CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-383.737955
Energy at 298.15K	-383.751499
HF Energy	-383.737955
Nuclear repulsion energy	365.755354

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3182	2.23
2	A	3052	2910	31.75
3	A	3051	2910	78.57
4	A	3045	2903	3.98
5	A	3021	2881	3.06
6	A	3010	2870	5.23
7	A	2997	2858	27.91
8	A	2988	2849	4.26
9	A	2985	2846	2.28
10	A	2976	2838	36.21
11	A	2972	2834	15.68
12	A	2955	2818	8.28
13	A	1726	1645	139.55
14	A	1525	1454	8.09
15	A	1519	1448	9.60
16	A	1510	1440	6.29
17	A	1498	1429	0.63
18	A	1492	1423	0.59
19	A	1464	1396	21.63
20	A	1411	1345	6.06
21	A	1367	1304	26.70
22	A	1358	1295	1.84
23	A	1343	1281	27.11
24	A	1335	1273	0.55
25	A	1324	1263	0.04
26	A	1302	1242	0.57
27	A	1291	1231	0.14
28	A	1252	1194	13.89
29	A	1219	1162	0.01
30	A	1131	1078	0.95
31	A	1121	1069	39.34
32	A	1064	1014	123.39
33	A	1048	999	1.39
34	A	1030	982	62.91
35	A	986	940	49.52
36	A	980	935	0.01
37	A	903	861	3.90
38	A	854	814	5.78
39	A	838	799	1.46
40	A	758	723	0.58
41	A	724	690	16.11
42	A	653	622	97.32
43	A	600	573	17.27
44	A	515	491	31.34
45	A	490	467	31.82
46	A	395	377	0.75
47	A	297	283	2.57
48	A	242	230	0.01
49	A	220	210	1.98
50	A	135	129	0.00
51	A	122	116	0.17
52	A	95	90	0.86
53	A	59	56	0.00
54	A	30	29	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37806.5 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 36048.5 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 PBEPBE/3-21G*

A	B	C
0.23595	0.02147	0.02005

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.089	-0.214	0.000
C2	2.738	0.536	-0.000
C3	1.535	-0.436	0.000
C4	0.182	0.307	-0.000
C5	-1.015	-0.660	0.000
C6	-2.328	0.097	0.000
O7	-3.398	-0.799	-0.000
O8	-2.480	1.325	-0.000
H9	4.938	0.492	-0.000
H10	4.175	-0.857	0.895
H11	4.175	-0.858	-0.894
H12	2.674	1.190	-0.891
H13	2.674	1.191	0.891
H14	1.598	-1.092	0.892
H15	1.598	-1.092	-0.892
H16	0.112	0.964	-0.887
H17	0.112	0.964	0.886
H18	-0.996	-1.322	0.887
H19	-0.996	-1.322	-0.887
H20	-4.240	-0.241	-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		1.5455	2.5639	3.9424	5.1241	6.4254	7.5105	6.7471	1.1042	1.1053	1.1053	2.1842	2.1842	2.7880	2.7880	4.2415	4.2415	5.2795	5.2796	8.3294
C2	1.5455		1.5465	2.5668	3.9394	5.0855	6.2800	5.2773	2.2006	2.1921	2.1921	1.1074	1.1074	2.1783	2.1783	2.8042	2.8043	4.2639	4.2640	7.0212
C3	2.5639	1.5465		1.5438	2.5602	3.9002	4.9468	4.3841	3.5274	2.8187	2.8187	2.1761	2.1761	1.1089	1.1089	2.1841	2.1841	2.8244	2.8245	5.7784
C4	3.9424	2.5668	1.5438		1.5386	2.5187	3.7468	2.8496	4.7603	4.2543	4.2543	2.7903	2.7903	2.1811	2.1811	1.1060	1.1060	2.1967	2.1967	4.4553
C5	5.1241	3.9394	2.5602	1.5386		1.5161	2.3871	2.4671	6.0641	5.2701	5.2701	4.2223	4.2222	2.7948	2.7948	2.1672	2.1672	1.1068	1.1068	3.2519
C6	6.4254	5.0855	3.9002	2.5187	1.5161		1.3960	1.2369	7.2774	6.6333	6.6333	5.1971	5.1970	4.1984	4.1985	2.7378	2.7377	2.1395	2.1395	1.9412
O7	7.5105	6.2800	4.9468	3.7468	2.3871	1.3960		2.3145	8.4360	7.6258	7.6257	6.4515	6.4516	5.0838	5.0836	4.0275	4.0277	2.6139	2.6136	1.0103
O8	6.7471	5.2773	4.3841	2.8496	2.4671	1.2369	2.3145		7.4647	7.0601	7.0601	5.2316	5.2316	4.8234	4.8234	2.7633	2.7633	3.1617	3.1617	2.3558
H9	1.1042	2.2006	3.5274	4.7603	6.0641	7.2774	8.4360	7.4647		1.7903	1.7903	2.5318	2.5318	3.8029	3.8029	4.9293	4.9293	6.2683	6.2683	9.2075
H10	1.1053	2.1921	2.8187	4.2543	5.2701	6.6333	7.6258	7.0601	1.7903		1.7893	3.1041	2.5391	2.5872	3.1440	4.7950	4.4519	5.1912	5.4884	8.4845
H11	1.1053	2.1921	2.8187	4.2543	5.2701	6.6333	7.6257	7.0601	1.7903	1.7893		2.5391	3.1041	3.1440	2.5872	4.4519	4.7950	5.4884	5.1912	8.4844
H12	2.1842	1.1074	2.1761	2.7903	4.2223	5.1971	6.4515	5.2316	2.5318	3.1041	2.5391		1.7820	3.0894	2.5231	2.5712	3.1259	4.7895	4.4473	7.1161
H13	2.1842	1.1074	2.1761	2.7903	4.2222	5.1970	6.4516	5.2316	2.5318	2.5391	3.1041	1.7820		2.5231	3.0894	3.1258	2.5712	4.4473	4.7895	7.1163
H14	2.7880	2.1783	1.1089	2.1811	2.7948	4.1984	5.0838	4.8234	3.8029	2.5872	3.1440	3.0894	2.5231		1.7837	3.0979	2.5366	2.6040	3.1536	5.9669
H15	2.7880	2.1783	1.1089	2.1811	2.7948	4.1985	5.0836	4.8234	3.8029	3.1440	2.5872	2.5231	3.0894	1.7837		2.5366	3.0979	3.1535	2.6041	5.9667
H16	4.2415	2.8042	2.1841	1.1060	2.1672	2.7378	4.0275	2.7633	4.9293	4.7950	4.4519	2.5712	3.1258	3.0979	2.5366		1.7732	3.0985	2.5407	4.6022
H17	4.2415	2.8043	2.1841	1.1060	2.1672	2.7377	4.0277	2.7633	4.9293	4.4519	4.7950	3.1259	2.5712	2.5366	3.0979	1.7732		2.5408	3.0985	4.6024
H18	5.2795	4.2639	2.8244	2.1967	1.1068	2.1395	2.6139	3.1617	6.2683	5.1912	5.4884	4.7895	4.4473	2.6040	3.1535	3.0985	2.5408		1.7738	3.5330
H19	5.2796	4.2640	2.8245	2.1967	1.1068	2.1395	2.6136	3.1617	6.2683	5.4884	5.1912	4.4473	4.7895	3.1536	2.6041	2.5407	3.0985	1.7738		3.5327
H20	8.3294	7.0212	5.7784	4.4553	3.2519	1.9412	1.0103	2.3558	9.2075	8.4845	8.4844	7.1161	7.1163	5.9669	5.9667	4.6022	4.6024	3.5330	3.5327

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	112.036	C1	C2	H12	109.739
C1	C2	H13	109.739	C2	C1	H9	111.209
C2	C1	H10	110.480	C2	C1	H11	110.480
C2	C3	C4	112.321	C2	C3	H14	109.122
C2	C3	H15	109.122	C3	C2	H12	109.034
C3	C2	H13	109.034	C3	C4	C5	112.320
C3	C4	H16	109.923	C3	C4	H17	109.924
C4	C3	H14	109.527	C4	C3	H15	109.527
C4	C5	C6	111.082	C4	C5	H18	111.229
C4	C5	H19	111.229	C5	C4	H16	108.966
C5	C4	H17	108.965	C5	C6	O7	110.043
C5	C6	O8	127.015	C6	C5	H18	108.305
C6	C5	H19	108.307	C6	O7	H20	106.449
O7	C6	O8	122.942	H9	C1	H10	108.245
H9	C1	H11	108.245	H10	C1	H11	108.081
H12	C2	H13	107.131	H14	C3	H15	107.082
H16	C4	H17	106.569	H18	C5	H19	106.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.594
2	C	-0.408
3	C	-0.391
4	C	-0.388
5	C	-0.501
6	C	0.569
7	O	-0.513
8	O	-0.447
9	H	0.202
10	H	0.200
11	H	0.200
12	H	0.203
13	H	0.203
14	H	0.197
15	H	0.197
16	H	0.217
17	H	0.217
18	H	0.244
19	H	0.244
20	H	0.352

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

	x	y	z	Total
	0.002	-1.146	0.000	1.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.068	1.790	0.001
y	1.790	-54.534	0.001
z	0.001	0.001	-48.791

Traceless
	x	y	z
x	7.594	1.790	0.001
y	1.790	-8.104	0.001
z	0.001	0.001	0.510

Polar
3z²-r²	1.020
x²-y²	10.466
xy	1.790
xz	0.001
yz	0.001

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

	x	y	z
x	12.749	0.085	0.000
y	0.085	9.423	-0.000
z	0.000	-0.000	7.610

<r²> (average value of r²) Å²

<r²>	515.077
(<r²>)^1/2	22.695

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

using model chemistry: PBEPBE/3-21G*

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: PBEPBE/3-21G*

States and conformations

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