CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-71.170265
Energy at 298.15K	-71.184392
HF Energy	-71.170265
Nuclear repulsion energy	206.149554

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4002	3652	79.90
2	A	3243	2959	106.78
3	A	3222	2940	103.61
4	A	3221	2939	82.36
5	A	3215	2934	4.81
6	A	3185	2906	17.99
7	A	3182	2903	26.04
8	A	3174	2897	31.23
9	A	3161	2884	5.23
10	A	3144	2868	15.43
11	A	3132	2858	111.34
12	A	3126	2852	14.68
13	A	1861	1698	342.64
14	A	1655	1510	12.19
15	A	1643	1499	2.31
16	A	1637	1494	7.71
17	A	1635	1492	0.40
18	A	1634	1491	1.53
19	A	1616	1474	17.90
20	A	1557	1421	28.57
21	A	1551	1416	19.74
22	A	1530	1396	9.27
23	A	1483	1353	41.03
24	A	1443	1317	0.77
25	A	1437	1312	0.10
26	A	1418	1294	20.90
27	A	1403	1280	0.01
28	A	1379	1259	0.20
29	A	1343	1226	0.12
30	A	1261	1150	2.07
31	A	1243	1134	171.34
32	A	1211	1105	157.58
33	A	1152	1051	1.75
34	A	1135	1036	27.23
35	A	1088	993	14.77
36	A	1063	970	0.81
37	A	985	899	0.66
38	A	934	852	6.96
39	A	921	841	0.87
40	A	832	759	3.45
41	A	790	721	8.15
42	A	674	615	178.10
43	A	659	602	38.17
44	A	559	510	44.67
45	A	531	485	33.05
46	A	429	391	1.75
47	A	319	291	3.25
48	A	249	227	0.00
49	A	238	217	2.69
50	A	137	125	0.08
51	A	113	103	0.19
52	A	103	94	1.11
53	A	59	54	0.28
54	A	37	34	0.39

Unscaled Zero Point Vibrational Energy (zpe) 40975.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 37390.0 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/CEP-121G

A	B	C
0.24473	0.02127	0.01992

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.101	-0.230	0.000
C2	2.758	0.526	-0.000
C3	1.538	-0.418	0.000
C4	0.194	0.339	-0.000
C5	-1.006	-0.623	0.000
C6	-2.343	0.083	-0.000
O7	-3.391	-0.799	0.000
O8	-2.538	1.291	-0.000
H9	4.940	0.461	-0.000
H10	4.193	-0.864	0.879
H11	4.193	-0.865	-0.879
H12	2.709	1.176	-0.873
H13	2.709	1.177	0.872
H14	1.589	-1.069	0.874
H15	1.589	-1.069	-0.873
H16	0.137	0.988	-0.869
H17	0.137	0.989	0.869
H18	-0.986	-1.277	0.868
H19	-0.986	-1.277	-0.868
H20	-4.246	-0.371	-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		1.5414	2.5703	3.9483	5.1223	6.4523	7.5136	6.8108	1.0873	1.0882	1.0882	2.1631	2.1631	2.7887	2.7887	4.2374	4.2374	5.2661	5.2661	8.3483
C2	1.5414		1.5432	2.5708	3.9357	5.1207	6.2900	5.3506	2.1833	2.1835	2.1835	1.0892	1.0892	2.1621	2.1621	2.7999	2.7999	4.2455	4.2455	7.0612
C3	2.5703	1.5432		1.5425	2.5521	3.9136	4.9433	4.4194	3.5145	2.8326	2.8326	2.1623	2.1623	1.0905	1.0905	2.1673	2.1673	2.8038	2.8038	5.7839
C4	3.9483	2.5708	1.5425		1.5384	2.5504	3.7612	2.8928	4.7479	4.2680	4.2680	2.7902	2.7902	2.1664	2.1664	1.0865	1.0865	2.1812	2.1812	4.4964
C5	5.1223	3.9357	2.5521	1.5384		1.5127	2.3913	2.4516	6.0445	5.2787	5.2787	4.2189	4.2189	2.7745	2.7744	2.1587	2.1587	1.0866	1.0866	3.2497
C6	6.4523	5.1207	3.9136	2.5504	1.5127		1.3693	1.2230	7.2937	6.6635	6.6635	5.2421	5.2421	4.1903	4.1903	2.7797	2.7797	2.1084	2.1084	1.9559
O7	7.5136	6.2900	4.9433	3.7612	2.3913	1.3693		2.2570	8.4260	7.6353	7.6353	6.4704	6.4704	5.0634	5.0634	4.0490	4.0490	2.6008	2.6007	0.9561
O8	6.8108	5.3506	4.4194	2.8928	2.4516	1.2230	2.2570		7.5239	7.1222	7.1223	5.3196	5.3195	4.8337	4.8338	2.8285	2.8284	3.1229	3.1230	2.3831
H9	1.0873	2.1833	3.5145	4.7479	6.0445	7.2937	8.4260	7.5239		1.7577	1.7577	2.5007	2.5007	3.7862	3.7862	4.9099	4.9099	6.2370	6.2370	9.2239
H10	1.0882	2.1835	2.8326	4.2680	5.2787	6.6635	7.6353	7.1222	1.7577		1.7581	3.0723	2.5241	2.6121	3.1455	4.7901	4.4597	5.1960	5.4819	8.4993
H11	1.0882	2.1835	2.8326	4.2680	5.2787	6.6635	7.6353	7.1223	1.7577	1.7581		2.5241	3.0723	3.1455	2.6121	4.4597	4.7902	5.4818	5.1960	8.4993
H12	2.1631	1.0892	2.1623	2.7902	4.2189	5.2421	6.4704	5.3196	2.5007	3.0723	2.5241		1.7449	3.0569	2.5093	2.5785	3.1116	4.7644	4.4352	7.1777
H13	2.1631	1.0892	2.1623	2.7902	4.2189	5.2421	6.4704	5.3195	2.5007	2.5241	3.0723	1.7449		2.5093	3.0569	3.1116	2.5785	4.4352	4.7644	7.1777
H14	2.7887	2.1621	1.0905	2.1664	2.7745	4.1903	5.0634	4.8337	3.7862	2.6121	3.1455	3.0569	2.5093		1.7468	3.0628	2.5187	2.5840	3.1160	5.9414
H15	2.7887	2.1621	1.0905	2.1664	2.7744	4.1903	5.0634	4.8338	3.7862	3.1455	2.6121	2.5093	3.0569	1.7468		2.5187	3.0628	3.1160	2.5840	5.9414
H16	4.2374	2.7999	2.1673	1.0865	2.1587	2.7797	4.0490	2.8285	4.9099	4.7901	4.4597	2.5785	3.1116	3.0628	2.5187		1.7384	3.0677	2.5284	4.6703
H17	4.2374	2.7999	2.1673	1.0865	2.1587	2.7797	4.0490	2.8284	4.9099	4.4597	4.7902	3.1116	2.5785	2.5187	3.0628	1.7384		2.5284	3.0677	4.6703
H18	5.2661	4.2455	2.8038	2.1812	1.0866	2.1084	2.6008	3.1229	6.2370	5.1960	5.4818	4.7644	4.4352	2.5840	3.1160	3.0677	2.5284		1.7360	3.4927
H19	5.2661	4.2455	2.8038	2.1812	1.0866	2.1084	2.6007	3.1230	6.2370	5.4819	5.1960	4.4352	4.7644	3.1160	2.5840	2.5284	3.0677	1.7360		3.4927
H20	8.3483	7.0612	5.7839	4.4964	3.2497	1.9559	0.9561	2.3831	9.2239	8.4993	8.4993	7.1777	7.1777	5.9414	5.9414	4.6703	4.6703	3.4927	3.4927

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	112.872	C1	C2	H12	109.420
C1	C2	H13	109.420	C2	C1	H9	111.134
C2	C1	H10	111.099	C2	C1	H11	111.099
C2	C3	C4	112.842	C2	C3	H14	109.150
C2	C3	H15	109.150	C3	C2	H12	109.240
C3	C2	H13	109.241	C3	C4	C5	111.860
C3	C4	H16	109.838	C3	C4	H17	109.838
C4	C3	H14	109.528	C4	C3	H15	109.528
C4	C5	C6	113.419	C4	C5	H18	111.225
C4	C5	H19	111.226	C5	C4	H16	109.443
C5	C4	H17	109.443	C5	C6	O7	112.046
C5	C6	O8	126.990	C6	C5	H18	107.277
C6	C5	H19	107.277	C6	O7	H20	113.314
O7	C6	O8	120.964	H9	C1	H10	107.790
H9	C1	H11	107.790	H10	C1	H11	107.770
H12	C2	H13	106.444	H14	C3	H15	106.440
H16	C4	H17	106.259	H18	C5	H19	106.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.197
3	C	-0.231
4	C	-0.228
5	C	-0.393
6	C	0.344
7	O	-0.516
8	O	-0.302
9	H	0.149
10	H	0.137
11	H	0.137
12	H	0.124
13	H	0.124
14	H	0.116
15	H	0.116
16	H	0.144
17	H	0.144
18	H	0.186
19	H	0.186
20	H	0.420

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

	x	y	z	Total
	0.710	-1.745	0.000	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.306	3.642	-0.000
y	3.642	-58.191	0.001
z	-0.000	0.001	-49.523

Traceless
	x	y	z
x	6.551	3.642	-0.000
y	3.642	-9.776	0.001
z	-0.000	0.001	3.225

Polar
3z²-r²	6.451
x²-y²	10.885
xy	3.642
xz	-0.000
yz	0.001

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

	x	y	z
x	11.904	-0.017	0.000
y	-0.017	10.141	-0.000
z	0.000	-0.000	8.439

<r²> (average value of r²) Å²

<r²>	410.158
(<r²>)^1/2	20.252

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

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