CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVDZ

	hartrees
Energy at 0K	-384.007068
Energy at 298.15K	-384.021259
HF Energy	-384.007068
Nuclear repulsion energy	371.082059

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4113	4113	118.86
2	A	3239	3239	97.36
3	A	3228	3228	62.78
4	A	3224	3224	67.04
5	A	3213	3213	0.01
6	A	3189	3189	16.68
7	A	3189	3189	49.64
8	A	3184	3184	1.57
9	A	3164	3164	5.78
10	A	3160	3160	16.27
11	A	3155	3155	68.96
12	A	3141	3141	18.74
13	A	1980	1980	384.15
14	A	1612	1612	7.44
15	A	1601	1601	5.09
16	A	1594	1594	6.15
17	A	1590	1590	0.64
18	A	1588	1588	0.50
19	A	1569	1569	28.55
20	A	1560	1560	39.52
21	A	1532	1532	9.75
22	A	1517	1517	11.51
23	A	1469	1469	35.30
24	A	1431	1431	0.90
25	A	1426	1426	0.03
26	A	1416	1416	0.80
27	A	1388	1388	0.09
28	A	1361	1361	31.02
29	A	1319	1319	0.27
30	A	1272	1272	279.11
31	A	1229	1229	2.24
32	A	1211	1211	28.30
33	A	1136	1136	2.56
34	A	1128	1128	4.29
35	A	1086	1086	5.21
36	A	1042	1042	1.03
37	A	981	981	1.88
38	A	932	932	0.52
39	A	915	915	6.81
40	A	816	816	4.62
41	A	773	773	6.65
42	A	690	690	39.32
43	A	687	687	96.35
44	A	561	561	32.02
45	A	544	544	21.08
46	A	432	432	1.69
47	A	324	324	1.64
48	A	263	263	0.00
49	A	240	240	2.66
50	A	146	146	0.05
51	A	120	120	0.12
52	A	104	104	1.17
53	A	63	63	0.17
54	A	41	41	0.57

Unscaled Zero Point Vibrational Energy (zpe) 40943.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40943.2 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 ROHF/aug-cc-pVDZ

A	B	C
0.25211	0.02164	0.02030

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

Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.069	-0.223	0.000
C2	2.734	0.520	-0.000
C3	1.524	-0.415	0.000
C4	0.190	0.332	-0.000
C5	-1.004	-0.616	0.000
C6	-2.337	0.084	-0.000
O7	-3.353	-0.783	0.000
O8	-2.514	1.260	-0.000
H9	4.907	0.476	-0.000
H10	4.166	-0.859	0.882
H11	4.166	-0.859	-0.882
H12	2.683	1.173	-0.875
H13	2.683	1.174	0.875
H14	1.576	-1.069	0.876
H15	1.576	-1.069	-0.875
H16	0.130	0.984	-0.873
H17	0.130	0.984	0.872
H18	-0.989	-1.274	0.871
H19	-0.989	-1.274	-0.871
H20	-4.164	-0.293	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		1.5277	2.5519	3.9182	5.0881	6.4136	7.4428	6.7475	1.0907	1.0919	1.0919	2.1527	2.1527	2.7747	2.7747	4.2105	4.2105	5.2394	5.2395	8.2330
C2	1.5277		1.5289	2.5507	3.9069	5.0900	6.2247	5.2996	2.1731	2.1749	2.1749	1.0929	1.0929	2.1527	2.1527	2.7847	2.7847	4.2240	4.2240	6.9455
C3	2.5519	1.5289		1.5289	2.5362	3.8937	4.8909	4.3714	3.4976	2.8201	2.8201	2.1520	2.1520	1.0942	1.0942	2.1586	2.1586	2.7957	2.7957	5.6893
C4	3.9182	2.5507	1.5289		1.5251	2.5397	3.7145	2.8587	4.7185	4.2429	4.2429	2.7728	2.7728	2.1563	2.1563	1.0905	1.0905	2.1750	2.1750	4.3987
C5	5.0881	3.9069	2.5362	1.5251		1.5063	2.3547	2.4083	6.0106	5.2500	5.2500	4.1910	4.1910	2.7615	2.7615	2.1467	2.1467	1.0915	1.0915	3.1763
C6	6.4136	5.0900	3.8937	2.5397	1.5063		1.3356	1.1887	7.2545	6.6302	6.6302	5.2114	5.2114	4.1724	4.1724	2.7677	2.7676	2.1025	2.1025	1.8650
O7	7.4428	6.2247	4.8909	3.7145	2.3547	1.3356		2.2088	8.3548	7.5705	7.5705	6.4053	6.4053	5.0137	5.0137	4.0020	4.0020	2.5660	2.5660	0.9477
O8	6.7475	5.2996	4.3714	2.8587	2.4083	1.1887	2.2088		7.4616	7.0628	7.0629	5.2709	5.2708	4.7868	4.7869	2.7980	2.7979	3.0826	3.0827	2.2660
H9	1.0907	2.1731	3.4976	4.7185	6.0106	7.2545	8.3548	7.4616		1.7631	1.7631	2.4890	2.4890	3.7747	3.7747	4.8817	4.8817	6.2117	6.2117	9.1029
H10	1.0919	2.1749	2.8201	4.2429	5.2500	6.6302	7.5705	7.0628	1.7631		1.7640	3.0684	2.5156	2.5986	3.1372	4.7705	4.4363	5.1720	5.4610	8.3952
H11	1.0919	2.1749	2.8201	4.2429	5.2500	6.6302	7.5705	7.0629	1.7631	1.7640		2.5156	3.0684	3.1372	2.5986	4.4363	4.7705	5.4610	5.1720	8.3952
H12	2.1527	1.0929	2.1520	2.7728	4.1910	5.2114	6.4053	5.2709	2.4890	3.0684	2.5156		1.7496	3.0527	2.5011	2.5599	3.0993	4.7463	4.4136	7.0568
H13	2.1527	1.0929	2.1520	2.7728	4.1910	5.2114	6.4053	5.2708	2.4890	2.5156	3.0684	1.7496		2.5011	3.0527	3.0993	2.5599	4.4135	4.7463	7.0568
H14	2.7747	2.1527	1.0942	2.1563	2.7615	4.1724	5.0137	4.7868	3.7747	2.5986	3.1372	3.0527	2.5011		1.7511	3.0591	2.5106	2.5734	3.1101	5.8575
H15	2.7747	2.1527	1.0942	2.1563	2.7615	4.1724	5.0137	4.7869	3.7747	3.1372	2.5986	2.5011	3.0527	1.7511		2.5106	3.0591	3.1101	2.5734	5.8575
H16	4.2105	2.7847	2.1586	1.0905	2.1467	2.7677	4.0020	2.7980	4.8817	4.7705	4.4363	2.5599	3.0993	3.0591	2.5106		1.7447	3.0645	2.5203	4.5642
H17	4.2105	2.7847	2.1586	1.0905	2.1467	2.7676	4.0020	2.7979	4.8817	4.4363	4.7705	3.0993	2.5599	2.5106	3.0591	1.7447		2.5203	3.0645	4.5641
H18	5.2394	4.2240	2.7957	2.1750	1.0915	2.1025	2.5660	3.0826	6.2117	5.1720	5.4610	4.7463	4.4135	2.5734	3.1101	3.0645	2.5203		1.7421	3.4346
H19	5.2395	4.2240	2.7957	2.1750	1.0915	2.1025	2.5660	3.0827	6.2117	5.4610	5.1720	4.4136	4.7463	3.1101	2.5734	2.5203	3.0645	1.7421		3.4346
H20	8.2330	6.9455	5.6893	4.3987	3.1763	1.8650	0.9477	2.2660	9.1029	8.3952	8.3952	7.0568	7.0568	5.8575	5.8575	4.5642	4.5641	3.4346	3.4346

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	113.206	C1	C2	H12	109.336
C1	C2	H13	109.336	C2	C1	H9	111.083
C2	C1	H10	111.157	C2	C1	H11	111.157
C2	C3	C4	113.055	C2	C3	H14	109.175
C2	C3	H15	109.175	C3	C2	H12	109.195
C3	C2	H13	109.195	C3	C4	C5	112.294
C3	C4	H16	109.865	C3	C4	H17	109.865
C4	C3	H14	109.461	C4	C3	H15	109.462
C4	C5	C6	113.818	C4	C5	H18	111.371
C4	C5	H19	111.371	C5	C4	H16	109.189
C5	C4	H17	109.189	C5	C6	O7	111.762
C5	C6	O8	126.253	C6	C5	H18	106.976
C6	C5	H19	106.976	C6	O7	H20	108.333
O7	C6	O8	121.986	H9	C1	H10	107.763
H9	C1	H11	107.763	H10	C1	H11	107.756
H12	C2	H13	106.342	H14	C3	H15	106.286
H16	C4	H17	106.253	H18	C5	H19	105.879

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.551
2	C	0.458
3	C	0.246
4	C	0.350
5	C	0.166
6	C	1.022
7	O	-0.709
8	O	-0.709
9	H	-0.074
10	H	-0.094
11	H	-0.094
12	H	-0.178
13	H	-0.178
14	H	-0.225
15	H	-0.225
16	H	-0.218
17	H	-0.218
18	H	-0.044
19	H	-0.044
20	H	0.215

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

	x	y	z	Total
	0.527	-1.660	0.000	1.742
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.620	3.730	0.008
y	3.730	-56.335	0.001
z	0.008	0.001	-49.258

Traceless
	x	y	z
x	5.177	3.730	0.008
y	3.730	-7.896	0.001
z	0.008	0.001	2.720

Polar
3z²-r²	5.439
x²-y²	8.715
xy	3.730
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>	510.235
(<r²>)^1/2	22.588

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

using model chemistry: ROHF/aug-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/aug-cc-pVDZ

States and conformations

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