CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-385.393371
Energy at 298.15K	-385.407197
HF Energy	-384.030192
Nuclear repulsion energy	370.469456

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3575	51.06
2	A	3166	2998	32.93
3	A	3164	2996	58.66
4	A	3153	2987	29.11
5	A	3132	2967	3.72
6	A	3124	2958	12.99
7	A	3099	2935	4.37
8	A	3096	2932	33.98
9	A	3087	2924	1.56
10	A	3076	2913	46.24
11	A	3074	2912	14.53
12	A	3057	2895	13.04
13	A	1842	1744	224.96
14	A	1549	1467	12.55
15	A	1541	1460	10.18
16	A	1538	1457	4.14
17	A	1528	1447	0.82
18	A	1524	1444	0.19
19	A	1500	1421	17.75
20	A	1457	1380	47.30
21	A	1449	1372	12.72
22	A	1429	1354	11.01
23	A	1384	1311	22.13
24	A	1366	1294	1.01
25	A	1361	1289	0.00
26	A	1333	1262	3.82
27	A	1322	1252	0.02
28	A	1279	1211	44.96
29	A	1255	1189	0.04
30	A	1190	1127	204.59
31	A	1163	1102	0.91
32	A	1151	1090	58.02
33	A	1110	1051	5.99
34	A	1099	1041	7.23
35	A	1055	999	14.79
36	A	997	944	0.26
37	A	942	892	4.03
38	A	896	848	1.78
39	A	874	828	5.93
40	A	775	734	4.81
41	A	730	692	16.27
42	A	683	647	99.71
43	A	647	613	28.70
44	A	532	503	26.38
45	A	518	491	23.62
46	A	413	391	0.87
47	A	312	296	2.01
48	A	253	239	0.00
49	A	231	219	1.85
50	A	141	133	0.01
51	A	109	103	0.18
52	A	98	93	0.74
53	A	60	57	0.05
54	A	33	32	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39335.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 37254.2 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 MP2=FULL/6-311G*

A	B	C
0.24655	0.02180	0.02041

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.054	-0.219	0.000
C2	2.721	0.524	-0.000
C3	1.520	-0.418	0.000
C4	0.186	0.322	-0.000
C5	-1.000	-0.631	0.000
C6	-2.324	0.086	-0.000
O7	-3.356	-0.791	0.000
O8	-2.486	1.284	-0.000
H9	4.899	0.473	-0.000
H10	4.145	-0.858	0.883
H11	4.145	-0.858	-0.883
H12	2.662	1.178	-0.878
H13	2.662	1.179	0.877
H14	1.576	-1.074	0.879
H15	1.576	-1.074	-0.878
H16	0.123	0.977	-0.875
H17	0.123	0.978	0.874
H18	-0.977	-1.292	0.873
H19	-0.977	-1.293	-0.873
H20	-4.165	-0.262	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		1.5258	2.5411	3.9051	5.0703	6.3849	7.4311	6.7106	1.0927	1.0934	1.0934	2.1584	2.1584	2.7643	2.7643	4.2004	4.2004	5.2174	5.2174	8.2192
C2	1.5258		1.5262	2.5430	3.8964	5.0641	6.2173	5.2628	2.1787	2.1714	2.1714	1.0961	1.0961	2.1532	2.1532	2.7782	2.7782	4.2118	4.2118	6.9314
C3	2.5411	1.5262		1.5253	2.5292	3.8771	4.8900	4.3531	3.4944	2.8037	2.8037	2.1499	2.1499	1.0977	1.0977	2.1592	2.1592	2.7864	2.7864	5.6878
C4	3.9051	2.5430	1.5253		1.5216	2.5212	3.7124	2.8406	4.7155	4.2238	4.2238	2.7632	2.7632	2.1565	2.1565	1.0947	1.0947	2.1730	2.1730	4.3906
C5	5.0703	3.8964	2.5292	1.5216		1.5058	2.3609	2.4245	6.0017	5.2248	5.2248	4.1783	4.1783	2.7572	2.7572	2.1482	2.1482	1.0956	1.0956	3.1869
C6	6.3849	5.0641	3.8771	2.5212	1.5058		1.3539	1.2091	7.2336	6.5965	6.5965	5.1796	5.1796	4.1623	4.1623	2.7476	2.7475	2.1159	2.1159	1.8741
O7	7.4311	6.2173	4.8900	3.7124	2.3609	1.3539		2.2497	8.3510	7.5523	7.5523	6.3925	6.3925	5.0169	5.0169	3.9993	3.9993	2.5829	2.5829	0.9672
O8	6.7106	5.2628	4.3531	2.8406	2.4245	1.2091	2.2497		7.4302	7.0241	7.0241	5.2242	5.2241	4.7783	4.7784	2.7695	2.7693	3.1113	3.1114	2.2826
H9	1.0927	2.1787	3.4944	4.7155	6.0017	7.2336	8.3510	7.4302		1.7660	1.7660	2.5043	2.5043	3.7694	3.7694	4.8815	4.8815	6.1975	6.1976	9.0945
H10	1.0934	2.1714	2.8037	4.2238	5.2248	6.5965	7.5523	7.0241	1.7660		1.7661	3.0727	2.5184	2.5779	3.1222	4.7568	4.4202	5.1401	5.4318	8.3781
H11	1.0934	2.1714	2.8037	4.2238	5.2248	6.5965	7.5523	7.0241	1.7660	1.7661		2.5184	3.0727	3.1222	2.5779	4.4202	4.7568	5.4318	5.1401	8.3781
H12	2.1584	1.0961	2.1499	2.7632	4.1783	5.1796	6.3925	5.2242	2.5043	3.0727	2.5184		1.7547	3.0554	2.5006	2.5470	3.0913	4.7346	4.3991	7.0332
H13	2.1584	1.0961	2.1499	2.7632	4.1783	5.1796	6.3925	5.2241	2.5043	2.5184	3.0727	1.7547		2.5006	3.0554	3.0913	2.5470	4.3991	4.7346	7.0331
H14	2.7643	2.1532	1.0977	2.1565	2.7572	4.1623	5.0169	4.7783	3.7694	2.5779	3.1222	3.0554	2.5006		1.7567	3.0642	2.5134	2.5622	3.1036	5.8644
H15	2.7643	2.1532	1.0977	2.1565	2.7572	4.1623	5.0169	4.7784	3.7694	3.1222	2.5779	2.5006	3.0554	1.7567		2.5134	3.0642	3.1036	2.5622	5.8645
H16	4.2004	2.7782	2.1592	1.0947	2.1482	2.7476	3.9993	2.7695	4.8815	4.7568	4.4202	2.5470	3.0913	3.0642	2.5134		1.7488	3.0689	2.5228	4.5493
H17	4.2004	2.7782	2.1592	1.0947	2.1482	2.7475	3.9993	2.7693	4.8815	4.4202	4.7568	3.0913	2.5470	2.5134	3.0642	1.7488		2.5228	3.0689	4.5492
H18	5.2174	4.2118	2.7864	2.1730	1.0956	2.1159	2.5829	3.1113	6.1975	5.1401	5.4318	4.7346	4.3991	2.5622	3.1036	3.0689	2.5228		1.7463	3.4627
H19	5.2174	4.2118	2.7864	2.1730	1.0956	2.1159	2.5829	3.1114	6.1976	5.4318	5.1401	4.3991	4.7346	3.1036	2.5622	2.5228	3.0689	1.7463		3.4627
H20	8.2192	6.9314	5.6878	4.3906	3.1869	1.8741	0.9672	2.2826	9.0945	8.3781	8.3781	7.0332	7.0331	5.8644	5.8645	4.5493	4.5492	3.4627	3.4627

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	112.740	C1	C2	H12	109.733
C1	C2	H13	109.733	C2	C1	H9	111.554
C2	C1	H10	110.925	C2	C1	H11	110.925
C2	C3	C4	112.894	C2	C3	H14	109.206
C2	C3	H15	109.206	C3	C2	H12	109.041
C3	C2	H13	109.041	C3	C4	C5	112.215
C3	C4	H16	109.910	C3	C4	H17	109.910
C4	C3	H14	109.515	C4	C3	H15	109.515
C4	C5	C6	112.774	C4	C5	H18	111.209
C4	C5	H19	111.209	C5	C4	H16	109.294
C5	C4	H17	109.294	C5	C6	O7	111.189
C5	C6	O8	126.164	C6	C5	H18	107.817
C6	C5	H19	107.817	C6	O7	H20	106.497
O7	C6	O8	122.646	H9	C1	H10	107.772
H9	C1	H11	107.772	H10	C1	H11	107.728
H12	C2	H13	106.347	H14	C3	H15	106.289
H16	C4	H17	106.025	H18	C5	H19	105.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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