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	-383.974339
Energy at 298.15K	-383.988544
HF Energy	-383.974339
Nuclear repulsion energy	371.619811

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	4131	3530	114.41
2	A	3251	2778	108.39
3	A	3245	2773	59.35
4	A	3241	2770	46.23
5	A	3225	2756	0.01
6	A	3206	2739	20.02
7	A	3203	2737	47.27
8	A	3196	2731	3.81
9	A	3182	2719	5.08
10	A	3177	2715	27.81
11	A	3172	2711	53.70
12	A	3158	2698	16.89
13	A	2028	1733	364.20
14	A	1640	1402	4.25
15	A	1631	1394	4.48
16	A	1627	1391	5.25
17	A	1619	1384	1.53
18	A	1618	1383	0.32
19	A	1596	1364	28.87
20	A	1579	1350	55.31
21	A	1554	1328	3.30
22	A	1544	1320	17.05
23	A	1491	1274	43.97
24	A	1449	1238	0.95
25	A	1444	1234	0.09
26	A	1433	1224	1.30
27	A	1404	1200	0.07
28	A	1379	1179	24.60
29	A	1336	1141	0.22
30	A	1293	1105	288.74
31	A	1242	1062	2.96
32	A	1222	1045	15.61
33	A	1136	971	1.16
34	A	1129	965	5.23
35	A	1089	930	5.02
36	A	1056	903	1.56
37	A	987	844	3.35
38	A	937	801	1.31
39	A	928	793	9.25
40	A	826	706	6.83
41	A	782	668	8.29
42	A	703	601	116.60
43	A	695	594	45.17
44	A	561	479	30.66
45	A	547	468	22.19
46	A	435	371	1.68
47	A	325	278	1.65
48	A	265	226	0.00
49	A	242	207	2.63
50	A	148	126	0.03
51	A	123	105	0.12
52	A	105	90	1.07
53	A	63	54	0.10
54	A	46	40	0.47

Unscaled Zero Point Vibrational Energy (zpe) 41321.0 cm^-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 35312.9 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 ROHF/6-31G**

A	B	C
0.25268	0.02170	0.02036

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	-0.220	0.000
C2	2.730	0.523	-0.000
C3	1.523	-0.416	0.000
C4	0.187	0.328	-0.000
C5	-1.005	-0.623	0.000
C6	-2.335	0.084	-0.000
O7	-3.351	-0.777	0.000
O8	-2.502	1.260	-0.000
H9	4.900	0.473	-0.000
H10	4.161	-0.854	0.878
H11	4.161	-0.855	-0.877
H12	2.678	1.173	-0.871
H13	2.678	1.174	0.870
H14	1.576	-1.068	0.871
H15	1.576	-1.069	-0.871
H16	0.125	0.977	-0.868
H17	0.125	0.978	0.868
H18	-0.989	-1.279	0.867
H19	-0.989	-1.280	-0.867
H20	-4.159	-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		1.5277	2.5495	3.9162	5.0859	6.4069	7.4366	6.7312	1.0857	1.0867	1.0867	2.1502	2.1502	2.7698	2.7698	4.2079	4.2079	5.2359	5.2359	8.2242
C2	1.5277		1.5294	2.5503	3.9070	5.0838	6.2182	5.2833	2.1707	2.1713	2.1713	1.0882	1.0882	2.1499	2.1499	2.7827	2.7827	4.2225	4.2225	6.9358
C3	2.5495	1.5294		1.5289	2.5364	3.8900	4.8871	4.3597	3.4924	2.8148	2.8148	2.1497	2.1497	1.0895	1.0895	2.1561	2.1561	2.7939	2.7939	5.6835
C4	3.9162	2.5503	1.5289		1.5252	2.5338	3.7065	2.8458	4.7152	4.2380	4.2380	2.7712	2.7712	2.1535	2.1535	1.0860	1.0860	2.1720	2.1720	4.3887
C5	5.0859	3.9070	2.5364	1.5252		1.5061	2.3508	2.4057	6.0062	5.2455	5.2455	4.1899	4.1899	2.7604	2.7604	2.1435	2.1435	1.0872	1.0872	3.1725
C6	6.4069	5.0838	3.8900	2.5338	1.5061		1.3315	1.1882	7.2454	6.6219	6.6219	5.2036	5.2036	4.1692	4.1693	2.7577	2.7577	2.1026	2.1026	1.8604
O7	7.4366	6.2182	4.8871	3.7065	2.3508	1.3315		2.2069	8.3452	7.5637	7.5637	6.3964	6.3964	5.0120	5.0120	3.9895	3.9895	2.5657	2.5657	0.9480
O8	6.7312	5.2833	4.3597	2.8458	2.4057	1.1882	2.2069		7.4434	7.0452	7.0452	5.2533	5.2532	4.7759	4.7760	2.7812	2.7810	3.0803	3.0804	2.2635
H9	1.0857	2.1707	3.4924	4.7152	6.0062	7.2454	8.3452	7.4434		1.7543	1.7543	2.4869	2.4869	3.7662	3.7662	4.8790	4.8790	6.2052	6.2052	9.0905
H10	1.0867	2.1713	2.8148	4.2380	5.2455	6.6219	7.5637	7.0452	1.7543		1.7545	3.0605	2.5124	2.5941	3.1283	4.7634	4.4321	5.1679	5.4543	8.3861
H11	1.0867	2.1713	2.8148	4.2380	5.2455	6.6219	7.5637	7.0452	1.7543	1.7545		2.5124	3.0605	3.1283	2.5941	4.4321	4.7634	5.4543	5.1679	8.3862
H12	2.1502	1.0882	2.1497	2.7712	4.1899	5.2036	6.3964	5.2533	2.4869	3.0605	2.5124		1.7409	3.0456	2.4985	2.5604	3.0948	4.7419	4.4122	7.0445
H13	2.1502	1.0882	2.1497	2.7712	4.1899	5.2036	6.3964	5.2532	2.4869	2.5124	3.0605	1.7409		2.4985	3.0456	3.0948	2.5604	4.4122	4.7419	7.0445
H14	2.7698	2.1499	1.0895	2.1535	2.7604	4.1692	5.0120	4.7759	3.7662	2.5941	3.1283	3.0456	2.4985		1.7423	3.0521	2.5081	2.5738	3.1057	5.8542
H15	2.7698	2.1499	1.0895	2.1535	2.7604	4.1693	5.0120	4.7760	3.7662	3.1283	2.5941	2.4985	3.0456	1.7423		2.5081	3.0521	3.1057	2.5739	5.8542
H16	4.2079	2.7827	2.1561	1.0860	2.1435	2.7577	3.9895	2.7812	4.8790	4.7634	4.4321	2.5604	3.0948	3.0521	2.5081		1.7359	3.0570	2.5170	4.5492
H17	4.2079	2.7827	2.1561	1.0860	2.1435	2.7577	3.9895	2.7810	4.8790	4.4321	4.7634	3.0948	2.5604	2.5081	3.0521	1.7359		2.5170	3.0570	4.5492
H18	5.2359	4.2225	2.7939	2.1720	1.0872	2.1026	2.5657	3.0803	6.2052	5.1679	5.4543	4.7419	4.4122	2.5738	3.1057	3.0570	2.5170		1.7338	3.4346
H19	5.2359	4.2225	2.7939	2.1720	1.0872	2.1026	2.5657	3.0804	6.2052	5.4543	5.1679	4.4122	4.7419	3.1057	2.5739	2.5170	3.0570	1.7338		3.4347
H20	8.2242	6.9358	5.6835	4.3887	3.1725	1.8604	0.9480	2.2635	9.0905	8.3861	8.3862	7.0445	7.0445	5.8542	5.8542	4.5492	4.5492	3.4346	3.4347

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	113.020	C1	C2	H12	109.415
C1	C2	H13	109.414	C2	C1	H9	111.195
C2	C1	H10	111.183	C2	C1	H11	111.183
C2	C3	C4	112.999	C2	C3	H14	109.203
C2	C3	H15	109.203	C3	C2	H12	109.263
C3	C2	H13	109.263	C3	C4	C5	112.297
C3	C4	H16	109.927	C3	C4	H17	109.927
C4	C3	H14	109.515	C4	C3	H15	109.515
C4	C5	C6	113.411	C4	C5	H18	111.388
C4	C5	H19	111.389	C5	C4	H16	109.190
C5	C4	H17	109.190	C5	C6	O7	111.733
C5	C6	O8	126.073	C6	C5	H18	107.238
C6	C5	H19	107.238	C6	O7	H20	108.225
O7	C6	O8	122.193	H9	C1	H10	107.722
H9	C1	H11	107.722	H10	C1	H11	107.663
H12	C2	H13	106.240	H14	C3	H15	106.177
H16	C4	H17	106.116	H18	C5	H19	105.761

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.333
2	C	-0.215
3	C	-0.213
4	C	-0.209
5	C	-0.317
6	C	0.753
7	O	-0.604
8	O	-0.561
9	H	0.115
10	H	0.110
11	H	0.110
12	H	0.111
13	H	0.111
14	H	0.106
15	H	0.106
16	H	0.131
17	H	0.131
18	H	0.155
19	H	0.155
20	H	0.359

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

	x	y	z	Total
	0.317	-1.586	0.000	1.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.248	3.251	0.008
y	3.251	-55.730	0.001
z	0.008	0.001	-48.900

Traceless
	x	y	z
x	6.067	3.251	0.008
y	3.251	-8.156	0.001
z	0.008	0.001	2.088

Polar
3z²-r²	4.177
x²-y²	9.482
xy	3.251
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>	508.388
(<r²>)^1/2	22.547

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)