CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-384.085295
Energy at 298.15K	-384.099491
HF Energy	-384.085295
Nuclear repulsion energy	372.018258

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4102	3727	118.40
2	A'	3221	2927	64.12
3	A'	3189	2897	46.47
4	A'	3183	2892	1.76
5	A'	3159	2870	21.49
6	A'	3155	2867	62.55
7	A'	3142	2855	16.36
8	A'	1996	1814	396.76
9	A'	1635	1485	8.22
10	A'	1624	1476	3.38
11	A'	1613	1466	0.59
12	A'	1611	1464	0.57
13	A'	1589	1444	15.44
14	A'	1567	1424	51.06
15	A'	1543	1402	4.30
16	A'	1534	1394	17.60
17	A'	1482	1346	45.52
18	A'	1425	1295	1.54
19	A'	1376	1250	19.44
20	A'	1278	1161	298.29
21	A'	1216	1105	28.92
22	A'	1129	1026	0.76
23	A'	1123	1020	8.75
24	A'	1082	983	5.17
25	A'	981	891	2.23
26	A'	930	845	1.37
27	A'	700	636	39.14
28	A'	547	497	21.13
29	A'	434	395	1.41
30	A'	324	295	1.57
31	A'	242	220	2.47
32	A'	105	95	1.07
33	A"	3234	2938	96.56
34	A"	3218	2924	68.58
35	A"	3208	2915	0.07
36	A"	3184	2893	15.75
37	A"	3161	2872	4.74
38	A"	1617	1469	6.59
39	A"	1444	1312	1.12
40	A"	1440	1309	0.01
41	A"	1401	1273	0.05
42	A"	1333	1211	0.29
43	A"	1242	1129	2.54
44	A"	1053	957	1.36
45	A"	926	841	7.64
46	A"	826	750	5.19
47	A"	785	713	6.58
48	A"	687	624	105.76
49	A"	558	507	39.29
50	A"	261	237	0.00
51	A"	146	133	0.05
52	A"	118	107	0.12
53	A"	62	57	0.22
54	A"	39	36	0.47

Unscaled Zero Point Vibrational Energy (zpe) 41089.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 37333.4 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 HF/TZVP

A	B	C
0.25383	0.02172	0.02038

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.631	1.831	0.000
C2	2.106	1.812	0.000
C3	1.525	0.401	0.000
C4	0.000	0.382	0.000
C5	-0.560	-1.034	0.000
C6	-2.064	-1.091	0.000
O7	-2.515	-2.343	0.000
O8	-2.799	-0.164	0.000
H9	4.009	2.847	0.000
H10	4.030	1.330	0.876
H11	4.030	1.330	-0.876
H12	1.738	2.350	-0.869
H13	1.738	2.350	0.869
H14	1.895	-0.138	0.870
H15	1.895	-0.138	-0.870
H16	-0.375	0.915	-0.867
H17	-0.375	0.915	0.867
H18	-0.219	-1.593	0.866
H19	-0.219	-1.593	-0.866
H20	-3.462	-2.327	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		1.5247	2.5453	3.9092	5.0760	6.4005	7.4294	6.7323	1.0843	1.0854	1.0854	2.1462	2.1462	2.7652	2.7652	4.1994	4.1994	5.2242	5.2242	8.2222
C2	1.5247		1.5259	2.5454	3.8989	5.0806	6.2142	5.2881	2.1669	2.1679	2.1679	1.0868	1.0868	2.1454	2.1454	2.7767	2.7767	4.2125	4.2125	6.9382
C3	2.5453	1.5259		1.5255	2.5307	3.8869	4.8840	4.3614	3.4866	2.8112	2.8112	2.1453	2.1453	1.0882	1.0882	2.1512	2.1512	2.7867	2.7867	5.6850
C4	3.9092	2.5454	1.5255		1.5222	2.5355	3.7083	2.8520	4.7067	4.2314	4.2314	2.7660	2.7660	2.1494	2.1494	1.0845	1.0845	2.1674	2.1674	4.3964
C5	5.0760	3.8989	2.5307	1.5222		1.5055	2.3534	2.4024	5.9948	5.2361	5.2361	4.1816	4.1816	2.7544	2.7544	2.1408	2.1408	1.0856	1.0856	3.1779
C6	6.4005	5.0806	3.8869	2.5355	1.5055		1.3312	1.1828	7.2383	6.6152	6.6152	5.2011	5.2011	4.1643	4.1643	2.7618	2.7618	2.0992	2.0992	1.8668
O7	7.4294	6.2142	4.8840	3.7083	2.3534	1.3312		2.1975	8.3372	7.5561	7.5561	6.3932	6.3932	5.0072	5.0072	3.9935	3.9935	2.5662	2.5662	0.9473
O8	6.7323	5.2881	4.3614	2.8520	2.4024	1.1828	2.1975		7.4448	7.0451	7.0451	5.2597	5.2597	4.7747	4.7747	2.7916	2.7916	3.0741	3.0741	2.2627
H9	1.0843	2.1669	3.4866	4.7067	5.9948	7.2383	8.3372	7.4448		1.7520	1.7520	2.4822	2.4822	3.7601	3.7601	4.8689	4.8689	6.1921	6.1921	9.0887
H10	1.0854	2.1679	2.8112	4.2314	5.2361	6.6152	7.5561	7.0451	1.7520		1.7524	3.0558	2.5083	2.5905	3.1241	4.7550	4.4241	5.1569	5.4431	8.3830
H11	1.0854	2.1679	2.8112	4.2314	5.2361	6.6152	7.5561	7.0451	1.7520	1.7524		2.5083	3.0558	3.1241	2.5905	4.4241	4.7550	5.4431	5.1569	8.3830
H12	2.1462	1.0868	2.1453	2.7660	4.1816	5.2011	6.3932	5.2597	2.4822	3.0558	2.5083		1.7385	3.0401	2.4933	2.5543	3.0883	4.7316	4.4021	7.0485
H13	2.1462	1.0868	2.1453	2.7660	4.1816	5.2011	6.3932	5.2597	2.4822	2.5083	3.0558	1.7385		2.4933	3.0401	3.0883	2.5543	4.4021	4.7316	7.0485
H14	2.7652	2.1454	1.0882	2.1494	2.7544	4.1643	5.0072	4.7747	3.7601	2.5905	3.1241	3.0401	2.4933		1.7402	3.0464	2.5028	2.5664	3.0983	5.8528
H15	2.7652	2.1454	1.0882	2.1494	2.7544	4.1643	5.0072	4.7747	3.7601	3.1241	2.5905	2.4933	3.0401	1.7402		2.5028	3.0464	3.0983	2.5664	5.8528
H16	4.1994	2.7767	2.1512	1.0845	2.1408	2.7618	3.9935	2.7916	4.8689	4.7550	4.4241	2.5543	3.0883	3.0464	2.5028		1.7333	3.0523	2.5130	4.5604
H17	4.1994	2.7767	2.1512	1.0845	2.1408	2.7618	3.9935	2.7916	4.8689	4.4241	4.7550	3.0883	2.5543	2.5028	3.0464	1.7333		2.5130	3.0523	4.5604
H18	5.2242	4.2125	2.7867	2.1674	1.0856	2.0992	2.5662	3.0741	6.1921	5.1569	5.4431	4.7316	4.4021	2.5664	3.0983	3.0523	2.5130		1.7314	3.4365
H19	5.2242	4.2125	2.7867	2.1674	1.0856	2.0992	2.5662	3.0741	6.1921	5.4431	5.1569	4.4021	4.7316	3.0983	2.5664	2.5130	3.0523	1.7314		3.4365
H20	8.2222	6.9382	5.6850	4.3964	3.1779	1.8668	0.9473	2.2627	9.0887	8.3830	8.3830	7.0485	7.0485	5.8528	5.8528	4.5604	4.5604	3.4365	3.4365

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	113.103	C1	C2	H12	109.397
C1	C2	H13	109.397	C2	C1	H9	111.189
C2	C1	H10	111.202	C2	C1	H11	111.202
C2	C3	C4	113.062	C2	C3	H14	109.172
C2	C3	H15	109.172	C3	C2	H12	109.242
C3	C2	H13	109.242	C3	C4	C5	112.270
C3	C4	H16	109.863	C3	C4	H17	109.863
C4	C3	H14	109.508	C4	C3	H15	109.508
C4	C5	C6	113.742	C4	C5	H18	111.326
C4	C5	H19	111.326	C5	C4	H16	109.277
C5	C4	H17	109.277	C5	C6	O7	111.977
C5	C6	O8	126.260	C6	C5	H18	107.115
C6	C5	H19	107.115	C6	O7	H20	108.863
O7	C6	O8	121.763	H9	C1	H10	107.707
H9	C1	H11	107.707	H10	C1	H11	107.658
H12	C2	H13	106.229	H14	C3	H15	106.187
H16	C4	H17	106.099	H18	C5	H19	105.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.080
3	C	-0.132
4	C	-0.107
5	C	-0.144
6	C	0.310
7	O	-0.351
8	O	-0.417
9	H	0.093
10	H	0.072
11	H	0.072
12	H	0.065
13	H	0.065
14	H	0.060
15	H	0.060
16	H	0.081
17	H	0.081
18	H	0.115
19	H	0.115
20	H	0.309

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

	x	y	z	Total
	1.221	-1.172	0.000	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.421	5.755	0.000
y	5.755	-51.163	0.000
z	0.000	0.000	-49.123

Traceless
	x	y	z
x	-2.278	5.755	0.000
y	5.755	-0.391	0.000
z	0.000	0.000	2.669

Polar
3z²-r²	5.339
x²-y²	-1.258
xy	5.755
xz	0.000
yz	0.000

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

	x	y	z
x	11.999	0.934	0.000
y	0.934	10.848	0.000
z	0.000	0.000	8.753

<r²> (average value of r²) Å²

<r²>	508.200
(<r²>)^1/2	22.543

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

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