CCCBDB calculation results Page

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

Energy calculated at ROHF/6-31G

	hartrees
Energy at 0K	-383.776621
Energy at 298.15K	-383.790840
HF Energy	-383.776621
Nuclear repulsion energy	370.050087

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3993	3575	98.16
2	A	3260	2919	93.10
3	A	3254	2913	55.71
4	A	3250	2910	46.61
5	A	3234	2895	1.87
6	A	3211	2875	18.46
7	A	3208	2873	37.33
8	A	3203	2867	4.23
9	A	3185	2852	4.54
10	A	3183	2849	28.76
11	A	3176	2843	53.73
12	A	3161	2830	17.52
13	A	1916	1716	312.48
14	A	1670	1496	10.32
15	A	1659	1485	2.52
16	A	1657	1484	7.98
17	A	1652	1479	1.14
18	A	1650	1477	0.51
19	A	1624	1454	21.70
20	A	1580	1415	3.31
21	A	1566	1402	54.08
22	A	1544	1382	3.27
23	A	1510	1352	42.61
24	A	1467	1313	1.10
25	A	1462	1309	0.00
26	A	1450	1298	28.81
27	A	1426	1277	0.13
28	A	1408	1260	0.09
29	A	1363	1220	0.13
30	A	1274	1141	3.03
31	A	1260	1128	209.97
32	A	1232	1103	117.22
33	A	1151	1031	0.22
34	A	1140	1021	22.42
35	A	1092	978	11.76
36	A	1086	972	1.02
37	A	1000	895	0.84
38	A	953	853	8.73
39	A	937	839	0.08
40	A	848	759	4.03
41	A	803	719	10.49
42	A	692	619	188.26
43	A	683	611	40.94
44	A	570	510	43.59
45	A	549	492	31.82
46	A	442	396	1.89
47	A	327	292	2.67
48	A	254	227	0.00
49	A	246	220	2.74
50	A	142	127	0.05
51	A	119	106	0.18
52	A	107	96	1.10
53	A	61	55	0.15
54	A	43	38	0.41

Unscaled Zero Point Vibrational Energy (zpe) 41464.7 cm^-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 37123.3 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/6-31G

A	B	C
0.24817	0.02162	0.02025

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

Geometric Data calculated at ROHF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.070	-0.228	0.000
C2	2.736	0.522	-0.000
C3	1.525	-0.417	0.000
C4	0.189	0.334	-0.000
C5	-1.005	-0.618	0.000
C6	-2.326	0.084	-0.000
O7	-3.362	-0.790	0.000
O8	-2.510	1.281	-0.000
H9	4.908	0.461	-0.000
H10	4.163	-0.861	0.877
H11	4.163	-0.861	-0.876
H12	2.685	1.172	-0.870
H13	2.685	1.172	0.870
H14	1.577	-1.067	0.871
H15	1.577	-1.067	-0.871
H16	0.133	0.983	-0.867
H17	0.133	0.984	0.867
H18	-0.984	-1.272	0.866
H19	-0.984	-1.272	-0.866
H20	-4.218	-0.369	-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		1.5309	2.5528	3.9215	5.0902	6.4039	7.4535	6.7513	1.0843	1.0852	1.0852	2.1527	2.1527	2.7716	2.7716	4.2102	4.2102	5.2330	5.2330	8.2900
C2	1.5309		1.5329	2.5535	3.9107	5.0808	6.2374	5.3006	2.1727	2.1720	2.1720	1.0869	1.0869	2.1515	2.1515	2.7824	2.7824	4.2197	4.2197	7.0111
C3	2.5528	1.5329		1.5320	2.5374	3.8828	4.9007	4.3775	3.4952	2.8151	2.8151	2.1514	2.1514	1.0882	1.0882	2.1566	2.1566	2.7880	2.7880	5.7432
C4	3.9215	2.5535	1.5320		1.5272	2.5277	3.7249	2.8607	4.7201	4.2407	4.2407	2.7729	2.7729	2.1557	2.1557	1.0848	1.0848	2.1694	2.1694	4.4634
C5	5.0902	3.9107	2.5374	1.5272		1.4957	2.3633	2.4232	6.0102	5.2469	5.2469	4.1926	4.1926	2.7614	2.7614	2.1471	2.1471	1.0856	1.0856	3.2232
C6	6.4039	5.0808	3.8828	2.5277	1.4957		1.3550	1.2117	7.2434	6.6152	6.6152	5.2014	5.2014	4.1609	4.1609	2.7578	2.7578	2.0950	2.0950	1.9457
O7	7.4535	6.2374	4.9007	3.7249	2.3633	1.3550		2.2392	8.3637	7.5758	7.5758	6.4167	6.4168	5.0226	5.0226	4.0134	4.0135	2.5766	2.5765	0.9545
O8	6.7513	5.3006	4.3775	2.8607	2.4232	1.2117	2.2392		7.4630	7.0627	7.0628	5.2690	5.2690	4.7933	4.7933	2.7972	2.7971	3.0982	3.0982	2.3747
H9	1.0843	2.1727	3.4952	4.7201	6.0102	7.2434	8.3637	7.4630		1.7525	1.7525	2.4902	2.4902	3.7669	3.7669	4.8813	4.8813	6.2018	6.2018	9.1637
H10	1.0852	2.1720	2.8151	4.2407	5.2469	6.6152	7.5758	7.0627	1.7525		1.7533	3.0602	2.5128	2.5941	3.1279	4.7628	4.4321	5.1628	5.4489	8.4411
H11	1.0852	2.1720	2.8151	4.2407	5.2469	6.6152	7.5758	7.0628	1.7525	1.7533		2.5128	3.0602	3.1279	2.5941	4.4321	4.7628	5.4489	5.1628	8.4411
H12	2.1527	1.0869	2.1514	2.7729	4.1926	5.2014	6.4167	5.2690	2.4902	3.0602	2.5128		1.7402	3.0452	2.4983	2.5598	3.0936	4.7380	4.4085	7.1268
H13	2.1527	1.0869	2.1514	2.7729	4.1926	5.2014	6.4168	5.2690	2.4902	2.5128	3.0602	1.7402		2.4983	3.0452	3.0936	2.5598	4.4085	4.7380	7.1268
H14	2.7716	2.1515	1.0882	2.1557	2.7614	4.1609	5.0226	4.7933	3.7669	2.5941	3.1279	3.0452	2.4983		1.7422	3.0516	2.5081	2.5687	3.1009	5.9018
H15	2.7716	2.1515	1.0882	2.1557	2.7614	4.1609	5.0226	4.7933	3.7669	3.1279	2.5941	2.4983	3.0452	1.7422		2.5081	3.0516	3.1009	2.5687	5.9017
H16	4.2102	2.7824	2.1566	1.0848	2.1471	2.7578	4.0134	2.7972	4.8813	4.7628	4.4321	2.5598	3.0936	3.0516	2.5081		1.7342	3.0557	2.5167	4.6379
H17	4.2102	2.7824	2.1566	1.0848	2.1471	2.7578	4.0135	2.7971	4.8813	4.4321	4.7628	3.0936	2.5598	2.5081	3.0516	1.7342		2.5167	3.0557	4.6379
H18	5.2330	4.2197	2.7880	2.1694	1.0856	2.0950	2.5766	3.0982	6.2018	5.1628	5.4489	4.7380	4.4085	2.5687	3.1009	3.0557	2.5167		1.7321	3.4684
H19	5.2330	4.2197	2.7880	2.1694	1.0856	2.0950	2.5765	3.0982	6.2018	5.4489	5.1628	4.4085	4.7380	3.1009	2.5687	2.5167	3.0557	1.7321		3.4684
H20	8.2900	7.0111	5.7432	4.4634	3.2232	1.9457	0.9545	2.3747	9.1637	8.4411	8.4411	7.1268	7.1268	5.9018	5.9017	4.6379	4.6379	3.4684	3.4684

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	112.865	C1	C2	H12	109.470
C1	C2	H13	109.470	C2	C1	H9	111.212
C2	C1	H10	111.096	C2	C1	H11	111.096
C2	C3	C4	112.848	C2	C3	H14	109.160
C2	C3	H15	109.160	C3	C2	H12	109.233
C3	C2	H13	109.233	C3	C4	C5	112.078
C3	C4	H16	109.824	C3	C4	H17	109.824
C4	C3	H14	109.554	C4	C3	H15	109.554
C4	C5	C6	113.473	C4	C5	H18	111.129
C4	C5	H19	111.129	C5	C4	H16	109.403
C5	C4	H17	109.403	C5	C6	O7	111.908
C5	C6	O8	126.712	C6	C5	H18	107.446
C6	C5	H19	107.446	C6	O7	H20	113.681
O7	C6	O8	121.381	H9	C1	H10	107.758
H9	C1	H11	107.758	H10	C1	H11	107.756
H12	C2	H13	106.360	H14	C3	H15	106.356
H16	C4	H17	106.134	H18	C5	H19	105.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.452
2	C	-0.300
3	C	-0.296
4	C	-0.289
5	C	-0.392
6	C	0.750
7	O	-0.735
8	O	-0.557
9	H	0.155
10	H	0.150
11	H	0.150
12	H	0.154
13	H	0.154
14	H	0.149
15	H	0.149
16	H	0.177
17	H	0.177
18	H	0.210
19	H	0.210
20	H	0.437

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

	x	y	z	Total
	0.548	-1.671	0.000	1.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.575	3.339	0.010
y	3.339	-57.635	0.002
z	0.010	0.002	-49.522

Traceless
	x	y	z
x	7.003	3.339	0.010
y	3.339	-9.586	0.002
z	0.010	0.002	2.582

Polar
3z²-r²	5.165
x²-y²	11.059
xy	3.339
xz	0.010
yz	0.002

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>	511.443
(<r²>)^1/2	22.615

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

using model chemistry: ROHF/6-31G

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/6-31G

States and conformations

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