CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-71.355131
Energy at 298.15K	-71.369238
HF Energy	-71.355131
Nuclear repulsion energy	207.436772

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4084	3690	96.17
2	A	3259	2944	123.87
3	A	3241	2928	90.02
4	A	3240	2927	83.39
5	A	3233	2921	3.07
6	A	3208	2898	59.32
7	A	3207	2897	19.24
8	A	3205	2895	3.76
9	A	3184	2876	5.93
10	A	3176	2870	13.24
11	A	3170	2864	95.91
12	A	3160	2854	18.79
13	A	1975	1784	409.08
14	A	1643	1484	4.94
15	A	1634	1476	3.40
16	A	1629	1471	5.67
17	A	1622	1465	1.04
18	A	1620	1463	0.37
19	A	1602	1447	12.82
20	A	1576	1424	47.69
21	A	1552	1402	4.23
22	A	1538	1389	16.20
23	A	1480	1337	39.86
24	A	1444	1304	1.19
25	A	1441	1302	0.00
26	A	1427	1289	0.91
27	A	1400	1264	0.00
28	A	1375	1242	28.88
29	A	1330	1202	0.35
30	A	1281	1157	310.50
31	A	1239	1120	1.88
32	A	1214	1097	22.82
33	A	1130	1021	1.38
34	A	1122	1014	6.06
35	A	1083	978	4.08
36	A	1046	945	1.37
37	A	976	882	1.62
38	A	926	837	0.68
39	A	918	829	6.93
40	A	817	738	6.37
41	A	774	700	6.52
42	A	695	628	120.04
43	A	685	619	42.44
44	A	559	505	30.94
45	A	538	486	21.83
46	A	427	386	1.42
47	A	321	290	1.86
48	A	259	234	0.00
49	A	238	215	2.46
50	A	144	130	0.04
51	A	116	105	0.13
52	A	103	93	1.02
53	A	62	56	0.21
54	A	37	34	0.43

Unscaled Zero Point Vibrational Energy (zpe) 41180.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 37202.3 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 HF/CEP-121G*

A	B	C
0.25011	0.02146	0.02012

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.086	-0.225	0.000
C2	2.746	0.526	-0.000
C3	1.531	-0.416	0.000
C4	0.191	0.336	-0.000
C5	-1.005	-0.624	0.000
C6	-2.347	0.084	-0.000
O7	-3.369	-0.787	0.000
O8	-2.526	1.265	-0.000
H9	4.924	0.468	-0.000
H10	4.181	-0.860	0.879
H11	4.181	-0.860	-0.879
H12	2.697	1.177	-0.873
H13	2.696	1.178	0.872
H14	1.584	-1.068	0.873
H15	1.584	-1.069	-0.873
H16	0.130	0.985	-0.870
H17	0.130	0.985	0.870
H18	-0.989	-1.279	0.869
H19	-0.989	-1.279	-0.868
H20	-4.178	-0.285	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		1.5362	2.5614	3.9350	5.1062	6.4405	7.4757	6.7772	1.0877	1.0885	1.0885	2.1581	2.1581	2.7808	2.7808	4.2270	4.2270	5.2549	5.2549	8.2638
C2	1.5362		1.5372	2.5620	3.9231	5.1124	6.2542	5.3229	2.1794	2.1803	2.1803	1.0896	1.0896	2.1576	2.1576	2.7944	2.7944	4.2379	4.2379	6.9711
C3	2.5614	1.5372		1.5371	2.5449	3.9110	4.9144	4.3916	3.5061	2.8263	2.8263	2.1583	2.1583	1.0909	1.0909	2.1642	2.1642	2.8018	2.8018	5.7109
C4	3.9350	2.5620	1.5371		1.5333	2.5507	3.7326	2.8711	4.7354	4.2569	4.2569	2.7835	2.7835	2.1618	2.1618	1.0871	1.0871	2.1801	2.1801	4.4127
C5	5.1062	3.9231	2.5449	1.5333		1.5178	2.3696	2.4251	6.0289	5.2648	5.2648	4.2080	4.2080	2.7678	2.7678	2.1526	2.1526	1.0879	1.0879	3.1910
C6	6.4405	5.1124	3.9110	2.5507	1.5178		1.3425	1.1943	7.2819	6.6543	6.6543	5.2343	5.2343	4.1886	4.1886	2.7760	2.7760	2.1114	2.1114	1.8674
O7	7.4757	6.2542	4.9144	3.7326	2.3696	1.3425		2.2185	8.3877	7.6009	7.6009	6.4351	6.4351	5.0369	5.0369	4.0174	4.0174	2.5810	2.5810	0.9520
O8	6.7772	5.3229	4.3916	2.8711	2.4251	1.1943	2.2185		7.4926	7.0896	7.0897	5.2953	5.2952	4.8055	4.8056	2.8087	2.8085	3.0963	3.0965	2.2656
H9	1.0877	2.1794	3.5061	4.7354	6.0289	7.2819	8.3877	7.4926		1.7574	1.7574	2.4956	2.4956	3.7790	3.7790	4.8999	4.8999	6.2265	6.2265	9.1333
H10	1.0885	2.1803	2.8263	4.2569	5.2648	6.6543	7.6009	7.0896	1.7574		1.7578	3.0693	2.5207	2.6053	3.1395	4.7822	4.4510	5.1863	5.4728	8.4243
H11	1.0885	2.1803	2.8263	4.2569	5.2648	6.6543	7.6009	7.0897	1.7574	1.7578		2.5207	3.0693	3.1395	2.6053	4.4510	4.7822	5.4728	5.1863	8.4243
H12	2.1581	1.0896	2.1583	2.7835	4.2080	5.2343	6.4351	5.2953	2.4956	3.0693	2.5207		1.7446	3.0541	2.5063	2.5737	3.1079	4.7587	4.4288	7.0823
H13	2.1581	1.0896	2.1583	2.7835	4.2080	5.2343	6.4351	5.2952	2.4956	2.5207	3.0693	1.7446		2.5063	3.0541	3.1079	2.5737	4.4288	4.7587	7.0822
H14	2.7808	2.1576	1.0909	2.1618	2.7678	4.1886	5.0369	4.8055	3.7790	2.6053	3.1395	3.0541	2.5063		1.7459	3.0604	2.5157	2.5811	3.1137	5.8798
H15	2.7808	2.1576	1.0909	2.1618	2.7678	4.1886	5.0369	4.8056	3.7790	3.1395	2.6053	2.5063	3.0541	1.7459		2.5157	3.0604	3.1137	2.5811	5.8798
H16	4.2270	2.7944	2.1642	1.0871	2.1526	2.7760	4.0174	2.8087	4.8999	4.7822	4.4510	2.5737	3.1079	3.0604	2.5157		1.7398	3.0657	2.5251	4.5748
H17	4.2270	2.7944	2.1642	1.0871	2.1526	2.7760	4.0174	2.8085	4.8999	4.4510	4.7822	3.1079	2.5737	2.5157	3.0604	1.7398		2.5251	3.0657	4.5747
H18	5.2549	4.2379	2.8018	2.1801	1.0879	2.1114	2.5810	3.0963	6.2265	5.1863	5.4728	4.7587	4.4288	2.5811	3.1137	3.0657	2.5251		1.7373	3.4514
H19	5.2549	4.2379	2.8018	2.1801	1.0879	2.1114	2.5810	3.0965	6.2265	5.4728	5.1863	4.4288	4.7587	3.1137	2.5811	2.5251	3.0657	1.7373		3.4515
H20	8.2638	6.9711	5.7109	4.4127	3.1910	1.8674	0.9520	2.2656	9.1333	8.4243	8.4243	7.0823	7.0822	5.8798	5.8798	4.5748	4.5747	3.4514	3.4515

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	112.899	C1	C2	H12	109.371
C1	C2	H13	109.371	C2	C1	H9	111.165
C2	C1	H10	111.192	C2	C1	H11	111.192
C2	C3	C4	112.895	C2	C3	H14	109.188
C2	C3	H15	109.188	C3	C2	H12	109.312
C3	C2	H13	109.312	C3	C4	C5	111.961
C3	C4	H16	109.929	C3	C4	H17	109.929
C4	C3	H14	109.527	C4	C3	H15	109.527
C4	C5	C6	113.436	C4	C5	H18	111.416
C4	C5	H19	111.416	C5	C4	H16	109.280
C5	C4	H17	109.280	C5	C6	O7	111.731
C5	C6	O8	126.394	C6	C5	H18	107.096
C6	C5	H19	107.096	C6	O7	H20	107.732
O7	C6	O8	121.875	H9	C1	H10	107.711
H9	C1	H11	107.711	H10	C1	H11	107.699
H12	C2	H13	106.365	H14	C3	H15	106.302
H16	C4	H17	106.298	H18	C5	H19	105.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	C	-0.231
3	C	-0.307
4	C	-0.279
5	C	-0.396
6	C	0.462
7	O	-0.557
8	O	-0.418
9	H	0.173
10	H	0.151
11	H	0.151
12	H	0.144
13	H	0.144
14	H	0.140
15	H	0.140
16	H	0.163
17	H	0.163
18	H	0.194
19	H	0.194
20	H	0.470

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

	x	y	z	Total
	0.445	-1.591	0.000	1.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.023	3.404	-0.000
y	3.404	-56.323	0.001
z	-0.000	0.001	-49.004

Traceless
	x	y	z
x	5.641	3.404	-0.000
y	3.404	-8.310	0.001
z	-0.000	0.001	2.669

Polar
3z²-r²	5.338
x²-y²	9.301
xy	3.404
xz	-0.000
yz	0.001

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

	x	y	z
x	12.232	-0.008	0.000
y	-0.008	10.132	-0.000
z	0.000	-0.000	8.633

<r²> (average value of r²) Å²

<r²>	405.851
(<r²>)^1/2	20.146

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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