All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-54.412991
Energy at 298.15K	-54.432794
Nuclear repulsion energy	214.958422

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/CEP-121G*

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	3236	2924	0.00
2	Ag	3176	2869	0.00
3	Ag	3167	2861	0.00
4	Ag	3163	2858	0.00
5	Ag	3156	2851	0.00
6	Ag	1641	1482	0.00
7	Ag	1628	1471	0.00
8	Ag	1620	1464	0.00
9	Ag	1617	1461	0.00
10	Ag	1559	1409	0.00
11	Ag	1549	1400	0.00
12	Ag	1511	1365	0.00
13	Ag	1407	1271	0.00
14	Ag	1241	1121	0.00
15	Ag	1132	1023	0.00
16	Ag	1115	1007	0.00
17	Ag	1073	970	0.00
18	Ag	960	868	0.00
19	Ag	498	450	0.00
20	Ag	288	260	0.00
21	Ag	207	187	0.00
22	Au	3241	2928	383.58
23	Au	3222	2911	101.09
24	Au	3196	2887	1.62
25	Au	3177	2870	0.08
26	Au	1628	1471	10.83
27	Au	1447	1308	0.55
28	Au	1423	1285	0.91
29	Au	1336	1207	0.11
30	Au	1106	999	0.04
31	Au	940	849	0.17
32	Au	800	723	0.33
33	Au	771	696	2.52
34	Au	258	233	0.00
35	Au	165	149	0.00
36	Au	69	63	0.00
37	Au	50	45	0.01
38	Bg	3239	2926	0.00
39	Bg	3209	2899	0.00
40	Bg	3185	2877	0.00
41	Bg	3177	2870	0.00
42	Bg	1628	1471	0.00
43	Bg	1448	1308	0.00
44	Bg	1434	1295	0.00
45	Bg	1383	1249	0.00
46	Bg	1306	1180	0.00
47	Bg	1028	929	0.00
48	Bg	858	775	0.00
49	Bg	775	700	0.00
50	Bg	261	236	0.00
51	Bg	141	127	0.00
52	Bg	114	103	0.00
53	Bu	3236	2924	174.84
54	Bu	3175	2868	97.91
55	Bu	3171	2865	279.46
56	Bu	3162	2856	19.77
57	Bu	3156	2851	1.92
58	Bu	1644	1485	6.62
59	Bu	1636	1478	0.91
60	Bu	1622	1465	0.88
61	Bu	1617	1461	0.36
62	Bu	1553	1403	2.69
63	Bu	1541	1392	0.44
64	Bu	1464	1323	3.36
65	Bu	1347	1217	6.44
66	Bu	1179	1066	1.00
67	Bu	1130	1021	0.36
68	Bu	1072	969	0.50
69	Bu	947	856	1.53
70	Bu	494	446	0.14
71	Bu	357	323	0.02
72	Bu	83	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57271.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 51738.7 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/CEP-121G*

A	B	C
0.35853	0.01617	0.01583

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.769	0.000
C2	-0.001	-0.769	0.000
C3	-1.411	1.377	0.000
C4	1.411	-1.377	0.000
C5	-1.411	2.914	0.000
C6	1.411	-2.914	0.000
C7	-2.825	3.514	0.000
C8	2.825	-3.514	0.000
H9	0.547	1.128	0.873
H10	0.547	1.128	-0.873
H11	-0.547	-1.128	0.873
H12	-0.547	-1.128	-0.873
H13	-1.959	1.018	-0.873
H14	-1.959	1.018	0.873
H15	1.959	-1.018	-0.873
H16	1.959	-1.018	0.873
H17	-0.866	3.275	0.872
H18	-0.866	3.275	-0.872
H19	0.866	-3.275	0.872
H20	0.866	-3.275	-0.872
H21	-2.791	4.602	0.000
H22	-3.385	3.200	-0.879
H23	-3.385	3.200	0.879
H24	2.791	-4.602	0.000
H25	3.385	-3.200	-0.879
H26	3.385	-3.200	0.879

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		1.5373	1.5372	2.5674	2.5681	3.9433	3.9400	5.1303	1.0907	1.0907	2.1587	2.1587	2.1594	2.1594	2.7906	2.7906	2.7919	2.7919	4.2263	4.2263	4.7424	4.2604	4.2604	6.0524	5.2897	5.2897
C2	1.5373		2.5674	1.5372	3.9433	2.5681	5.1303	3.9400	2.1587	2.1587	1.0907	1.0907	2.7906	2.7906	2.1594	2.1594	4.2263	4.2263	2.7919	2.7919	6.0524	5.2897	5.2897	4.7424	4.2604	4.2604
C3	1.5372	2.5674		3.9428	1.5371	5.1355	2.5629	6.4704	2.1585	2.1585	2.7896	2.7896	1.0909	1.0909	4.2251	4.2251	2.1590	2.1590	5.2523	5.2523	3.5082	2.8277	2.8277	7.3079	6.6878	6.6878
C4	2.5674	1.5372	3.9428		5.1355	1.5371	6.4704	2.5629	2.7896	2.7896	2.1585	2.1585	4.2251	4.2251	1.0909	1.0909	5.2523	5.2523	2.1590	2.1590	7.3079	6.6878	6.6878	3.5082	2.8277	2.8277
C5	2.5681	3.9433	1.5371	5.1355		6.4750	1.5361	7.6984	2.7903	2.7903	4.2244	4.2244	2.1575	2.1575	5.2514	5.2514	1.0900	1.0900	6.6520	6.6520	2.1807	2.1799	2.1799	8.6109	7.8205	7.8205
C6	3.9433	2.5681	5.1355	1.5371	6.4750		7.6984	1.5361	4.2244	4.2244	2.7903	2.7903	5.2514	5.2514	2.1575	2.1575	6.6520	6.6520	1.0900	1.0900	8.6109	7.8205	7.8205	2.1807	2.1799	2.1799
C7	3.9400	5.1303	2.5629	6.4704	1.5361	7.6984		9.0180	4.2224	4.2224	5.2442	5.2442	2.7826	2.7826	6.6474	6.6474	2.1573	2.1573	7.7770	7.7770	1.0881	1.0885	1.0885	9.8701	9.1884	9.1884
C8	5.1303	3.9400	6.4704	2.5629	7.6984	1.5361	9.0180		5.2442	5.2442	4.2224	4.2224	6.6474	6.6474	2.7826	2.7826	7.7770	7.7770	2.1573	2.1573	9.8701	9.1884	9.1884	1.0881	1.0885	1.0885
H9	1.0907	2.1587	2.1585	2.7896	2.7903	4.2244	4.2224	5.2442		1.7453	2.5081	3.0556	3.0559	2.5085	3.1055	2.5687	2.5705	3.1069	4.4147	4.7471	4.8966	4.7779	4.4453	6.2155	5.4642	5.1759
H10	1.0907	2.1587	2.1585	2.7896	2.7903	4.2244	4.2224	5.2442	1.7453		3.0556	2.5081	2.5085	3.0559	2.5687	3.1055	3.1069	2.5705	4.7471	4.4147	4.8966	4.4453	4.7779	6.2155	5.1759	5.4642
H11	2.1587	1.0907	2.7896	2.1585	4.2244	2.7903	5.2442	4.2224	2.5081	3.0556		1.7453	3.1055	2.5687	3.0559	2.5085	4.4147	4.7471	2.5705	3.1069	6.2155	5.4642	5.1759	4.8966	4.7779	4.4453
H12	2.1587	1.0907	2.7896	2.1585	4.2244	2.7903	5.2442	4.2224	3.0556	2.5081	1.7453		2.5687	3.1055	2.5085	3.0559	4.7471	4.4147	3.1069	2.5705	6.2155	5.1759	5.4642	4.8966	4.4453	4.7779
H13	2.1594	2.7906	1.0909	4.2251	2.1575	5.2514	2.7826	6.6474	3.0559	2.5085	3.1055	2.5687		1.7453	4.4150	4.7474	3.0547	2.5072	5.4275	5.1393	3.7814	2.6072	3.1408	7.4102	6.8084	7.0300
H14	2.1594	2.7906	1.0909	4.2251	2.1575	5.2514	2.7826	6.6474	2.5085	3.0559	2.5687	3.1055	1.7453		4.7474	4.4150	2.5072	3.0547	5.1393	5.4275	3.7814	3.1408	2.6072	7.4102	7.0300	6.8084
H15	2.7906	2.1594	4.2251	1.0909	5.2514	2.1575	6.6474	2.7826	3.1055	2.5687	3.0559	2.5085	4.4150	4.7474		1.7453	5.4275	5.1393	3.0547	2.5072	7.4102	6.8084	7.0300	3.7814	2.6072	3.1408
H16	2.7906	2.1594	4.2251	1.0909	5.2514	2.1575	6.6474	2.7826	2.5687	3.1055	2.5085	3.0559	4.7474	4.4150	1.7453		5.1393	5.4275	2.5072	3.0547	7.4102	7.0300	6.8084	3.7814	3.1408	2.6072
H17	2.7919	4.2263	2.1590	5.2523	1.0900	6.6520	2.1573	7.7770	2.5705	3.1069	4.4147	4.7471	3.0547	2.5072	5.4275	5.1393		1.7448	6.7753	6.9964	2.4955	3.0687	2.5200	8.7285	7.9419	7.7465
H18	2.7919	4.2263	2.1590	5.2523	1.0900	6.6520	2.1573	7.7770	3.1069	2.5705	4.7471	4.4147	2.5072	3.0547	5.1393	5.4275	1.7448		6.9964	6.7753	2.4955	2.5200	3.0687	8.7285	7.7465	7.9419
H19	4.2263	2.7919	5.2523	2.1590	6.6520	1.0900	7.7770	2.1573	4.4147	4.7471	2.5705	3.1069	5.4275	5.1393	3.0547	2.5072	6.7753	6.9964		1.7448	8.7285	7.9419	7.7465	2.4955	3.0687	2.5200
H20	4.2263	2.7919	5.2523	2.1590	6.6520	1.0900	7.7770	2.1573	4.7471	4.4147	3.1069	2.5705	5.1393	5.4275	2.5072	3.0547	6.9964	6.7753	1.7448		8.7285	7.7465	7.9419	2.4955	2.5200	3.0687
H21	4.7424	6.0524	3.5082	7.3079	2.1807	8.6109	1.0881	9.8701	4.8966	4.8966	6.2155	6.2155	3.7814	3.7814	7.4102	7.4102	2.4955	2.4955	8.7285	8.7285		1.7577	1.7577	10.7648	9.9901	9.9901
H22	4.2604	5.2897	2.8277	6.6878	2.1799	7.8205	1.0885	9.1884	4.7779	4.4453	5.4642	5.1759	2.6072	3.1408	6.8084	7.0300	3.0687	2.5200	7.9419	7.7465	1.7577		1.7575	9.9901	9.3173	9.4816
H23	4.2604	5.2897	2.8277	6.6878	2.1799	7.8205	1.0885	9.1884	4.4453	4.7779	5.1759	5.4642	3.1408	2.6072	7.0300	6.8084	2.5200	3.0687	7.7465	7.9419	1.7577	1.7575		9.9901	9.4816	9.3173
H24	6.0524	4.7424	7.3079	3.5082	8.6109	2.1807	9.8701	1.0881	6.2155	6.2155	4.8966	4.8966	7.4102	7.4102	3.7814	3.7814	8.7285	8.7285	2.4955	2.4955	10.7648	9.9901	9.9901		1.7577	1.7577
H25	5.2897	4.2604	6.6878	2.8277	7.8205	2.1799	9.1884	1.0885	5.4642	5.1759	4.7779	4.4453	6.8084	7.0300	2.6072	3.1408	7.9419	7.7465	3.0687	2.5200	9.9901	9.3173	9.4816	1.7577		1.7575
H26	5.2897	4.2604	6.6878	2.8277	7.8205	2.1799	9.1884	1.0885	5.1759	5.4642	4.4453	4.7779	7.0300	6.8084	3.1408	2.6072	7.7465	7.9419	2.5200	3.0687	9.9901	9.4816	9.3173	1.7577	1.7575

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.247		C1	C2	H11	109.277
C1	C2	H12	109.277		C1	C3	C5	113.303
C1	C3	H13	109.331		C1	C3	H14	109.331
C2	C1	C3	113.247		C2	C1	H9	109.277
C2	C1	H10	109.277		C2	C4	C6	113.303
C2	C4	H15	109.331		C2	C4	H16	109.331
C3	C1	H9	109.266		C3	C1	H10	109.266
C3	C5	C7	113.013		C3	C5	H17	109.349
C3	C5	H18	109.349		C4	C2	H11	109.266
C4	C2	H12	109.266		C4	C6	C8	113.013
C4	C6	H19	109.349		C4	C6	H20	109.349
C5	C3	H13	109.189		C5	C3	H14	109.189
C5	C7	H21	111.248		C5	C7	H22	111.168
C5	C7	H23	111.168		C6	C4	H15	109.189
C6	C4	H16	109.189		C6	C8	H24	111.248
C6	C8	H25	111.168		C6	C8	H26	111.168
C7	C5	H17	109.291		C7	C5	H18	109.291
C8	C6	H19	109.291		C8	C6	H20	109.291
H9	C1	H10	106.269		H11	C2	H12	106.269
H13	C3	H14	106.255		H15	C4	H16	106.255
H17	C5	H18	106.328		H19	C6	H20	106.328
H21	C7	H22	107.709		H21	C7	H23	107.709
H22	C7	H23	107.664		H24	C8	H25	107.709
H24	C8	H26	107.709		H25	C8	H26	107.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.284
2	C	-0.284
3	C	-0.296
4	C	-0.296
5	C	-0.227
6	C	-0.227
7	C	-0.502
8	C	-0.502
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139
20	H	0.139
21	H	0.170
22	H	0.150
23	H	0.150
24	H	0.170
25	H	0.150
26	H	0.150

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 -57.417 0.795 0.000 y 0.795 -56.518 0.000 z 0.000 0.000 -54.216

Traceless   x y z x -2.050 0.795 0.000 y 0.795 -0.702 0.000 z 0.000 0.000 2.752

Polar 3z2-r2 5.504 x2-y2 -0.899 xy 0.795 xz 0.000 yz 0.000

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

	x	y	z
x	13.549	-1.797	0.000
y	-1.797	14.672	0.000
z	0.000	0.000	11.821

<r²> (average value of r²) Ų

<r2>	545.989
(<r2>)1/2	23.366