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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-383.950739
Energy at 298.15K	-383.964929
HF Energy	-383.950739
Nuclear repulsion energy	371.522699

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/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	4055	3644	113.82
2	A'	3262	2931	60.91
3	A'	3222	2895	46.06
4	A'	3215	2889	5.23
5	A'	3198	2873	29.85
6	A'	3192	2868	51.02
7	A'	3178	2855	17.72
8	A'	2032	1826	364.82
9	A'	1657	1489	3.63
10	A'	1647	1480	3.30
11	A'	1636	1470	1.24
12	A'	1635	1469	0.54
13	A'	1613	1449	19.31
14	A'	1589	1428	53.60
15	A'	1568	1409	1.75
16	A'	1556	1398	17.66
17	A'	1500	1348	43.16
18	A'	1444	1297	0.96
19	A'	1391	1250	22.37
20	A'	1298	1166	300.80
21	A'	1228	1103	15.23
22	A'	1140	1024	1.05
23	A'	1133	1018	5.68
24	A'	1092	982	5.06
25	A'	990	890	2.84
26	A'	940	844	1.15
27	A'	695	625	45.07
28	A'	547	491	22.31
29	A'	434	390	1.65
30	A'	325	292	1.73
31	A'	242	218	2.57
32	A'	105	95	1.02
33	A"	3269	2937	111.61
34	A"	3259	2928	46.82
35	A"	3242	2913	0.00
36	A"	3223	2896	19.80
37	A"	3199	2874	5.11
38	A"	1644	1477	5.18
39	A"	1459	1311	0.99
40	A"	1455	1307	0.10
41	A"	1414	1271	0.06
42	A"	1345	1208	0.25
43	A"	1251	1124	2.86
44	A"	1063	955	1.59
45	A"	932	838	9.03
46	A"	829	745	7.01
47	A"	785	705	8.18
48	A"	708	636	120.74
49	A"	563	506	28.90
50	A"	264	237	0.00
51	A"	149	134	0.03
52	A"	122	110	0.13
53	A"	64	58	0.12
54	A"	44	40	0.42

Unscaled Zero Point Vibrational Energy (zpe) 41518.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 37303.9 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 HF/6-31G*

A	B	C
0.25264	0.02169	0.02034

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.640	1.823	0.000
C2	2.112	1.808	0.000
C3	1.529	0.394	0.000
C4	0.000	0.378	0.000
C5	-0.564	-1.039	0.000
C6	-2.070	-1.085	0.000
O7	-2.526	-2.337	0.000
O8	-2.800	-0.147	0.000
H9	4.023	2.839	0.000
H10	4.038	1.320	0.877
H11	4.038	1.320	-0.877
H12	1.746	2.348	-0.870
H13	1.746	2.348	0.870
H14	1.899	-0.146	0.871
H15	1.899	-0.146	-0.871
H16	-0.375	0.912	-0.868
H17	-0.375	0.912	0.868
H18	-0.224	-1.600	0.867
H19	-0.224	-1.600	-0.867
H20	-3.477	-2.305	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		1.5282	2.5494	3.9166	5.0861	6.4080	7.4380	6.7345	1.0856	1.0864	1.0864	2.1502	2.1502	2.7693	2.7693	4.2078	4.2078	5.2344	5.2344	8.2282
C2	1.5282		1.5297	2.5506	3.9075	5.0851	6.2201	5.2866	2.1712	2.1714	2.1714	1.0877	1.0877	2.1498	2.1498	2.7824	2.7824	4.2216	4.2216	6.9398
C3	2.5494	1.5297		1.5294	2.5367	3.8911	4.8886	4.3625	3.4925	2.8142	2.8142	2.1499	2.1499	1.0890	1.0890	2.1558	2.1558	2.7926	2.7926	5.6877
C4	3.9166	2.5506	1.5294		1.5257	2.5347	3.7082	2.8484	4.7160	4.2379	4.2379	2.7717	2.7717	2.1536	2.1536	1.0855	1.0855	2.1713	2.1713	4.3923
C5	5.0861	3.9075	2.5367	1.5257		1.5069	2.3521	2.4071	6.0067	5.2450	5.2450	4.1907	4.1907	2.7605	2.7605	2.1438	2.1438	1.0867	1.0867	3.1766
C6	6.4080	5.0851	3.8911	2.5347	1.5069		1.3326	1.1878	7.2471	6.6224	6.6224	5.2053	5.2053	4.1700	4.1700	2.7590	2.7590	2.1037	2.1037	1.8628
O7	7.4380	6.2201	4.8886	3.7082	2.3521	1.3326		2.2067	8.3471	7.5644	7.5644	6.3988	6.3988	5.0133	5.0133	3.9916	3.9916	2.5677	2.5677	0.9523
O8	6.7345	5.2866	4.3625	2.8484	2.4071	1.1878	2.2067		7.4475	7.0477	7.0477	5.2572	5.2572	4.7781	4.7781	2.7845	2.7845	3.0816	3.0816	2.2618
H9	1.0856	2.1712	3.4925	4.7160	6.0067	7.2471	8.3471	7.4475		1.7540	1.7540	2.4873	2.4873	3.7657	3.7657	4.8795	4.8795	6.2040	6.2040	9.0949
H10	1.0864	2.1714	2.8142	4.2379	5.2450	6.6224	7.5644	7.0477	1.7540		1.7542	3.0601	2.5121	2.5932	3.1273	4.7626	4.4315	5.1658	5.4522	8.3897
H11	1.0864	2.1714	2.8142	4.2379	5.2450	6.6224	7.5644	7.0477	1.7540	1.7542		2.5121	3.0601	3.1273	2.5932	4.4315	4.7626	5.4522	5.1658	8.3897
H12	2.1502	1.0877	2.1499	2.7717	4.1907	5.2053	6.3988	5.2572	2.4873	3.0601	2.5121		1.7405	3.0451	2.4982	2.5607	3.0949	4.7411	4.4115	7.0486
H13	2.1502	1.0877	2.1499	2.7717	4.1907	5.2053	6.3988	5.2572	2.4873	2.5121	3.0601	1.7405		2.4982	3.0451	3.0949	2.5607	4.4115	4.7411	7.0486
H14	2.7693	2.1498	1.0890	2.1536	2.7605	4.1700	5.0133	4.7781	3.7657	2.5932	3.1273	3.0451	2.4982		1.7418	3.0513	2.5074	2.5726	3.1044	5.8584
H15	2.7693	2.1498	1.0890	2.1536	2.7605	4.1700	5.0133	4.7781	3.7657	3.1273	2.5932	2.4982	3.0451	1.7418		2.5074	3.0513	3.1044	2.5726	5.8584
H16	4.2078	2.7824	2.1558	1.0855	2.1438	2.7590	3.9916	2.7845	4.8795	4.7626	4.4315	2.5607	3.0949	3.0513	2.5074		1.7357	3.0562	2.5163	4.5527
H17	4.2078	2.7824	2.1558	1.0855	2.1438	2.7590	3.9916	2.7845	4.8795	4.4315	4.7626	3.0949	2.5607	2.5074	3.0513	1.7357		2.5163	3.0562	4.5527
H18	5.2344	4.2216	2.7926	2.1713	1.0867	2.1037	2.5677	3.0816	6.2040	5.1658	5.4522	4.7411	4.4115	2.5726	3.1044	3.0562	2.5163		1.7332	3.4402
H19	5.2344	4.2216	2.7926	2.1713	1.0867	2.1037	2.5677	3.0816	6.2040	5.4522	5.1658	4.4115	4.7411	3.1044	2.5726	2.5163	3.0562	1.7332		3.4402
H20	8.2282	6.9398	5.6877	4.3923	3.1766	1.8628	0.9523	2.2618	9.0949	8.3897	8.3897	7.0486	7.0486	5.8584	5.8584	4.5527	4.5527	3.4402	3.4402

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.964		C1	C2	H12	109.408
C1	C2	H13	109.408		C2	C1	H9	111.211
C2	C1	H10	111.174		C2	C1	H11	111.174
C2	C3	C4	112.977		C2	C3	H14	109.201
C2	C3	H15	109.201		C3	C2	H12	109.281
C3	C2	H13	109.281		C3	C4	C5	112.265
C3	C4	H16	109.898		C3	C4	H17	109.898
C4	C3	H14	109.515		C4	C3	H15	109.515
C4	C5	C6	113.406		C4	C5	H18	111.325
C4	C5	H19	111.325		C5	C4	H16	109.213
C5	C4	H17	109.213		C5	C6	O7	111.713
C5	C6	O8	126.173		C6	C5	H18	107.300
C6	C5	H19	107.300		C6	O7	H20	108.077
O7	C6	O8	122.115		H9	C1	H10	107.719
H9	C1	H11	107.719		H10	C1	H11	107.672
H12	C2	H13	106.278		H14	C3	H15	106.206
H16	C4	H17	106.165		H18	C5	H19	105.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.479
2	C	-0.304
3	C	-0.307
4	C	-0.306
5	C	-0.423
6	C	0.756
7	O	-0.703
8	O	-0.559
9	H	0.164
10	H	0.157
11	H	0.157
12	H	0.158
13	H	0.158
14	H	0.153
15	H	0.153
16	H	0.178
17	H	0.178
18	H	0.203
19	H	0.203
20	H	0.464

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

	x	y	z	Total
	1.046	-1.192	0.000	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -51.462 5.674 0.000 y 5.674 -50.809 0.000 z 0.000 0.000 -48.929

Traceless   x y z x -1.593 5.674 0.000 y 5.674 -0.613 0.000 z 0.000 0.000 2.207

Polar 3z2-r2 4.414 x2-y2 -0.653 xy 5.674 xz 0.000 yz 0.000

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

	x	y	z
x	10.860	0.891	0.000
y	0.891	9.850	0.000
z	0.000	0.000	7.903

<r²> (average value of r²) Ų

<r2>	508.736
(<r2>)1/2	22.555

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-383.946420
Energy at 298.15K
HF Energy	-383.946420
Nuclear repulsion energy	393.015151

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/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	4055	3643	115.41
2	A	3308	2972	24.31
3	A	3267	2935	65.39
4	A	3262	2931	75.58
5	A	3259	2928	63.08
6	A	3239	2910	34.27
7	A	3237	2908	15.83
8	A	3226	2898	35.26
9	A	3217	2891	14.84
10	A	3206	2881	23.77
11	A	3198	2873	31.62
12	A	3189	2866	26.08
13	A	2031	1825	374.20
14	A	1660	1491	4.56
15	A	1652	1484	6.77
16	A	1647	1480	4.61
17	A	1643	1476	3.02
18	A	1636	1470	4.14
19	A	1625	1460	5.91
20	A	1570	1410	5.89
21	A	1551	1393	34.70
22	A	1541	1384	2.79
23	A	1520	1366	23.73
24	A	1508	1355	6.06
25	A	1473	1323	33.51
26	A	1447	1300	4.16
27	A	1404	1262	2.70
28	A	1370	1231	140.03
29	A	1344	1207	8.15
30	A	1285	1155	72.33
31	A	1234	1108	2.66
32	A	1210	1087	52.26
33	A	1162	1044	12.67
34	A	1105	993	1.05
35	A	1074	965	11.82
36	A	1049	943	4.43
37	A	966	868	6.78
38	A	942	847	0.72
39	A	893	802	5.10
40	A	843	758	17.35
41	A	794	714	34.48
42	A	777	698	25.37
43	A	662	595	98.35
44	A	608	547	54.12
45	A	521	468	1.38
46	A	469	422	2.90
47	A	409	367	0.94
48	A	322	289	0.43
49	A	290	261	0.03
50	A	202	182	0.15
51	A	160	144	0.04
52	A	88	79	0.46
53	A	51	46	0.78
54	A	37	33	1.13

Unscaled Zero Point Vibrational Energy (zpe) 41716.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 37482.2 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 HF/6-31G*

A	B	C
0.12472	0.03594	0.03325

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.032	0.297	0.457
C2	1.903	0.675	-0.502
C3	1.027	-0.504	-0.946
C4	0.281	-1.250	0.168
C5	-0.666	-0.382	1.014
C6	-1.716	0.320	0.192
O7	-2.543	-0.535	-0.410
O8	-1.824	1.497	0.065
H9	3.665	1.154	0.663
H10	2.656	-0.063	1.410
H11	3.661	-0.484	0.035
H12	2.336	1.121	-1.394
H13	1.285	1.448	-0.056
H14	1.647	-1.226	-1.472
H15	0.306	-0.143	-1.677
H16	0.991	-1.716	0.844
H17	-0.292	-2.057	-0.277
H18	-0.127	0.380	1.560
H19	-1.177	-1.014	1.734
H20	-3.173	-0.029	-0.915

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		1.5296	2.5752	3.1698	3.8015	4.7556	5.7036	5.0183	1.0854	1.0856	1.0868	2.1425	2.1548	2.8209	3.4898	2.8932	4.1386	3.3478	4.5901	6.3633
C2	1.5296		1.5339	2.6051	3.1649	3.7016	4.6086	3.8588	2.1665	2.1836	2.1728	1.0869	1.0860	2.1491	2.1440	2.8917	3.5112	2.9091	4.1640	5.1405
C3	2.5752	1.5339		1.5348	2.5931	3.0815	3.6104	3.6269	3.5068	2.8980	2.8106	2.1339	2.1604	1.0879	1.0878	2.1623	2.1443	2.8972	3.5070	4.2262
C4	3.1698	2.6051	1.5348		1.5383	2.5399	2.9699	3.4621	4.1809	2.9314	3.4682	3.5051	2.8872	2.1351	2.1518	1.0852	1.0848	2.1817	2.1521	3.8195
C5	3.8015	3.1649	2.5931	1.5383		1.5064	2.3607	2.4019	4.6092	3.3610	4.4373	4.1316	2.8804	3.4995	2.8711	2.1343	2.1478	1.0810	1.0856	3.1824
C6	4.7556	3.7016	3.0815	2.5399	1.5064		1.3330	1.1885	5.4656	4.5543	5.4382	4.4243	3.2148	4.0583	2.7920	3.4489	2.8099	2.0973	2.1083	1.8629
O7	5.7036	4.6086	3.6104	2.9699	2.3607	1.3330		2.2063	6.5228	5.5286	6.2199	5.2457	4.3251	4.3782	3.1431	3.9314	2.7209	3.2485	2.5862	0.9523
O8	5.0183	3.8588	3.6269	3.4621	2.4019	1.1885	2.2063		5.5328	4.9310	5.8316	4.4251	3.1118	4.6723	3.2036	4.3420	3.8848	2.5225	3.0829	2.2600
H9	1.0854	2.1665	3.5068	4.1809	4.6092	5.4656	6.5228	5.5328		1.7486	1.7539	2.4489	2.5040	3.7807	4.2940	3.9276	5.1818	3.9735	5.4127	7.1166
H10	1.0856	2.1836	2.8980	2.9314	3.3610	4.5543	5.5286	4.9310	1.7486		1.7537	3.0601	2.5120	3.2672	3.8800	2.4141	3.9384	2.8223	3.9628	6.2753
H11	1.0868	2.1728	2.8106	3.4682	4.4373	5.4382	6.2199	5.8316	1.7539	1.7537		2.5240	3.0633	2.6221	3.7813	3.0499	4.2653	4.1735	5.1546	6.9138
H12	2.1425	1.0869	2.1339	3.5051	4.1316	4.4243	5.2457	4.4251	2.4489	3.0601	2.5240		1.7332	2.4470	2.4078	3.8557	4.2719	3.9172	5.1655	5.6478
H13	2.1548	1.0860	2.1604	2.8872	2.8804	3.2148	4.3251	3.1118	2.5040	2.5120	3.0633	1.7332		3.0474	2.4730	3.3024	3.8490	2.3968	3.9142	4.7735
H14	2.8209	2.1491	1.0879	2.1351	3.4995	4.0583	4.3782	4.6723	3.7807	3.2672	2.6221	2.4470	3.0474		1.7361	2.4565	2.4245	3.8629	4.2778	4.9974
H15	3.4898	2.1440	1.0878	2.1518	2.8711	2.7920	3.1431	3.2036	4.2940	3.8800	3.7813	2.4078	2.4730	1.7361		3.0491	2.4451	3.3074	3.8196	3.5629
H16	2.8932	2.8917	2.1623	1.0852	2.1343	3.4489	3.9314	4.3420	3.9276	2.4141	3.0499	3.8557	3.3024	2.4565	3.0491		1.7370	2.4811	2.4464	4.8240
H17	4.1386	3.5112	2.1443	1.0848	2.1478	2.8099	2.7209	3.8848	5.1818	3.9384	4.2653	4.2719	3.8490	2.4245	2.4451	1.7370		3.0559	2.4320	3.5798
H18	3.3478	2.9091	2.8972	2.1817	1.0810	2.0973	3.2485	2.5225	3.9735	2.8223	4.1735	3.9172	2.3968	3.8629	3.3074	2.4811	3.0559		1.7534	3.9458
H19	4.5901	4.1640	3.5070	2.1521	1.0856	2.1083	2.5862	3.0829	5.4127	3.9628	5.1546	5.1655	3.9142	4.2778	3.8196	2.4464	2.4320	1.7534		3.4593
H20	6.3633	5.1405	4.2262	3.8195	3.1824	1.8629	0.9523	2.2600	7.1166	6.2753	6.9138	5.6478	4.7735	4.9974	3.5629	4.8240	3.5798	3.9458	3.4593

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	114.402		C1	C2	H12	108.752
C1	C2	H13	109.773		C2	C1	H9	110.734
C2	C1	H10	112.105		C2	C1	H11	111.154
C2	C3	C4	116.184		C2	C3	H14	108.918
C2	C3	H15	108.528		C3	C2	H12	107.798
C3	C2	H13	109.921		C3	C4	C5	115.088
C3	C4	H16	110.050		C3	C4	H17	108.667
C4	C3	H14	107.782		C4	C3	H15	109.078
C4	C5	C6	113.063		C4	C5	H18	111.618
C4	C5	H19	108.993		C5	C4	H16	107.634
C5	C4	H17	108.700		C5	C6	O7	112.348
C5	C6	O8	125.666		C6	C5	H18	107.164
C6	C5	H19	107.756		C6	O7	H20	108.053
O7	C6	O8	121.986		H9	C1	H10	107.306
H9	C1	H11	107.686		H10	C1	H11	107.653
H12	C2	H13	105.817		H14	C3	H15	105.868
H16	C4	H17	106.345		H18	C5	H19	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.484
2	C	-0.317
3	C	-0.321
4	C	-0.330
5	C	-0.411
6	C	0.742
7	O	-0.696
8	O	-0.561
9	H	0.166
10	H	0.155
11	H	0.156
12	H	0.163
13	H	0.176
14	H	0.162
15	H	0.166
16	H	0.174
17	H	0.187
18	H	0.207
19	H	0.200
20	H	0.465

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

	x	y	z	Total
	0.270	-1.769	-0.080	1.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -47.189 2.096 1.806 y 2.096 -56.073 -0.937 z 1.806 -0.937 -47.852

Traceless   x y z x 4.773 2.096 1.806 y 2.096 -8.553 -0.937 z 1.806 -0.937 3.780

Polar 3z2-r2 7.559 x2-y2 8.884 xy 2.096 xz 1.806 yz -0.937

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

	x	y	z
x	10.206	0.084	0.339
y	0.084	9.467	-0.077
z	0.339	-0.077	8.522

<r²> (average value of r²) Ų

<r2>	353.337
(<r2>)1/2	18.797