CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-385.203516
Energy at 298.15K	-385.217242
HF Energy	-383.977858
Nuclear repulsion energy	369.675891

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3563	72.45
2	A	3207	3016	33.59
3	A	3203	3013	51.06
4	A	3188	2999	32.55
5	A	3168	2980	4.53
6	A	3160	2972	16.11
7	A	3134	2948	5.54
8	A	3127	2941	32.84
9	A	3118	2933	1.45
10	A	3110	2926	35.38
11	A	3106	2922	30.61
12	A	3087	2903	15.85
13	A	1809	1701	247.21
14	A	1553	1461	7.71
15	A	1544	1452	2.85
16	A	1543	1452	7.96
17	A	1534	1442	0.49
18	A	1530	1439	0.22
19	A	1504	1415	12.91
20	A	1458	1372	24.83
21	A	1454	1368	13.85
22	A	1436	1351	18.00
23	A	1383	1301	44.86
24	A	1356	1276	1.04
25	A	1348	1268	0.06
26	A	1320	1242	11.89
27	A	1316	1238	0.00
28	A	1276	1200	3.20
29	A	1257	1182	0.09
30	A	1180	1110	103.50
31	A	1154	1086	0.58
32	A	1142	1074	167.82
33	A	1112	1046	13.07
34	A	1098	1033	14.13
35	A	1055	992	19.39
36	A	993	934	0.23
37	A	942	886	1.51
38	A	890	837	1.47
39	A	873	821	3.18
40	A	781	735	1.45
41	A	744	700	4.87
42	A	642	604	95.43
43	A	632	595	22.59
44	A	517	487	30.44
45	A	513	483	24.07
46	A	411	386	0.83
47	A	311	292	2.19
48	A	254	239	0.01
49	A	227	214	1.91
50	A	135	127	0.03
51	A	104	98	0.18
52	A	98	92	0.80
53	A	56	53	0.24
54	A	22	21	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39450.2 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 37106.9 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 MP2/6-31+G**

A	B	C
0.24446	0.02173	0.02033

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.057	-0.225	0.000
C2	2.728	0.523	-0.000
C3	1.523	-0.414	0.000
C4	0.190	0.329	-0.000
C5	-0.996	-0.625	0.000
C6	-2.325	0.084	-0.000
O7	-3.361	-0.806	0.000
O8	-2.500	1.292	-0.000
H9	4.902	0.464	-0.000
H10	4.143	-0.862	0.882
H11	4.143	-0.863	-0.882
H12	2.673	1.175	-0.877
H13	2.673	1.175	0.876
H14	1.576	-1.067	0.878
H15	1.577	-1.067	-0.877
H16	0.129	0.980	-0.875
H17	0.129	0.981	0.874
H18	-0.975	-1.283	0.873
H19	-0.975	-1.283	-0.873
H20	-4.176	-0.275	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		1.5256	2.5410	3.9065	5.0693	6.3897	7.4404	6.7303	1.0902	1.0911	1.0911	2.1557	2.1557	2.7627	2.7627	4.2012	4.2012	5.2154	5.2155	8.2332
C2	1.5256		1.5263	2.5451	3.8972	5.0721	6.2319	5.2840	2.1749	2.1679	2.1679	1.0938	1.0938	2.1508	2.1508	2.7800	2.7800	4.2113	4.2113	6.9499
C3	2.5410	1.5263		1.5259	2.5283	3.8802	4.8995	4.3698	3.4909	2.8004	2.8004	2.1481	2.1481	1.0955	1.0955	2.1571	2.1571	2.7852	2.7852	5.7008
C4	3.9065	2.5451	1.5259		1.5224	2.5272	3.7277	2.8573	4.7137	4.2215	4.2215	2.7652	2.7652	2.1544	2.1544	1.0924	1.0924	2.1720	2.1720	4.4077
C5	5.0693	3.8972	2.5283	1.5224		1.5057	2.3712	2.4364	5.9979	5.2198	5.2198	4.1796	4.1796	2.7542	2.7542	2.1468	2.1468	1.0934	1.0934	3.1988
C6	6.3897	5.0721	3.8802	2.5272	1.5057		1.3650	1.2214	7.2370	6.5960	6.5960	5.1900	5.1900	4.1613	4.1613	2.7554	2.7554	2.1101	2.1101	1.8853
O7	7.4404	6.2319	4.8995	3.7277	2.3712	1.3650		2.2679	8.3595	7.5554	7.5554	6.4102	6.4103	5.0213	5.0213	4.0166	4.0167	2.5849	2.5849	0.9729
O8	6.7303	5.2840	4.3698	2.8573	2.4364	1.2214	2.2679		7.4480	7.0389	7.0390	5.2474	5.2473	4.7910	4.7911	2.7881	2.7879	3.1177	3.1178	2.2948
H9	1.0902	2.1749	3.4909	4.7137	5.9979	7.2370	8.3595	7.4480		1.7640	1.7640	2.4990	2.4990	3.7647	3.7647	4.8799	4.8799	6.1927	6.1927	9.1079
H10	1.0911	2.1679	2.8004	4.2215	5.2198	6.5960	7.5554	7.0389	1.7640		1.7636	3.0668	2.5127	2.5747	3.1185	4.7533	4.4168	5.1350	5.4266	8.3861
H11	1.0911	2.1679	2.8004	4.2215	5.2198	6.5960	7.5554	7.0390	1.7640	1.7636		2.5127	3.0668	3.1185	2.5747	4.4168	4.7533	5.4265	5.1350	8.3861
H12	2.1557	1.0938	2.1481	2.7652	4.1796	5.1900	6.4102	5.2474	2.4990	3.0668	2.5127		1.7531	3.0507	2.4959	2.5510	3.0942	4.7335	4.3984	7.0550
H13	2.1557	1.0938	2.1481	2.7652	4.1796	5.1900	6.4103	5.2473	2.4990	2.5127	3.0668	1.7531		2.4959	3.0507	3.0942	2.5510	4.3984	4.7335	7.0550
H14	2.7627	2.1508	1.0955	2.1544	2.7542	4.1613	5.0213	4.7910	3.7647	2.5747	3.1185	3.0507	2.4959		1.7554	3.0593	2.5077	2.5604	3.1016	5.8727
H15	2.7627	2.1508	1.0955	2.1544	2.7542	4.1613	5.0213	4.7911	3.7647	3.1185	2.5747	2.4959	3.0507	1.7554		2.5077	3.0593	3.1016	2.5604	5.8727
H16	4.2012	2.7800	2.1571	1.0924	2.1468	2.7554	4.0166	2.7881	4.8799	4.7533	4.4168	2.5510	3.0942	3.0593	2.5077		1.7494	3.0653	2.5184	4.5688
H17	4.2012	2.7800	2.1571	1.0924	2.1468	2.7554	4.0167	2.7879	4.8799	4.4168	4.7533	3.0942	2.5510	2.5077	3.0593	1.7494		2.5184	3.0653	4.5688
H18	5.2154	4.2113	2.7852	2.1720	1.0934	2.1101	2.5849	3.1177	6.1927	5.1350	5.4265	4.7335	4.3984	2.5604	3.1016	3.0653	2.5184		1.7457	3.4677
H19	5.2155	4.2113	2.7852	2.1720	1.0934	2.1101	2.5849	3.1178	6.1927	5.4266	5.1350	4.3984	4.7335	3.1016	2.5604	2.5184	3.0653	1.7457		3.4678
H20	8.2332	6.9499	5.7008	4.4077	3.1988	1.8853	0.9729	2.2948	9.1079	8.3861	8.3861	7.0550	7.0550	5.8727	5.8727	4.5688	4.5688	3.4677	3.4678

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	112.731	C1	C2	H12	109.671
C1	C2	H13	109.671	C2	C1	H9	111.406
C2	C1	H10	110.792	C2	C1	H11	110.792
C2	C3	C4	112.996	C2	C3	H14	109.134
C2	C3	H15	109.134	C3	C2	H12	109.023
C3	C2	H13	109.023	C3	C4	C5	112.079
C3	C4	H16	109.833	C3	C4	H17	109.833
C4	C3	H14	109.440	C4	C3	H15	109.440
C4	C5	C6	113.145	C4	C5	H18	111.210
C4	C5	H19	111.211	C5	C4	H16	109.270
C5	C4	H17	109.270	C5	C6	O7	111.283
C5	C6	O8	126.285	C6	C5	H18	107.492
C6	C5	H19	107.493	C6	O7	H20	106.281
O7	C6	O8	122.432	H9	C1	H10	107.936
H9	C1	H11	107.936	H10	C1	H11	107.837
H12	C2	H13	106.527	H14	C3	H15	106.487
H16	C4	H17	106.389	H18	C5	H19	105.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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