All results from a given calculation for C₈H₁₈O (1-Octanol)

Energy calculated at G3B3

	hartrees
Energy at 0K	-390.538368
Energy at 298.15K	-390.524941
HF Energy	-390.916039
Nuclear repulsion energy	443.914829

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 B3LYP/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'	3752	3603	9.54
2	A'	3110	2987	45.05
3	A'	3044	2923	60.62
4	A'	3041	2921	38.83
5	A'	3029	2909	113.76
6	A'	3023	2903	14.24
7	A'	3015	2895	2.10
8	A'	3013	2894	2.83
9	A'	3011	2891	2.23
10	A'	2973	2855	55.18
11	A'	1559	1497	3.30
12	A'	1545	1484	4.73
13	A'	1539	1478	0.12
14	A'	1531	1471	1.08
15	A'	1524	1464	0.42
16	A'	1519	1459	0.16
17	A'	1516	1455	0.03
18	A'	1515	1455	0.16
19	A'	1481	1422	11.57
20	A'	1441	1384	0.97
21	A'	1428	1371	0.16
22	A'	1426	1369	0.99
23	A'	1403	1347	3.01
24	A'	1362	1308	4.42
25	A'	1319	1266	23.79
26	A'	1278	1228	15.37
27	A'	1233	1184	26.59
28	A'	1145	1100	0.65
29	A'	1090	1047	43.74
30	A'	1074	1032	8.47
31	A'	1072	1029	2.04
32	A'	1058	1016	24.16
33	A'	1050	1008	25.24
34	A'	1011	971	2.14
35	A'	994	955	5.29
36	A'	905	869	0.88
37	A'	516	496	8.14
38	A'	455	437	0.04
39	A'	417	401	6.69
40	A'	298	286	1.91
41	A'	242	232	0.60
42	A'	164	158	1.27
43	A'	64	62	0.44
44	A"	3106	2983	71.63
45	A"	3089	2966	108.07
46	A"	3073	2951	77.60
47	A"	3060	2939	0.07
48	A"	3045	2924	0.86
49	A"	3036	2915	2.04
50	A"	3032	2912	0.25
51	A"	2996	2878	60.89
52	A"	1529	1469	5.76
53	A"	1357	1303	0.06
54	A"	1352	1298	0.05
55	A"	1343	1290	0.44
56	A"	1334	1281	1.06
57	A"	1314	1262	0.05
58	A"	1273	1223	0.02
59	A"	1233	1184	0.16
60	A"	1204	1156	1.76
61	A"	1047	1005	0.03
62	A"	970	932	0.95
63	A"	887	852	0.02
64	A"	818	786	0.72
65	A"	770	739	0.45
66	A"	747	717	0.04
67	A"	740	710	4.69
68	A"	290	278	121.69
69	A"	248	238	0.00
70	A"	167	161	1.45
71	A"	161	154	0.04
72	A"	121	116	2.91
73	A"	103	99	0.18
74	A"	65	62	3.61
75	A"	44	42	0.00

Unscaled Zero Point Vibrational Energy (zpe) 55368.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 53170.2 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 B3LYP/6-31G*

A	B	C
0.32752	0.01133	0.01113

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-5.116	0.019	0.000
C2	-3.782	-0.735	0.000
C3	-2.561	0.193	0.000
C4	-1.222	-0.555	0.000
C5	0.000	0.373	0.000
C6	1.338	-0.377	0.000
C7	2.555	0.556	0.000
C8	3.882	-0.192	0.000
O9	4.932	0.770	0.000
H10	-5.967	-0.672	0.000
H11	-5.208	0.661	0.885
H12	-5.208	0.661	-0.885
H13	-3.735	-1.395	-0.878
H14	-3.735	-1.395	0.878
H15	-2.608	0.854	0.878
H16	-2.608	0.854	-0.878
H17	-1.175	-1.216	-0.879
H18	-1.175	-1.216	0.879
H19	-0.045	1.034	0.878
H20	-0.045	1.034	-0.878
H21	1.382	-1.038	-0.879
H22	1.382	-1.038	0.879
H23	2.528	1.212	0.880
H24	2.528	1.212	-0.880
H25	3.941	-0.845	-0.888
H26	3.941	-0.845	0.888
H27	5.775	0.291	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	O9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27
C1		1.5322	2.5612	3.9365	5.1283	6.4666	7.6900	9.0006	10.0764	1.0961	1.0970	1.0970	2.1627	2.1627	2.7856	2.7856	4.2217	4.2217	5.2460	5.2460	6.6416	6.6416	7.7870	7.7870	9.1415	9.1415	10.8941
C2	1.5322		1.5341	2.5668	3.9410	5.1330	6.4674	7.6833	8.8433	2.1857	2.1831	2.1831	1.0994	1.0994	2.1623	2.1623	2.7923	2.7923	4.2270	4.2270	5.2469	5.2469	6.6625	6.6625	7.7748	7.7748	9.6116
C3	2.5612	1.5341		1.5341	2.5671	3.9408	5.1288	6.4544	7.5152	3.5144	2.8304	2.8304	2.1615	2.1615	1.1003	1.1003	2.1625	2.1625	2.7944	2.7944	4.2229	4.2229	5.2643	5.2643	6.6439	6.6439	8.3360
C4	3.9365	2.5668	1.5341		1.5340	2.5661	3.9367	5.1165	6.2947	4.7468	4.2610	4.2610	2.7915	2.7915	2.1634	2.1634	1.1003	1.1003	2.1633	2.1633	2.7899	2.7899	4.2379	4.2379	5.2465	5.2465	7.0471
C5	5.1283	3.9410	2.5671	1.5340		1.5344	2.5617	3.9231	4.9482	6.0577	5.2909	5.2909	4.2243	4.2243	2.7939	2.7939	2.1629	2.1629	1.0999	1.0999	2.1616	2.1616	2.8057	2.8057	4.2196	4.2196	5.7753
C6	6.4666	5.1330	3.9408	2.5661	1.5344		1.5334	2.5504	3.7724	7.3113	6.6875	6.6875	5.2482	5.2482	4.2266	4.2266	2.7919	2.7919	2.1622	2.1622	1.1003	1.1003	2.1719	2.1719	2.7895	2.7895	4.4862
C7	7.6900	6.4674	5.1288	3.9367	2.5617	1.5334		1.5234	2.3867	8.6101	7.8146	7.8146	6.6438	6.6438	5.2460	5.2460	4.2224	4.2224	2.7854	2.7854	2.1654	2.1654	1.0981	1.0981	2.1616	2.1616	3.2304
C8	9.0006	7.6833	6.4544	5.1165	3.9231	2.5504	1.5234		1.4241	9.8606	9.1733	9.1733	7.7610	7.7610	6.6326	6.6326	5.2344	5.2344	4.2064	4.2064	2.7817	2.7817	2.1400	2.1400	1.1035	1.1035	1.9532
O9	10.0764	8.8433	7.5152	6.2947	4.9482	3.7724	2.3867	1.4241		10.9941	10.1799	10.1799	8.9762	8.9762	7.5920	7.5920	6.4822	6.4822	5.0608	5.0608	4.0797	4.0797	2.5979	2.5979	2.0923	2.0923	0.9690
H10	1.0961	2.1857	3.5144	4.7468	6.0577	7.3113	8.6101	9.8606	10.9941		1.7706	1.7706	2.5051	2.5051	3.7925	3.7925	4.9014	4.9014	6.2253	6.2253	7.4101	7.4101	8.7462	8.7462	9.9492	9.9492	11.7809
H11	1.0970	2.1831	2.8304	4.2610	5.2909	6.6875	7.8146	9.1733	10.1799	1.7706		1.7693	3.0831	2.5295	2.6075	3.1476	4.7849	4.4482	5.1773	5.4693	7.0305	6.8057	7.7566	7.9548	9.4406	9.2728	11.0250
H12	1.0970	2.1831	2.8304	4.2610	5.2909	6.6875	7.8146	9.1733	10.1799	1.7706	1.7693		2.5295	3.0831	3.1476	2.6075	4.4482	4.7849	5.4693	5.1773	6.8057	7.0305	7.9548	7.7566	9.2728	9.4406	11.0250
H13	2.1627	1.0994	2.1615	2.7915	4.2243	5.2482	6.6438	7.7610	8.9762	2.5051	3.0831	2.5295		1.7561	3.0681	2.5156	2.5654	3.1092	4.7539	4.4175	5.1290	5.4216	7.0082	6.7841	7.6955	7.8955	9.6974
H14	2.1627	1.0994	2.1615	2.7915	4.2243	5.2482	6.6438	7.7610	8.9762	2.5051	2.5295	3.0831	1.7561		2.5156	3.0681	3.1092	2.5654	4.4175	4.7539	5.4216	5.1290	6.7841	7.0082	7.8955	7.6955	9.6974
H15	2.7856	2.1623	1.1003	2.1634	2.7939	4.2266	5.2460	6.6326	7.5920	3.7925	2.6075	3.1476	3.0681	2.5156		1.7570	3.0699	2.5174	2.5698	3.1130	4.7528	4.4159	5.1491	5.4411	6.9930	6.7663	8.4476
H16	2.7856	2.1623	1.1003	2.1634	2.7939	4.2266	5.2460	6.6326	7.5920	3.7925	3.1476	2.6075	2.5156	3.0681	1.7570		2.5174	3.0699	3.1130	2.5698	4.4159	4.7528	5.4411	5.1491	6.7663	6.9930	8.4476
H17	4.2217	2.7923	2.1625	1.1003	2.1629	2.7919	4.2224	5.2344	6.4822	4.9014	4.7849	4.4482	2.5654	3.1092	3.0699	2.5174		1.7571	3.0701	2.5176	2.5636	3.1081	4.7652	4.4289	5.1301	5.4256	7.1656
H18	4.2217	2.7923	2.1625	1.1003	2.1629	2.7919	4.2224	5.2344	6.4822	4.9014	4.4482	4.7849	3.1092	2.5654	2.5174	3.0699	1.7571		2.5176	3.0701	3.1081	2.5636	4.4289	4.7652	5.4256	5.1301	7.1656
H19	5.2460	4.2270	2.7944	2.1633	1.0999	2.1622	2.7854	4.2064	5.0608	6.2253	5.1773	5.4693	4.7539	4.4175	2.5698	3.1130	3.0701	2.5176		1.7568	3.0681	2.5151	2.5793	3.1216	4.7472	4.4064	5.9320
H20	5.2460	4.2270	2.7944	2.1633	1.0999	2.1622	2.7854	4.2064	5.0608	6.2253	5.4693	5.1773	4.4175	4.7539	3.1130	2.5698	2.5176	3.0701	1.7568		2.5151	3.0681	3.1216	2.5793	4.4064	4.7472	5.9320
H21	6.6416	5.2469	4.2229	2.7899	2.1616	1.1003	2.1654	2.7817	4.0797	7.4101	7.0305	6.8057	5.1290	5.4216	4.7528	4.4159	2.5636	3.1081	3.0681	2.5151		1.7578	3.0775	2.5253	2.5665	3.1157	4.6726
H22	6.6416	5.2469	4.2229	2.7899	2.1616	1.1003	2.1654	2.7817	4.0797	7.4101	6.8057	7.0305	5.4216	5.1290	4.4159	4.7528	3.1081	2.5636	2.5151	3.0681	1.7578		2.5253	3.0775	3.1157	2.5665	4.6726
H23	7.7870	6.6625	5.2643	4.2379	2.8057	2.1719	1.0981	2.1400	2.5979	8.7462	7.7566	7.9548	7.0082	6.7841	5.1491	5.4411	4.7652	4.4289	2.5793	3.1216	3.0775	2.5253		1.7599	3.0584	2.4959	3.4874
H24	7.7870	6.6625	5.2643	4.2379	2.8057	2.1719	1.0981	2.1400	2.5979	8.7462	7.9548	7.7566	6.7841	7.0082	5.4411	5.1491	4.4289	4.7652	3.1216	2.5793	2.5253	3.0775	1.7599		2.4959	3.0584	3.4874
H25	9.1415	7.7748	6.6439	5.2465	4.2196	2.7895	2.1616	1.1035	2.0923	9.9492	9.4406	9.2728	7.6955	7.8955	6.9930	6.7663	5.1301	5.4256	4.7472	4.4064	2.5665	3.1157	3.0584	2.4959		1.7753	2.3323
H26	9.1415	7.7748	6.6439	5.2465	4.2196	2.7895	2.1616	1.1035	2.0923	9.9492	9.2728	9.4406	7.8955	7.6955	6.7663	6.9930	5.4256	5.1301	4.4064	4.7472	3.1157	2.5665	2.4959	3.0584	1.7753		2.3323
H27	10.8941	9.6116	8.3360	7.0471	5.7753	4.4862	3.2304	1.9532	0.9690	11.7809	11.0250	11.0250	9.6974	9.6974	8.4476	8.4476	7.1656	7.1656	5.9320	5.9320	4.6726	4.6726	3.4874	3.4874	2.3323	2.3323

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.261		C1	C2	H13	109.444
C1	C2	H14	109.444		C2	C1	H10	111.456
C2	C1	H11	111.179		C2	C1	H12	111.179
C2	C3	C4	113.588		C2	C3	H15	109.215
C2	C3	H16	109.215		C3	C2	H13	109.216
C3	C2	H14	109.216		C3	C4	C5	113.559
C3	C4	H17	109.243		C3	C4	H18	109.243
C4	C3	H15	109.299		C4	C3	H16	109.299
C4	C5	C6	113.515		C4	C5	H19	109.325
C4	C5	H20	109.325		C5	C4	H17	109.277
C5	C4	H18	109.277		C5	C6	C7	113.223
C5	C6	H21	109.152		C5	C6	H22	109.152
C6	C5	H19	109.209		C6	C5	H20	109.209
C6	C7	C8	113.088		C6	C7	H23	110.145
C6	C7	H24	110.145		C7	C6	H21	109.517
C7	C6	H22	109.517		C7	C8	O9	108.084
C7	C8	H25	109.734		C7	C8	H26	109.734
C8	C7	H23	108.356		C8	C7	H24	108.356
C8	O9	H27	107.881		O9	C8	H25	111.088
O9	C8	H26	111.088		H10	C1	H11	107.675
H10	C1	H12	107.675		H11	C1	H12	107.487
H13	C2	H14	106.001		H15	C3	H16	105.943
H17	C4	H18	105.962		H19	C5	H20	105.983
H21	C6	H22	106.026		H23	C7	H24	106.512
H25	C8	H26	107.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.441
2	C	-0.247
3	C	-0.246
4	C	-0.253
5	C	-0.251
6	C	-0.262
7	C	-0.260
8	C	-0.027
9	O	-0.620
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.129
14	H	0.129
15	H	0.127
16	H	0.127
17	H	0.126
18	H	0.126
19	H	0.129
20	H	0.129
21	H	0.128
22	H	0.128
23	H	0.143
24	H	0.143
25	H	0.114
26	H	0.114
27	H	0.390

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

	x	y	z	Total
	0.203	-1.495	0.000	1.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	922.553
(<r2>)1/2	30.374