CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVTZ

	hartrees
Energy at 0K	-384.100817
Energy at 298.15K	-384.115037
HF Energy	-384.100817
Nuclear repulsion energy	372.198973

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4100	4100	120.06
2	A	3221	3221	96.04
3	A	3210	3210	62.26
4	A	3207	3207	61.92
5	A	3194	3194	0.01
6	A	3177	3177	48.08
7	A	3172	3172	2.50
8	A	3171	3171	16.42
9	A	3151	3151	27.07
10	A	3146	3146	4.61
11	A	3144	3144	52.76
12	A	3130	3130	17.88
13	A	1986	1986	389.57
14	A	1631	1631	7.42
15	A	1621	1621	3.44
16	A	1614	1614	6.08
17	A	1609	1609	0.43
18	A	1606	1606	0.46
19	A	1585	1585	16.85
20	A	1566	1566	47.67
21	A	1540	1540	4.24
22	A	1533	1533	14.35
23	A	1481	1481	42.51
24	A	1443	1443	0.90
25	A	1440	1440	0.02
26	A	1423	1423	3.37
27	A	1401	1401	0.08
28	A	1375	1375	13.13
29	A	1333	1333	0.29
30	A	1276	1276	300.27
31	A	1242	1242	2.32
32	A	1216	1216	29.00
33	A	1130	1130	1.05
34	A	1123	1123	7.18
35	A	1082	1082	4.88
36	A	1053	1053	1.13
37	A	981	981	2.48
38	A	930	930	1.37
39	A	926	926	7.12
40	A	825	825	4.70
41	A	782	782	6.71
42	A	695	695	39.23
43	A	688	688	89.88
44	A	559	559	37.63
45	A	546	546	20.39
46	A	433	433	1.58
47	A	324	324	1.49
48	A	264	264	0.00
49	A	241	241	2.52
50	A	147	147	0.04
51	A	122	122	0.10
52	A	105	105	1.16
53	A	62	62	0.20
54	A	44	44	0.56

Unscaled Zero Point Vibrational Energy (zpe) 41000.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41000.5 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 ROHF/aug-cc-pVTZ

A	B	C
0.25409	0.02173	0.02039

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

Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.060	-0.224	0.000
C2	2.729	0.520	-0.000
C3	1.521	-0.412	0.000
C4	0.189	0.333	-0.000
C5	-1.002	-0.615	0.000
C6	-2.334	0.084	-0.000
O7	-3.345	-0.781	0.000
O8	-2.508	1.254	-0.000
H9	4.895	0.467	-0.000
H10	4.155	-0.857	0.876
H11	4.155	-0.857	-0.876
H12	2.679	1.170	-0.869
H13	2.679	1.170	0.869
H14	1.572	-1.063	0.870
H15	1.572	-1.064	-0.870
H16	0.130	0.981	-0.867
H17	0.130	0.981	0.866
H18	-0.986	-1.269	0.866
H19	-0.986	-1.270	-0.865
H20	-4.156	-0.296	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		1.5249	2.5458	3.9103	5.0769	6.4015	7.4256	6.7320	1.0838	1.0849	1.0849	2.1461	2.1461	2.7657	2.7657	4.2008	4.2008	5.2250	5.2250	8.2166
C2	1.5249		1.5260	2.5464	3.8997	5.0818	6.2114	5.2879	2.1668	2.1672	2.1672	1.0863	1.0863	2.1453	2.1453	2.7780	2.7780	4.2131	4.2131	6.9335
C3	2.5458	1.5260		1.5259	2.5311	3.8872	4.8798	4.3600	3.4867	2.8107	2.8107	2.1448	2.1448	1.0876	1.0876	2.1512	2.1512	2.7870	2.7870	5.6787
C4	3.9103	2.5464	1.5259		1.5221	2.5358	3.7054	2.8504	4.7075	4.2314	4.2314	2.7666	2.7666	2.1489	2.1489	1.0840	1.0840	2.1671	2.1671	4.3910
C5	5.0769	3.8997	2.5311	1.5221		1.5047	2.3487	2.4002	5.9954	5.2360	5.2360	4.1821	4.1821	2.7541	2.7540	2.1399	2.1399	1.0851	1.0851	3.1706
C6	6.4015	5.0818	3.8872	2.5358	1.5047		1.3303	1.1826	7.2394	6.6150	6.6150	5.2024	5.2024	4.1636	4.1636	2.7617	2.7617	2.0976	2.0976	1.8615
O7	7.4256	6.2114	4.8798	3.7054	2.3487	1.3303		2.2002	8.3338	7.5508	7.5508	6.3911	6.3911	5.0015	5.0015	3.9911	3.9911	2.5598	2.5598	0.9453
O8	6.7320	5.2879	4.3600	2.8504	2.4002	1.1826	2.2002		7.4446	7.0436	7.0436	5.2597	5.2596	4.7724	4.7725	2.7900	2.7898	3.0714	3.0716	2.2629
H9	1.0838	2.1668	3.4867	4.7075	5.9954	7.2394	8.3338	7.4446		1.7517	1.7517	2.4821	2.4821	3.7601	3.7601	4.8704	4.8704	6.1926	6.1926	9.0836
H10	1.0849	2.1672	2.8107	4.2314	5.2360	6.6150	7.5508	7.0436	1.7517		1.7518	3.0548	2.5075	2.5904	3.1237	4.7552	4.4245	5.1569	5.4429	8.3758
H11	1.0849	2.1672	2.8107	4.2314	5.2360	6.6150	7.5508	7.0436	1.7517	1.7518		2.5075	3.0548	3.1237	2.5904	4.4245	4.7552	5.4429	5.1569	8.3759
H12	2.1461	1.0863	2.1448	2.7666	4.1821	5.2024	6.3911	5.2597	2.4821	3.0548	2.5075		1.7379	3.0392	2.4927	2.5559	3.0894	4.7318	4.4025	7.0446
H13	2.1461	1.0863	2.1448	2.7666	4.1821	5.2024	6.3911	5.2596	2.4821	2.5075	3.0548	1.7379		2.4927	3.0392	3.0894	2.5559	4.4025	4.7318	7.0446
H14	2.7657	2.1453	1.0876	2.1489	2.7541	4.1636	5.0015	4.7724	3.7601	2.5904	3.1237	3.0392	2.4927		1.7395	3.0455	2.5021	2.5665	3.0979	5.8451
H15	2.7657	2.1453	1.0876	2.1489	2.7540	4.1636	5.0015	4.7725	3.7601	3.1237	2.5904	2.4927	3.0392	1.7395		2.5021	3.0455	3.0979	2.5665	5.8451
H16	4.2008	2.7780	2.1512	1.0840	2.1399	2.7617	3.9911	2.7900	4.8704	4.7552	4.4245	2.5559	3.0894	3.0455	2.5021		1.7331	3.0511	2.5119	4.5558
H17	4.2008	2.7780	2.1512	1.0840	2.1399	2.7617	3.9911	2.7898	4.8704	4.4245	4.7552	3.0894	2.5559	2.5021	3.0455	1.7331		2.5119	3.0511	4.5557
H18	5.2250	4.2131	2.7870	2.1671	1.0851	2.0976	2.5598	3.0714	6.1926	5.1569	5.4429	4.7318	4.4025	2.5665	3.0979	3.0511	2.5119		1.7307	3.4277
H19	5.2250	4.2131	2.7870	2.1671	1.0851	2.0976	2.5598	3.0716	6.1926	5.4429	5.1569	4.4025	4.7318	3.0979	2.5665	2.5119	3.0511	1.7307		3.4278
H20	8.2166	6.9335	5.6787	4.3910	3.1706	1.8615	0.9453	2.2629	9.0836	8.3758	8.3759	7.0446	7.0446	5.8451	5.8451	4.5558	4.5557	3.4277	3.4278

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	113.116	C1	C2	H12	109.399
C1	C2	H13	109.399	C2	C1	H9	111.197
C2	C1	H10	111.160	C2	C1	H11	111.160
C2	C3	C4	113.101	C2	C3	H14	109.178
C2	C3	H15	109.178	C3	C2	H12	109.225
C3	C2	H13	109.225	C3	C4	C5	112.283
C3	C4	H16	109.873	C3	C4	H17	109.873
C4	C3	H14	109.476	C4	C3	H15	109.476
C4	C5	C6	113.812	C4	C5	H18	111.334
C4	C5	H19	111.335	C5	C4	H16	109.236
C5	C4	H17	109.237	C5	C6	O7	111.742
C5	C6	O8	126.136	C6	C5	H18	107.069
C6	C5	H19	107.069	C6	O7	H20	108.590
O7	C6	O8	122.122	H9	C1	H10	107.741
H9	C1	H11	107.741	H10	C1	H11	107.672
H12	C2	H13	106.245	H14	C3	H15	106.197
H16	C4	H17	106.148	H18	C5	H19	105.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.010
2	C	-0.478
3	C	-0.270
4	C	-0.255
5	C	-0.103
6	C	0.405
7	O	-0.447
8	O	-0.786
9	H	0.279
10	H	0.266
11	H	0.266
12	H	0.242
13	H	0.242
14	H	0.261
15	H	0.261
16	H	0.230
17	H	0.230
18	H	0.218
19	H	0.218
20	H	0.230

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

	x	y	z	Total
	0.497	-1.657	0.000	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.301	3.717	0.008
y	3.717	-56.004	0.001
z	0.008	0.001	-49.054

Traceless
	x	y	z
x	5.227	3.717	0.008
y	3.717	-7.826	0.001
z	0.008	0.001	2.599

Polar
3z²-r²	5.197
x²-y²	8.702
xy	3.717
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>	507.817
(<r²>)^1/2	22.535

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

using model chemistry: ROHF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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