CCCBDB calculation results Page

Energy calculated at AM1

	hartrees
Energy at 0K
Energy at 298.15K	-0.206757
Nuclear repulsion energy	207.569204

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 AM1

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3272	129.75
2	A	3157	3010	0.05
3	A	3107	2963	6.57
4	A	3097	2953	2.83
5	A	3086	2943	4.20
6	A	3078	2935	0.20
7	A	3064	2921	0.39
8	A	3062	2919	0.17
9	A	3037	2896	11.02
10	A	3025	2884	6.26
11	A	3011	2871	4.34
12	A	3002	2863	0.15
13	A	2087	1990	288.43
14	A	1546	1474	172.12
15	A	1456	1388	1.26
16	A	1443	1376	12.21
17	A	1437	1370	20.02
18	A	1417	1351	34.29
19	A	1408	1342	4.74
20	A	1406	1341	0.11
21	A	1402	1337	4.40
22	A	1395	1330	0.60
23	A	1394	1329	1.34
24	A	1375	1311	4.92
25	A	1346	1284	12.71
26	A	1302	1242	3.12
27	A	1258	1199	0.95
28	A	1240	1183	1.76
29	A	1231	1174	0.55
30	A	1220	1163	0.13
31	A	1217	1161	0.02
32	A	1210	1154	0.70
33	A	1190	1134	0.07
34	A	1186	1131	0.00
35	A	1111	1060	1.79
36	A	1079	1029	0.52
37	A	1001	954	2.17
38	A	1000	953	0.48
39	A	900	859	4.34
40	A	806	769	0.91
41	A	750	715	8.31
42	A	632	602	34.14
43	A	576	550	101.03
44	A	528	503	13.38
45	A	506	482	28.55
46	A	432	412	1.40
47	A	340	325	1.67
48	A	240	229	1.81
49	A	164	157	0.00
50	A	108	103	1.01
51	A	92	88	0.11
52	A	74	70	0.17
53	A	40	38	0.40
54	A	18i	17i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38840.6 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 37034.5 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 AM1

A	B	C
0.24547	0.02210	0.02068

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

Geometric Data calculated at AM1

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.007	-0.202	0.001
C2	2.690	0.532	-0.002
C3	1.521	-0.430	0.001
C4	0.203	0.315	-0.001
C5	-0.961	-0.652	0.001
C6	-2.269	0.068	0.000
O7	-3.350	-0.766	-0.002
O8	-2.511	1.278	0.002
H9	4.855	0.525	-0.001
H10	4.098	-0.848	0.907
H11	4.098	-0.852	-0.903
H12	2.628	1.193	-0.906
H13	2.628	1.198	0.899
H14	1.580	-1.091	0.906
H15	1.580	-1.096	-0.900
H16	0.138	0.978	-0.904
H17	0.138	0.983	0.898
H18	-0.923	-1.314	0.908
H19	-0.924	-1.318	-0.902
H20	-4.167	-0.241	-0.002

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		1.5068	2.4965	3.8383	4.9878	6.2815	7.3779	6.6833	1.1167	1.1169	1.1169	2.1605	2.1606	2.7382	2.7384	4.1446	4.1445	5.1344	5.1350	8.1735
C2	1.5068		1.5141	2.4965	3.8382	4.9810	6.1779	5.2544	2.1644	2.1698	2.1698	1.1222	1.1222	2.1652	2.1652	2.7439	2.7439	4.1580	4.1584	6.9005
C3	2.4965	1.5141		1.5132	2.4913	3.8222	4.8819	4.3782	3.4681	2.7634	2.7635	2.1639	2.1639	1.1220	1.1220	2.1708	2.1708	2.7524	2.7529	5.6904
C4	3.8383	2.4965	1.5132		1.5134	2.4846	3.7138	2.8799	4.6561	4.1642	4.1644	2.7330	2.7328	2.1665	2.1665	1.1221	1.1221	2.1789	2.1790	4.4053
C5	4.9878	3.8382	2.4913	1.5134		1.4935	2.3916	2.4757	5.9334	5.1424	5.1426	4.1362	4.1360	2.7323	2.7324	2.1642	2.1643	1.1231	1.1230	3.2321
C6	6.2815	4.9810	3.8222	2.4846	1.4935		1.3653	1.2339	7.1384	6.4956	6.4962	5.1057	5.1052	4.1205	4.1209	2.7274	2.7267	2.1320	2.1322	1.9228
O7	7.3779	6.1779	4.8819	3.7138	2.3916	1.3653		2.2100	8.3053	7.5028	7.5022	6.3552	6.3560	5.0230	5.0218	4.0023	4.0039	2.6488	2.6459	0.9711
O8	6.6833	5.2544	4.3782	2.8799	2.4757	1.2339	2.2100		7.4038	7.0005	7.0021	5.2190	5.2169	4.8129	4.8149	2.8152	2.8118	3.1719	3.1742	2.2477
H9	1.1167	2.1644	3.4681	4.6561	5.9334	7.1384	8.3053	7.4038		1.8117	1.8117	2.4947	2.4946	3.7624	3.7626	4.8238	4.8237	6.1310	6.1316	9.0539
H10	1.1169	2.1698	2.7634	4.1642	5.1424	6.4956	7.5028	7.0005	1.8117		1.8101	3.1002	2.5188	2.5291	3.1090	4.7214	4.3622	5.0420	5.3579	8.3361
H11	1.1169	2.1698	2.7635	4.1644	5.1426	6.4962	7.5022	7.0021	1.8117	1.8101		2.5186	3.1002	3.1090	2.5294	4.3624	4.7215	5.3574	5.0430	8.3359
H12	2.1605	1.1222	2.1639	2.7330	4.1362	5.1057	6.3552	5.2190	2.4947	3.1002	2.5186		1.8052	3.0977	2.5171	2.4995	3.0824	4.7101	4.3496	7.0031
H13	2.1606	1.1222	2.1639	2.7328	4.1360	5.1052	6.3560	5.2169	2.4946	2.5188	3.1002	1.8052		2.5172	3.0978	3.0822	2.4992	4.3493	4.7103	7.0035
H14	2.7382	2.1652	1.1220	2.1665	2.7323	4.1205	5.0230	4.8129	3.7624	2.5291	3.1090	3.0977	2.5172		1.8059	3.1039	2.5258	2.5130	3.0965	5.8797
H15	2.7384	2.1652	1.1220	2.1665	2.7324	4.1209	5.0218	4.8149	3.7626	3.1090	2.5294	2.5171	3.0978	1.8059		2.5257	3.1039	3.0959	2.5136	5.8790
H16	4.1446	2.7439	2.1708	1.1221	2.1642	2.7274	4.0023	2.8152	4.8238	4.7214	4.3624	2.4995	3.0822	3.1039	2.5257		1.8024	3.1082	2.5292	4.5639
H17	4.1445	2.7439	2.1708	1.1221	2.1643	2.7267	4.0039	2.8118	4.8237	4.3622	4.7215	3.0824	2.4992	2.5258	3.1039	1.8024		2.5295	3.1082	4.5649
H18	5.1344	4.1580	2.7524	2.1789	1.1231	2.1320	2.6488	3.1719	6.1310	5.0420	5.3574	4.7101	4.3493	2.5130	3.0959	3.1082	2.5295		1.8106	3.5355
H19	5.1350	4.1584	2.7529	2.1790	1.1230	2.1322	2.6459	3.1742	6.1316	5.3579	5.0430	4.3496	4.7103	3.0965	2.5136	2.5292	3.1082	1.8106		3.5336
H20	8.1735	6.9005	5.6904	4.4053	3.2321	1.9228	0.9711	2.2477	9.0539	8.3361	8.3359	7.0031	7.0035	5.8797	5.8790	4.5639	4.5649	3.5355	3.5336

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	111.460	C1	C2	H12	109.666
C1	C2	H13	109.668	C2	C1	H9	110.288
C2	C1	H10	110.707	C2	C1	H11	110.707
C2	C3	C4	111.104	C2	C3	H14	109.538
C2	C3	H15	109.541	C3	C2	H12	109.429
C3	C2	H13	109.430	C3	C4	C5	110.800
C3	C4	H16	110.033	C3	C4	H17	110.037
C4	C3	H14	109.702	C4	C3	H15	109.703
C4	C5	C6	111.438	C4	C5	H18	110.602
C4	C5	H19	110.606	C5	C4	H16	109.514
C5	C4	H17	109.514	C5	C6	O7	113.480
C5	C6	O8	130.136	C6	C5	H18	108.305
C6	C5	H19	108.321	C6	O7	H20	109.611
O7	C6	O8	116.384	H9	C1	H10	108.404
H9	C1	H11	108.405	H10	C1	H11	108.250
H12	C2	H13	107.086	H14	C3	H15	107.168
H16	C4	H17	106.857	H18	C5	H19	107.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: AM1

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: AM1

States and conformations

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