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	-383.950739
Energy at 298.15K	-383.964934
HF Energy	-383.950739
Nuclear repulsion energy	371.535838

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	4056	3612	113.55
2	A	3268	2910	112.95
3	A	3262	2904	61.04
4	A	3258	2901	45.76
5	A	3241	2886	0.00
6	A	3222	2869	20.17
7	A	3222	2869	46.03
8	A	3214	2862	5.41
9	A	3198	2848	5.03
10	A	3197	2847	30.74
11	A	3191	2841	50.55
12	A	3177	2829	17.20
13	A	2031	1809	364.94
14	A	1657	1475	3.67
15	A	1647	1467	3.34
16	A	1644	1464	5.17
17	A	1636	1457	1.24
18	A	1635	1456	0.55
19	A	1613	1436	19.36
20	A	1589	1415	53.49
21	A	1568	1396	1.75
22	A	1556	1385	17.61
23	A	1500	1336	43.04
24	A	1459	1299	0.99
25	A	1455	1296	0.10
26	A	1444	1286	0.96
27	A	1414	1259	0.05
28	A	1391	1238	22.06
29	A	1345	1197	0.25
30	A	1298	1156	301.00
31	A	1251	1114	2.86
32	A	1228	1093	15.47
33	A	1140	1015	1.07
34	A	1133	1009	5.64
35	A	1093	973	5.10
36	A	1063	946	1.59
37	A	991	882	2.81
38	A	940	837	1.13
39	A	932	830	9.02
40	A	829	738	7.00
41	A	785	699	8.14
42	A	708	630	120.17
43	A	695	619	44.92
44	A	563	501	29.47
45	A	547	487	22.37
46	A	434	387	1.65
47	A	325	290	1.73
48	A	265	236	0.00
49	A	243	216	2.56
50	A	149	133	0.03
51	A	123	109	0.13
52	A	105	94	1.02
53	A	64	57	0.12
54	A	46	41	0.41

Unscaled Zero Point Vibrational Energy (zpe) 41517.7 cm^-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 36967.3 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
0.25251	0.02170	0.02035

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	4.065	-0.221	0.000
C2	2.730	0.523	-0.000
C3	1.523	-0.416	0.000
C4	0.187	0.329	-0.000
C5	-1.005	-0.623	0.000
C6	-2.335	0.084	-0.000
O7	-3.351	-0.778	0.000
O8	-2.504	1.260	-0.000
H9	4.901	0.471	-0.000
H10	4.161	-0.855	0.877
H11	4.161	-0.855	-0.877
H12	2.679	1.174	-0.870
H13	2.679	1.174	0.870
H14	1.576	-1.068	0.871
H15	1.576	-1.068	-0.871
H16	0.126	0.978	-0.868
H17	0.126	0.978	0.868
H18	-0.987	-1.279	0.867
H19	-0.987	-1.279	-0.866
H20	-4.162	-0.279	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		1.5282	2.5494	3.9165	5.0858	6.4074	7.4370	6.7334	1.0856	1.0865	1.0865	2.1503	2.1503	2.7694	2.7694	4.2078	4.2078	5.2340	5.2340	8.2270
C2	1.5282		1.5297	2.5505	3.9073	5.0846	6.2193	5.2855	2.1712	2.1715	2.1715	1.0878	1.0878	2.1499	2.1499	2.7825	2.7825	4.2214	4.2214	6.9387
C3	2.5494	1.5297		1.5294	2.5364	3.8905	4.8876	4.3615	3.4926	2.8142	2.8142	2.1499	2.1499	1.0890	1.0890	2.1559	2.1559	2.7923	2.7923	5.6865
C4	3.9165	2.5505	1.5294		1.5257	2.5343	3.7076	2.8474	4.7158	4.2379	4.2379	2.7715	2.7715	2.1536	2.1536	1.0856	1.0856	2.1715	2.1715	4.3914
C5	5.0858	3.9073	2.5364	1.5257		1.5067	2.3514	2.4069	6.0065	5.2447	5.2447	4.1905	4.1905	2.7600	2.7600	2.1440	2.1440	1.0868	1.0868	3.1757
C6	6.4074	5.0846	3.8905	2.5343	1.5067		1.3327	1.1879	7.2465	6.6219	6.6219	5.2047	5.2047	4.1694	4.1694	2.7587	2.7586	2.1038	2.1038	1.8624
O7	7.4370	6.2193	4.8876	3.7076	2.3514	1.3327		2.2076	8.3462	7.5634	7.5634	6.3980	6.3980	5.0121	5.0121	3.9912	3.9912	2.5670	2.5670	0.9522
O8	6.7334	5.2855	4.3615	2.8474	2.4069	1.1879	2.2076		7.4464	7.0467	7.0468	5.2561	5.2560	4.7772	4.7772	2.7836	2.7834	3.0817	3.0818	2.2624
H9	1.0856	2.1712	3.4926	4.7158	6.0065	7.2465	8.3462	7.4464		1.7541	1.7541	2.4873	2.4873	3.7659	3.7659	4.8794	4.8794	6.2037	6.2037	9.0938
H10	1.0865	2.1715	2.8142	4.2379	5.2447	6.6219	7.5634	7.0467	1.7541		1.7542	3.0603	2.5124	2.5934	3.1274	4.7628	4.4316	5.1655	5.4518	8.3885
H11	1.0865	2.1715	2.8142	4.2379	5.2447	6.6219	7.5634	7.0468	1.7541	1.7542		2.5124	3.0603	3.1274	2.5934	4.4316	4.7628	5.4518	5.1655	8.3886
H12	2.1503	1.0878	2.1499	2.7715	4.1905	5.2047	6.3980	5.2561	2.4873	3.0603	2.5124		1.7405	3.0453	2.4984	2.5606	3.0948	4.7409	4.4114	7.0476
H13	2.1503	1.0878	2.1499	2.7715	4.1905	5.2047	6.3980	5.2560	2.4873	2.5124	3.0603	1.7405		2.4984	3.0453	3.0948	2.5606	4.4113	4.7409	7.0476
H14	2.7694	2.1499	1.0890	2.1536	2.7600	4.1694	5.0121	4.7772	3.7659	2.5934	3.1274	3.0453	2.4984		1.7417	3.0514	2.5076	2.5721	3.1039	5.8571
H15	2.7694	2.1499	1.0890	2.1536	2.7600	4.1694	5.0121	4.7772	3.7659	3.1274	2.5934	2.4984	3.0453	1.7417		2.5076	3.0514	3.1039	2.5721	5.8571
H16	4.2078	2.7825	2.1559	1.0856	2.1440	2.7587	3.9912	2.7836	4.8794	4.7628	4.4316	2.5606	3.0948	3.0514	2.5076		1.7357	3.0565	2.5167	4.5519
H17	4.2078	2.7825	2.1559	1.0856	2.1440	2.7586	3.9912	2.7834	4.8794	4.4316	4.7628	3.0948	2.5606	2.5076	3.0514	1.7357		2.5167	3.0565	4.5519
H18	5.2340	4.2214	2.7923	2.1715	1.0868	2.1038	2.5670	3.0817	6.2037	5.1655	5.4518	4.7409	4.4113	2.5721	3.1039	3.0565	2.5167		1.7332	3.4393
H19	5.2340	4.2214	2.7923	2.1715	1.0868	2.1038	2.5670	3.0818	6.2037	5.4518	5.1655	4.4114	4.7409	3.1039	2.5721	2.5167	3.0565	1.7332		3.4394
H20	8.2270	6.9387	5.6865	4.3914	3.1757	1.8624	0.9522	2.2624	9.0938	8.3885	8.3886	7.0476	7.0476	5.8571	5.8571	4.5519	4.5519	3.4393	3.4394

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	112.964	C1	C2	H12	109.416
C1	C2	H13	109.416	C2	C1	H9	111.208
C2	C1	H10	111.178	C2	C1	H11	111.178
C2	C3	C4	112.972	C2	C3	H14	109.207
C2	C3	H15	109.207	C3	C2	H12	109.281
C3	C2	H13	109.281	C3	C4	C5	112.243
C3	C4	H16	109.907	C3	C4	H17	109.907
C4	C3	H14	109.517	C4	C3	H15	109.517
C4	C5	C6	113.382	C4	C5	H18	111.334
C4	C5	H19	111.334	C5	C4	H16	109.219
C5	C4	H17	109.219	C5	C6	O7	111.665
C5	C6	O8	126.154	C6	C5	H18	107.313
C6	C5	H19	107.313	C6	O7	H20	108.035
O7	C6	O8	122.181	H9	C1	H10	107.719
H9	C1	H11	107.719	H10	C1	H11	107.666
H12	C2	H13	106.262	H14	C3	H15	106.193
H16	C4	H17	106.157	H18	C5	H19	105.759

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.479
2	C	-0.304
3	C	-0.307
4	C	-0.306
5	C	-0.423
6	C	0.756
7	O	-0.703
8	O	-0.559
9	H	0.164
10	H	0.157
11	H	0.157
12	H	0.158
13	H	0.158
14	H	0.153
15	H	0.153
16	H	0.178
17	H	0.178
18	H	0.203
19	H	0.203
20	H	0.464

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

	x	y	z	Total
	0.314	-1.553	0.000	1.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.412	3.168	0.008
y	3.168	-55.854	0.001
z	0.008	0.001	-48.931

Traceless
	x	y	z
x	5.981	3.168	0.008
y	3.168	-8.183	0.001
z	0.008	0.001	2.202

Polar
3z²-r²	4.404
x²-y²	9.443
xy	3.168
xz	0.008
yz	0.001

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>	508.620
(<r²>)^1/2	22.553

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)