
10	H	0.040
11	H	0.040
12	H	0.035
13	H	0.035
14	H	0.029
15	H	0.029
16	H	0.045
17	H	0.045
18	H	0.068
19	H	0.068
20	H	0.157

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

	x	y	z	Total
	0.184	-1.380	0.000	1.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.284	2.796	-0.000
y	2.796	-54.272	0.001
z	-0.000	0.001	-48.547

Traceless
	x	y	z
x	6.126	2.796	-0.000
y	2.796	-7.357	0.001
z	-0.000	0.001	1.231

Polar
3z²-r²	2.463
x²-y²	8.989
xy	2.796
xz	-0.000
yz	0.001

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

	x	y	z
x	13.490	0.033	0.000
y	0.033	10.296	-0.000
z	0.000	-0.000	8.508

<r²> (average value of r²) Å²

<r²>	510.257
(<r²>)^1/2	22.589

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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