CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-386.524732
Energy at 298.15K	-386.538457
HF Energy	-386.524732
Nuclear repulsion energy	369.809202

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3629	61.87
2	A	3086	2989	39.79
3	A	3079	2983	91.53
4	A	3075	2979	10.37
5	A	3050	2954	1.42
6	A	3039	2944	15.95
7	A	3037	2942	39.27
8	A	3026	2932	2.57
9	A	3021	2926	39.69
10	A	3013	2919	4.41
11	A	3010	2917	28.18
12	A	2993	2900	13.06
13	A	1812	1755	276.93
14	A	1515	1468	9.13
15	A	1504	1457	2.29
16	A	1500	1453	6.95
17	A	1493	1446	0.67
18	A	1488	1442	0.30
19	A	1461	1416	15.10
20	A	1419	1375	17.20
21	A	1414	1370	21.57
22	A	1402	1358	3.67
23	A	1364	1322	32.69
24	A	1339	1297	0.62
25	A	1334	1292	0.17
26	A	1313	1272	2.37
27	A	1297	1257	0.06
28	A	1270	1230	7.41
29	A	1231	1192	0.09
30	A	1155	1119	169.35
31	A	1141	1106	1.02
32	A	1119	1084	125.91
33	A	1065	1032	2.10
34	A	1057	1024	15.56
35	A	1014	983	12.92
36	A	979	949	0.35
37	A	917	888	3.30
38	A	865	838	2.37
39	A	859	832	5.05
40	A	768	744	2.72
41	A	733	710	8.58
42	A	654	634	78.22
43	A	636	616	24.36
44	A	523	507	24.85
45	A	509	493	20.84
46	A	406	393	1.03
47	A	304	295	1.47
48	A	240	233	0.01
49	A	225	218	2.05
50	A	138	134	0.03
51	A	117	114	0.14
52	A	97	94	1.00
53	A	58	57	0.12
54	A	38	37	0.39

Unscaled Zero Point Vibrational Energy (zpe) 38473.2 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 37272.9 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 B3LYP/cc-pVQZ

A	B	C
0.24835	0.02157	0.02021

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.073	-0.223	0.000
C2	2.738	0.520	-0.000
C3	1.528	-0.413	0.000
C4	0.192	0.329	-0.000
C5	-1.003	-0.617	0.000
C6	-2.337	0.087	-0.000
O7	-3.364	-0.798	0.000
O8	-2.515	1.276	-0.000
H9	4.914	0.469	-0.000
H10	4.169	-0.861	0.880
H11	4.169	-0.861	-0.880
H12	2.686	1.176	-0.873
H13	2.686	1.176	0.873
H14	1.580	-1.070	0.874
H15	1.580	-1.071	-0.874
H16	0.131	0.984	-0.871
H17	0.131	0.985	0.870
H18	-0.984	-1.280	0.869
H19	-0.984	-1.281	-0.868
H20	-4.182	-0.281	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		1.5274	2.5522	3.9200	5.0913	6.4175	7.4592	6.7563	1.0900	1.0913	1.0913	2.1549	2.1549	2.7737	2.7737	4.2134	4.2134	5.2382	5.2382	8.2545
C2	1.5274		1.5289	2.5538	3.9108	5.0942	6.2435	5.3077	2.1763	2.1748	2.1748	1.0932	1.0932	2.1529	2.1529	2.7877	2.7877	4.2250	4.2250	6.9663
C3	2.5522	1.5289		1.5284	2.5391	3.8971	4.9070	4.3815	3.4997	2.8201	2.8201	2.1517	2.1517	1.0947	1.0947	2.1592	2.1592	2.7951	2.7951	5.7107
C4	3.9200	2.5538	1.5284		1.5245	2.5407	3.7306	2.8677	4.7244	4.2440	4.2440	2.7748	2.7748	2.1566	2.1566	1.0914	1.0914	2.1742	2.1742	4.4158
C5	5.0913	3.9108	2.5391	1.5245		1.5082	2.3679	2.4225	6.0164	5.2525	5.2525	4.1937	4.1937	2.7648	2.7648	2.1473	2.1473	1.0930	1.0929	3.1960
C6	6.4175	5.0942	3.8971	2.5407	1.5082		1.3556	1.2023	7.2616	6.6338	6.6338	5.2135	5.2135	4.1773	4.1773	2.7673	2.7673	2.1107	2.1107	1.8806
O7	7.4592	6.2435	4.9070	3.7306	2.3679	1.3556		2.2409	8.3750	7.5850	7.5850	6.4237	6.4237	5.0286	5.0286	4.0193	4.0193	2.5795	2.5796	0.9672
O8	6.7563	5.3077	4.3815	2.8677	2.4225	1.2023	2.2409		7.4730	7.0726	7.0726	5.2748	5.2747	4.8001	4.8002	2.8012	2.8010	3.1037	3.1038	2.2804
H9	1.0900	2.1763	3.4997	4.7244	6.0164	7.2616	8.3750	7.4730		1.7608	1.7608	2.4953	2.4954	3.7749	3.7749	4.8888	4.8888	6.2129	6.2130	9.1267
H10	1.0913	2.1748	2.8201	4.2440	5.2525	6.6338	7.5850	7.0726	1.7608		1.7604	3.0699	2.5199	2.5973	3.1342	4.7726	4.4399	5.1699	5.4576	8.4170
H11	1.0913	2.1748	2.8201	4.2440	5.2525	6.6338	7.5850	7.0726	1.7608	1.7604		2.5199	3.0699	3.1342	2.5973	4.4399	4.7726	5.4576	5.1699	8.4171
H12	2.1549	1.0932	2.1517	2.7748	4.1937	5.2135	6.4237	5.2748	2.4953	3.0699	2.5199		1.7463	3.0530	2.5037	2.5618	3.0989	4.7468	4.4158	7.0744
H13	2.1549	1.0932	2.1517	2.7748	4.1937	5.2135	6.4237	5.2747	2.4954	2.5199	3.0699	1.7463		2.5037	3.0530	3.0989	2.5618	4.4157	4.7468	7.0744
H14	2.7737	2.1529	1.0947	2.1566	2.7648	4.1773	5.0286	4.8001	3.7749	2.5973	3.1342	3.0530	2.5037		1.7480	3.0605	2.5146	2.5725	3.1071	5.8810
H15	2.7737	2.1529	1.0947	2.1566	2.7648	4.1773	5.0286	4.8002	3.7749	3.1342	2.5973	2.5037	3.0530	1.7480		2.5146	3.0605	3.1071	2.5726	5.8811
H16	4.2134	2.7877	2.1592	1.0914	2.1473	2.7673	4.0193	2.8012	4.8888	4.7726	4.4399	2.5618	3.0989	3.0605	2.5146		1.7411	3.0656	2.5245	4.5783
H17	4.2134	2.7877	2.1592	1.0914	2.1473	2.7673	4.0193	2.8010	4.8888	4.4399	4.7726	3.0989	2.5618	2.5146	3.0605	1.7411		2.5245	3.0656	4.5782
H18	5.2382	4.2250	2.7951	2.1742	1.0930	2.1107	2.5795	3.1037	6.2129	5.1699	5.4576	4.7468	4.4157	2.5725	3.1071	3.0656	2.5245		1.7370	3.4611
H19	5.2382	4.2250	2.7951	2.1742	1.0929	2.1107	2.5796	3.1038	6.2130	5.4576	5.1699	4.4158	4.7468	3.1071	2.5726	2.5245	3.0656	1.7370		3.4612
H20	8.2545	6.9663	5.7107	4.4158	3.1960	1.8806	0.9672	2.2804	9.1267	8.4170	8.4171	7.0744	7.0744	5.8810	5.8811	4.5783	4.5782	3.4611	3.4612

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	113.241	C1	C2	H12	109.514
C1	C2	H13	109.514	C2	C1	H9	111.403
C2	C1	H10	111.206	C2	C1	H11	111.206
C2	C3	C4	113.298	C2	C3	H14	109.169
C2	C3	H15	109.169	C3	C2	H12	109.155
C3	C2	H13	109.155	C3	C4	C5	112.551
C3	C4	H16	109.897	C3	C4	H17	109.897
C4	C3	H14	109.495	C4	C3	H15	109.495
C4	C5	C6	113.810	C4	C5	H18	111.263
C4	C5	H19	111.264	C5	C4	H16	109.224
C5	C4	H17	109.224	C5	C6	O7	111.441
C5	C6	O8	126.324	C6	C5	H18	107.400
C6	C5	H19	107.400	C6	O7	H20	106.928
O7	C6	O8	122.235	H9	C1	H10	107.654
H9	C1	H11	107.654	H10	C1	H11	107.530
H12	C2	H13	106.005	H14	C3	H15	105.951
H16	C4	H17	105.821	H18	C5	H19	105.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.137
3	C	-0.120
4	C	-0.126
5	C	-0.260
6	C	0.484
7	O	-0.360
8	O	-0.397
9	H	0.092
10	H	0.077
11	H	0.077
12	H	0.079
13	H	0.079
14	H	0.064
15	H	0.064
16	H	0.089
17	H	0.089
18	H	0.114
19	H	0.114
20	H	0.243

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

	x	y	z	Total
	0.447	-1.469	0.000	1.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.388	3.272	-0.001
y	3.272	-55.882	0.001
z	-0.001	0.001	-49.438

Traceless
	x	y	z
x	5.271	3.272	-0.001
y	3.272	-7.468	0.001
z	-0.001	0.001	2.197

Polar
3z²-r²	4.393
x²-y²	8.493
xy	3.272
xz	-0.001
yz	0.001

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

	x	y	z
x	15.199	0.009	0.000
y	0.009	11.602	-0.000
z	0.000	-0.000	9.628

<r²> (average value of r²) Å²

<r²>	512.026
(<r²>)^1/2	22.628

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

using model chemistry: B3LYP/cc-pVQZ

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: B3LYP/cc-pVQZ

States and conformations

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