All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-314.008899
Energy at 298.15K	-314.028394
Nuclear repulsion energy	372.128188

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/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3109	3000	0.00
2	Ag	3044	2937	0.00
3	Ag	3040	2934	0.00
4	Ag	3027	2921	0.00
5	Ag	3025	2919	0.00
6	Ag	1573	1518	0.00
7	Ag	1560	1505	0.00
8	Ag	1548	1494	0.00
9	Ag	1544	1490	0.00
10	Ag	1459	1408	0.00
11	Ag	1407	1358	0.00
12	Ag	1399	1350	0.00
13	Ag	1346	1299	0.00
14	Ag	1165	1124	0.00
15	Ag	1057	1020	0.00
16	Ag	1037	1001	0.00
17	Ag	1000	965	0.00
18	Ag	904	872	0.00
19	Ag	477	461	0.00
20	Ag	273	264	0.00
21	Ag	198	191	0.00
22	Au	3111	3002	161.03
23	Au	3093	2984	54.00
24	Au	3068	2961	0.73
25	Au	3048	2941	0.03
26	Au	1567	1512	16.04
27	Au	1379	1331	0.49
28	Au	1360	1312	0.20
29	Au	1273	1228	0.16
30	Au	1089	1051	0.64
31	Au	913	881	1.62
32	Au	778	751	2.22
33	Au	748	721	9.61
34	Au	246	237	0.00
35	Au	164	158	0.00
36	Au	76	73	0.00
37	Au	45	44	0.00
38	Bg	3110	3001	0.00
39	Bg	3081	2972	0.00
40	Bg	3056	2949	0.00
41	Bg	3044	2937	0.00
42	Bg	1567	1512	0.00
43	Bg	1380	1332	0.00
44	Bg	1369	1321	0.00
45	Bg	1322	1276	0.00
46	Bg	1233	1190	0.00
47	Bg	1004	969	0.00
48	Bg	832	803	0.00
49	Bg	754	727	0.00
50	Bg	248	240	0.00
51	Bg	141	136	0.00
52	Bg	110	106	0.00
53	Bu	3109	3000	76.71
54	Bu	3045	2938	146.31
55	Bu	3043	2936	50.10
56	Bu	3034	2928	1.94
57	Bu	3024	2918	0.74
58	Bu	1575	1519	15.14
59	Bu	1567	1512	1.89
60	Bu	1553	1498	0.70
61	Bu	1543	1489	0.02
62	Bu	1459	1408	7.90
63	Bu	1408	1359	2.18
64	Bu	1385	1336	1.27
65	Bu	1298	1252	0.25
66	Bu	1121	1082	16.83
67	Bu	1053	1016	0.13
68	Bu	992	958	0.32
69	Bu	892	861	3.81
70	Bu	473	456	0.16
71	Bu	343	331	0.11
72	Bu	84	81	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54700.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 52780.5 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 B3LYP/3-21G

A	B	C
0.35147	0.01613	0.01578

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.772	0.000
C2	-0.002	-0.772	0.000
C3	-1.422	1.372	0.000
C4	1.422	-1.372	0.000
C5	-1.422	2.916	0.000
C6	1.422	-2.916	0.000
C7	-2.850	3.501	0.000
C8	2.850	-3.501	0.000
H9	0.546	1.132	0.884
H10	0.546	1.132	-0.884
H11	-0.546	-1.132	0.884
H12	-0.546	-1.132	-0.884
H13	-1.966	1.011	-0.884
H14	-1.966	1.011	0.884
H15	1.966	-1.011	-0.884
H16	1.966	-1.011	0.884
H17	-0.877	3.275	0.884
H18	-0.877	3.275	-0.884
H19	0.877	-3.275	0.884
H20	0.877	-3.275	-0.884
H21	-2.830	4.596	0.000
H22	-3.402	3.168	-0.887
H23	-3.402	3.168	0.887
H24	2.830	-4.596	0.000
H25	3.402	-3.168	-0.887
H26	3.402	-3.168	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5448	1.5444	2.5714	2.5734	3.9524	3.9471	5.1356	1.0990	1.0990	2.1703	2.1703	2.1706	2.1706	2.7967	2.7967	2.7957	2.7957	4.2342	4.2342	4.7583	4.2559	4.2559	6.0681	5.2798	5.2798
C2	1.5448		2.5714	1.5444	3.9524	2.5734	5.1356	3.9471	2.1703	2.1703	1.0990	1.0990	2.7967	2.7967	2.1706	2.1706	4.2342	4.2342	2.7957	2.7957	6.0681	5.2798	5.2798	4.7583	4.2559	4.2559
C3	1.5444	2.5714		3.9508	1.5447	5.1448	2.5642	6.4800	2.1705	2.1705	2.7961	2.7961	1.0991	1.0991	4.2351	4.2351	2.1681	2.1681	5.2588	5.2588	3.5189	2.8172	2.8172	7.3275	6.6830	6.6830
C4	2.5714	1.5444	3.9508		5.1448	1.5447	6.4800	2.5642	2.7961	2.7961	2.1705	2.1705	4.2351	4.2351	1.0991	1.0991	5.2588	5.2588	2.1681	2.1681	7.3275	6.6830	6.6830	3.5189	2.8172	2.8172
C5	2.5734	3.9524	1.5447	5.1448		6.4886	1.5438	7.7090	2.7993	2.7993	4.2355	4.2355	2.1696	2.1696	5.2615	5.2615	1.0982	1.0982	6.6630	6.6630	2.1923	2.1846	2.1846	8.6322	7.8150	7.8150
C6	3.9524	2.5734	5.1448	1.5447	6.4886		7.7090	1.5438	4.2355	4.2355	2.7993	2.7993	5.2615	5.2615	2.1696	2.1696	6.6630	6.6630	1.0982	1.0982	8.6322	7.8150	7.8150	2.1923	2.1846	2.1846
C7	3.9471	5.1356	2.5642	6.4800	1.5438	7.7090		9.0290	4.2341	4.2341	5.2496	5.2496	2.7860	2.7860	6.6588	6.6588	2.1741	2.1741	7.7837	7.7837	1.0957	1.0964	1.0964	9.8910	9.1845	9.1845
C8	5.1356	3.9471	6.4800	2.5642	7.7090	1.5438	9.0290		5.2496	5.2496	4.2341	4.2341	6.6588	6.6588	2.7860	2.7860	7.7837	7.7837	2.1741	2.1741	9.8910	9.1845	9.1845	1.0957	1.0964	1.0964
H9	1.0990	2.1703	2.1705	2.7961	2.7993	4.2355	4.2341	5.2496		1.7689	2.5142	3.0741	3.0746	2.5149	3.1209	2.5713	2.5722	3.1212	4.4198	4.7603	4.9172	4.7822	4.4419	6.2303	5.4580	5.1624
H10	1.0990	2.1703	2.1705	2.7961	2.7993	4.2355	4.2341	5.2496	1.7689		3.0741	2.5142	2.5149	3.0746	2.5713	3.1209	3.1212	2.5722	4.7603	4.4198	4.9172	4.4419	4.7822	6.2303	5.1624	5.4580
H11	2.1703	1.0990	2.7961	2.1705	4.2355	2.7993	5.2496	4.2341	2.5142	3.0741		1.7689	3.1209	2.5713	3.0746	2.5149	4.4198	4.7603	2.5722	3.1212	6.2303	5.4580	5.1624	4.9172	4.7822	4.4419
H12	2.1703	1.0990	2.7961	2.1705	4.2355	2.7993	5.2496	4.2341	3.0741	2.5142	1.7689		2.5713	3.1209	2.5149	3.0746	4.7603	4.4198	3.1212	2.5722	6.2303	5.1624	5.4580	4.9172	4.4419	4.7822
H13	2.1706	2.7967	1.0991	4.2351	2.1696	5.2615	2.7860	6.6588	3.0746	2.5149	3.1209	2.5713		1.7685	4.4217	4.7622	3.0718	2.5121	5.4388	5.1434	3.7922	2.5911	3.1389	7.4316	6.8031	7.0300
H14	2.1706	2.7967	1.0991	4.2351	2.1696	5.2615	2.7860	6.6588	2.5149	3.0746	2.5713	3.1209	1.7685		4.7622	4.4217	2.5121	3.0718	5.1434	5.4388	3.7922	3.1389	2.5911	7.4316	7.0300	6.8031
H15	2.7967	2.1706	4.2351	1.0991	5.2615	2.1696	6.6588	2.7860	3.1209	2.5713	3.0746	2.5149	4.4217	4.7622		1.7685	5.4388	5.1434	3.0718	2.5121	7.4316	6.8031	7.0300	3.7922	2.5911	3.1389
H16	2.7967	2.1706	4.2351	1.0991	5.2615	2.1696	6.6588	2.7860	2.5713	3.1209	2.5149	3.0746	4.7622	4.4217	1.7685		5.1434	5.4388	2.5121	3.0718	7.4316	7.0300	6.8031	3.7922	3.1389	2.5911
H17	2.7957	4.2342	2.1681	5.2588	1.0982	6.6630	2.1741	7.7837	2.5722	3.1212	4.4198	4.7603	3.0718	2.5121	5.4388	5.1434		1.7671	6.7808	7.0073	2.5181	3.0859	2.5272	8.7453	7.9347	7.7346
H18	2.7957	4.2342	2.1681	5.2588	1.0982	6.6630	2.1741	7.7837	3.1212	2.5722	4.7603	4.4198	2.5121	3.0718	5.1434	5.4388	1.7671		7.0073	6.7808	2.5181	2.5272	3.0859	8.7453	7.7346	7.9347
H19	4.2342	2.7957	5.2588	2.1681	6.6630	1.0982	7.7837	2.1741	4.4198	4.7603	2.5722	3.1212	5.4388	5.1434	3.0718	2.5121	6.7808	7.0073		1.7671	8.7453	7.9347	7.7346	2.5181	3.0859	2.5272
H20	4.2342	2.7957	5.2588	2.1681	6.6630	1.0982	7.7837	2.1741	4.7603	4.4198	3.1212	2.5722	5.1434	5.4388	2.5121	3.0718	7.0073	6.7808	1.7671		8.7453	7.7346	7.9347	2.5181	2.5272	3.0859
H21	4.7583	6.0681	3.5189	7.3275	2.1923	8.6322	1.0957	9.8910	4.9172	4.9172	6.2303	6.2303	3.7922	3.7922	7.4316	7.4316	2.5181	2.5181	8.7453	8.7453		1.7760	1.7760	10.7954	9.9956	9.9956
H22	4.2559	5.2798	2.8172	6.6830	2.1846	7.8150	1.0964	9.1845	4.7822	4.4419	5.4580	5.1624	2.5911	3.1389	6.8031	7.0300	3.0859	2.5272	7.9347	7.7346	1.7760		1.7748	9.9956	9.2974	9.4652
H23	4.2559	5.2798	2.8172	6.6830	2.1846	7.8150	1.0964	9.1845	4.4419	4.7822	5.1624	5.4580	3.1389	2.5911	7.0300	6.8031	2.5272	3.0859	7.7346	7.9347	1.7760	1.7748		9.9956	9.4652	9.2974
H24	6.0681	4.7583	7.3275	3.5189	8.6322	2.1923	9.8910	1.0957	6.2303	6.2303	4.9172	4.9172	7.4316	7.4316	3.7922	3.7922	8.7453	8.7453	2.5181	2.5181	10.7954	9.9956	9.9956		1.7760	1.7760
H25	5.2798	4.2559	6.6830	2.8172	7.8150	2.1846	9.1845	1.0964	5.4580	5.1624	4.7822	4.4419	6.8031	7.0300	2.5911	3.1389	7.9347	7.7346	3.0859	2.5272	9.9956	9.2974	9.4652	1.7760		1.7748
H26	5.2798	4.2559	6.6830	2.8172	7.8150	2.1846	9.1845	1.0964	5.1624	5.4580	4.4419	4.7822	7.0300	6.8031	3.1389	2.5911	7.7346	7.9347	2.5272	3.0859	9.9956	9.4652	9.2974	1.7760	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.692		C1	C2	H11	109.189
C1	C2	H12	109.189		C1	C3	C5	112.830
C1	C3	H13	109.229		C1	C3	H14	109.229
C2	C1	C3	112.692		C2	C1	H9	109.189
C2	C1	H10	109.189		C2	C4	C6	112.830
C2	C4	H15	109.229		C2	C4	H16	109.229
C3	C1	H9	109.224		C3	C1	H10	109.224
C3	C5	C7	112.251		C3	C5	H17	109.069
C3	C5	H18	109.069		C4	C2	H11	109.224
C4	C2	H12	109.224		C4	C6	C8	112.251
C4	C6	H19	109.069		C4	C6	H20	109.069
C5	C3	H13	109.134		C5	C3	H14	109.134
C5	C7	H21	111.180		C5	C7	H22	110.524
C5	C7	H23	110.524		C6	C4	H15	109.134
C6	C4	H16	109.134		C6	C8	H24	111.180
C6	C8	H25	110.524		C6	C8	H26	110.524
C7	C5	H17	109.593		C7	C5	H18	109.593
C8	C6	H19	109.593		C8	C6	H20	109.593
H9	C1	H10	107.170		H11	C2	H12	107.170
H13	C3	H14	107.123		H15	C4	H16	107.123
H17	C5	H18	107.128		H19	C6	H20	107.128
H21	C7	H22	108.221		H21	C7	H23	108.221
H22	C7	H23	108.067		H24	C8	H25	108.221
H24	C8	H26	108.221		H25	C8	H26	108.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.363
2	C	-0.363
3	C	-0.356
4	C	-0.356
5	C	-0.377
6	C	-0.377
7	C	-0.551
8	C	-0.551
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181
16	H	0.181
17	H	0.184
18	H	0.184
19	H	0.184
20	H	0.184
21	H	0.185
22	H	0.185
23	H	0.185
24	H	0.185
25	H	0.185
26	H	0.185

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -55.697 0.313 0.000 y 0.313 -55.305 0.000 z 0.000 0.000 -54.134

Traceless   x y z x -0.977 0.313 0.000 y 0.313 -0.389 0.000 z 0.000 0.000 1.367

Polar 3z2-r2 2.733 x2-y2 -0.392 xy 0.313 xz 0.000 yz 0.000

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

	x	y	z
x	12.434	-2.070	0.000
y	-2.070	13.810	0.000
z	0.000	0.000	10.745

<r²> (average value of r²) Ų

<r2>	688.333
(<r2>)1/2	26.236