CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-384.084804
Energy at 298.15K	-384.098593
HF Energy	-384.084804
Nuclear repulsion energy	368.044657

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3380	15.19
2	A	3128	3006	77.34
3	A	3125	3003	31.96
4	A	3122	3001	3.98
5	A	3100	2979	1.92
6	A	3088	2968	5.37
7	A	3075	2956	26.03
8	A	3066	2947	3.44
9	A	3064	2945	2.17
10	A	3050	2932	41.93
11	A	3048	2930	10.18
12	A	3034	2916	7.55
13	A	1794	1725	166.56
14	A	1564	1504	9.65
15	A	1560	1500	10.22
16	A	1552	1491	7.35
17	A	1541	1481	0.72
18	A	1535	1476	0.51
19	A	1505	1447	24.41
20	A	1455	1398	7.61
21	A	1419	1364	41.72
22	A	1404	1349	0.69
23	A	1389	1335	29.80
24	A	1374	1321	0.66
25	A	1366	1313	0.04
26	A	1346	1294	2.15
27	A	1330	1278	0.20
28	A	1296	1246	15.77
29	A	1257	1208	0.00
30	A	1169	1123	1.53
31	A	1155	1110	59.93
32	A	1109	1066	176.47
33	A	1073	1031	0.04
34	A	1059	1018	39.32
35	A	1013	974	30.66
36	A	1011	972	0.11
37	A	928	892	3.93
38	A	882	847	7.50
39	A	866	832	1.40
40	A	781	751	1.36
41	A	743	714	17.11
42	A	663	637	112.49
43	A	627	603	22.94
44	A	532	512	36.99
45	A	508	488	31.88
46	A	408	392	0.94
47	A	305	293	2.45
48	A	245	236	0.01
49	A	226	218	2.17
50	A	139	133	0.01
51	A	124	119	0.18
52	A	98	94	0.92
53	A	61	59	0.00
54	A	39	37	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38931.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37420.5 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 B3PW91/3-21G

A	B	C
0.24051	0.02166	0.02025

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.072	-0.215	0.000
C2	2.727	0.533	-0.000
C3	1.528	-0.432	0.000
C4	0.181	0.310	-0.000
C5	-1.011	-0.652	0.000
C6	-2.319	0.094	-0.000
O7	-3.378	-0.790	0.000
O8	-2.475	1.309	-0.000
H9	4.915	0.486	-0.000
H10	4.157	-0.853	0.889
H11	4.157	-0.854	-0.888
H12	2.665	1.183	-0.884
H13	2.665	1.183	0.884
H14	1.589	-1.083	0.885
H15	1.589	-1.083	-0.885
H16	0.115	0.962	-0.880
H17	0.115	0.962	0.880
H18	-0.993	-1.308	0.880
H19	-0.993	-1.309	-0.880
H20	-4.223	-0.264	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		1.5389	2.5531	3.9254	5.1008	6.3985	7.4717	6.7217	1.0964	1.0973	1.0973	2.1714	2.1714	2.7750	2.7750	4.2207	4.2207	5.2550	5.2550	8.2943
C2	1.5389		1.5396	2.5553	3.9207	5.0654	6.2466	5.2594	2.1882	2.1810	2.1810	1.0991	1.0991	2.1659	2.1659	2.7893	2.7893	4.2427	4.2427	6.9951
C3	2.5531	1.5396		1.5373	2.5476	3.8830	4.9186	4.3652	3.5092	2.8069	2.8069	2.1645	2.1645	1.1003	1.1003	2.1713	2.1713	2.8095	2.8096	5.7527
C4	3.9254	2.5553	1.5373		1.5312	2.5101	3.7254	2.8382	4.7365	4.2363	4.2363	2.7773	2.7773	2.1691	2.1691	1.0975	1.0975	2.1844	2.1844	4.4412
C5	5.1008	3.9207	2.5476	1.5312		1.5065	2.3715	2.4475	6.0333	5.2470	5.2470	4.2021	4.2021	2.7797	2.7797	2.1553	2.1553	1.0985	1.0985	3.2354
C6	6.3985	5.0654	3.8830	2.5101	1.5065		1.3795	1.2251	7.2446	6.6052	6.6052	5.1781	5.1781	4.1767	4.1767	2.7303	2.7303	2.1221	2.1221	1.9366
O7	7.4717	6.2466	4.9186	3.7254	2.3715	1.3795		2.2857	8.3901	7.5871	7.5871	6.4183	6.4182	5.0536	5.0536	4.0058	4.0058	2.5949	2.5949	0.9952
O8	6.7217	5.2594	4.3652	2.8382	2.4475	1.2251	2.2857		7.4352	7.0318	7.0319	5.2171	5.2170	4.7982	4.7983	2.7575	2.7573	3.1346	3.1347	2.3518
H9	1.0964	2.1882	3.5092	4.7365	6.0333	7.2446	8.3901	7.4352		1.7770	1.7770	2.5156	2.5156	3.7823	3.7823	4.9027	4.9027	6.2360	6.2361	9.1679
H10	1.0973	2.1810	2.8069	4.2363	5.2470	6.6052	7.5871	7.0318	1.7770		1.7766	3.0846	2.5245	2.5781	3.1291	4.7707	4.4308	5.1693	5.4635	8.4469
H11	1.0973	2.1810	2.8069	4.2363	5.2470	6.6052	7.5871	7.0319	1.7770	1.7766		2.5245	3.0846	3.1291	2.5781	4.4308	4.7707	5.4634	5.1693	8.4469
H12	2.1714	1.0991	2.1645	2.7773	4.2021	5.1781	6.4183	5.2171	2.5156	3.0846	2.5245		1.7684	3.0699	2.5087	2.5596	3.1088	4.7643	4.4256	7.0934
H13	2.1714	1.0991	2.1645	2.7773	4.2021	5.1781	6.4182	5.2170	2.5156	2.5245	3.0846	1.7684		2.5087	3.0699	3.1088	2.5596	4.4256	4.7643	7.0934
H14	2.7750	2.1659	1.1003	2.1691	2.7797	4.1767	5.0536	4.7982	3.7823	2.5781	3.1291	3.0699	2.5087		1.7703	3.0776	2.5210	2.5912	3.1354	5.9353
H15	2.7750	2.1659	1.1003	2.1691	2.7797	4.1767	5.0536	4.7983	3.7823	3.1291	2.5781	2.5087	3.0699	1.7703		2.5210	3.0776	3.1354	2.5912	5.9354
H16	4.2207	2.7893	2.1713	1.0975	2.1553	2.7303	4.0058	2.7575	4.9027	4.7707	4.4308	2.5596	3.1088	3.0776	2.5210		1.7603	3.0791	2.5263	4.5928
H17	4.2207	2.7893	2.1713	1.0975	2.1553	2.7303	4.0058	2.7573	4.9027	4.4308	4.7707	3.1088	2.5596	2.5210	3.0776	1.7603		2.5263	3.0791	4.5928
H18	5.2550	4.2427	2.8095	2.1844	1.0985	2.1221	2.5949	3.1346	6.2360	5.1693	5.4634	4.7643	4.4256	2.5912	3.1354	3.0791	2.5263		1.7603	3.5070
H19	5.2550	4.2427	2.8096	2.1844	1.0985	2.1221	2.5949	3.1347	6.2361	5.4635	5.1693	4.4256	4.7643	3.1354	2.5912	2.5263	3.0791	1.7603		3.5070
H20	8.2943	6.9951	5.7527	4.4412	3.2354	1.9366	0.9952	2.3518	9.1679	8.4469	8.4469	7.0934	7.0934	5.9353	5.9354	4.5928	4.5928	3.5070	3.5070

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	112.063	C1	C2	H12	109.672
C1	C2	H13	109.672	C2	C1	H9	111.156
C2	C1	H10	110.537	C2	C1	H11	110.537
C2	C3	C4	112.296	C2	C3	H14	109.121
C2	C3	H15	109.121	C3	C2	H12	109.088
C3	C2	H13	109.087	C3	C4	C5	112.248
C3	C4	H16	109.867	C3	C4	H17	109.867
C4	C3	H14	109.528	C4	C3	H15	109.528
C4	C5	C6	111.438	C4	C5	H18	111.267
C4	C5	H19	111.267	C5	C4	H16	109.033
C5	C4	H17	109.033	C5	C6	O7	110.440
C5	C6	O8	126.965	C6	C5	H18	108.081
C6	C5	H19	108.081	C6	O7	H20	108.195
O7	C6	O8	122.595	H9	C1	H10	108.201
H9	C1	H11	108.201	H10	C1	H11	108.104
H12	C2	H13	107.129	H14	C3	H15	107.107
H16	C4	H17	106.628	H18	C5	H19	106.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.615
2	C	-0.428
3	C	-0.410
4	C	-0.408
5	C	-0.526
6	C	0.642
7	O	-0.570
8	O	-0.487
9	H	0.210
10	H	0.207
11	H	0.207
12	H	0.212
13	H	0.212
14	H	0.206
15	H	0.206
16	H	0.228
17	H	0.228
18	H	0.256
19	H	0.256
20	H	0.374

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

	x	y	z	Total
	0.055	-1.227	0.000	1.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.960	1.971	-0.000
y	1.971	-54.729	0.001
z	-0.000	0.001	-48.524

Traceless
	x	y	z
x	7.666	1.971	-0.000
y	1.971	-8.487	0.001
z	-0.000	0.001	0.821

Polar
3z²-r²	1.642
x²-y²	10.769
xy	1.971
xz	-0.000
yz	0.001

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

	x	y	z
x	12.020	0.078	0.000
y	0.078	9.184	-0.000
z	0.000	-0.000	7.478

<r²> (average value of r²) Å²

<r²>	510.399
(<r²>)^1/2	22.592

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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