CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-315.833221
Energy at 298.15K	-315.852587
HF Energy	-315.833221
Nuclear repulsion energy	374.338310

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2981	0.00
2	A_g	3019	2920	0.00
3	A_g	3006	2908	0.00
4	A_g	2993	2895	0.00
5	A_g	2991	2894	0.00
6	A_g	1511	1462	0.00
7	A_g	1498	1449	0.00
8	A_g	1487	1439	0.00
9	A_g	1484	1436	0.00
10	A_g	1414	1368	0.00
11	A_g	1397	1352	0.00
12	A_g	1387	1341	0.00
13	A_g	1307	1264	0.00
14	A_g	1155	1118	0.00
15	A_g	1064	1030	0.00
16	A_g	1048	1014	0.00
17	A_g	1002	970	0.00
18	A_g	904	874	0.00
19	A_g	471	456	0.00
20	A_g	273	264	0.00
21	A_g	194	188	0.00
22	A_u	3076	2976	135.06
23	A_u	3049	2950	126.70
24	A_u	3029	2930	1.06
25	A_u	3008	2910	0.14
26	A_u	1500	1451	13.60
27	A_u	1339	1295	0.55
28	A_u	1318	1275	0.41
29	A_u	1237	1197	0.00
30	A_u	1039	1005	0.14
31	A_u	881	853	0.58
32	A_u	755	730	1.11
33	A_u	728	704	5.31
34	A_u	242	234	0.00
35	A_u	158	153	0.00
36	A_u	70	67	0.01
37	A_u	47	46	0.01
38	B_g	3076	2976	0.00
39	B_g	3040	2941	0.00
40	B_g	3017	2919	0.00
41	B_g	3004	2907	0.00
42	B_g	1500	1451	0.00
43	B_g	1339	1295	0.00
44	B_g	1329	1285	0.00
45	B_g	1282	1240	0.00
46	B_g	1208	1168	0.00
47	B_g	964	933	0.00
48	B_g	806	780	0.00
49	B_g	733	709	0.00
50	B_g	244	237	0.00
51	B_g	135	130	0.00
52	B_g	110	106	0.00
53	B_u	3081	2981	85.68
54	B_u	3018	2920	95.13
55	B_u	3009	2911	164.67
56	B_u	2999	2902	6.15
57	B_u	2989	2892	1.60
58	B_u	1516	1467	12.32
59	B_u	1505	1456	2.09
60	B_u	1491	1443	1.07
61	B_u	1483	1435	0.09
62	B_u	1414	1368	2.86
63	B_u	1400	1354	2.48
64	B_u	1353	1309	1.75
65	B_u	1255	1214	2.01
66	B_u	1100	1064	3.99
67	B_u	1061	1027	0.21
68	B_u	1008	975	0.52
69	B_u	889	860	2.50
70	B_u	469	454	0.15
71	B_u	338	327	0.02
72	B_u	77	74	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53698.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 51953.1 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.36038	0.01626	0.01593

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	-0.000	-0.765	0.000
C3	-1.401	1.380	0.000
C4	1.401	-1.380	0.000
C5	-1.401	2.910	0.000
C6	1.401	-2.910	0.000
C7	-2.805	3.516	0.000
C8	2.805	-3.516	0.000
H9	0.551	1.125	0.875
H10	0.551	1.125	-0.875
H11	-0.551	-1.125	0.875
H12	-0.551	-1.125	-0.875
H13	-1.953	1.022	-0.875
H14	-1.953	1.022	0.875
H15	1.953	-1.022	-0.875
H16	1.953	-1.022	0.875
H17	-0.850	3.269	0.874
H18	-0.850	3.269	-0.874
H19	0.850	-3.269	0.874
H20	0.850	-3.269	-0.874
H21	-2.770	4.606	0.000
H22	-3.369	3.202	-0.881
H23	-3.369	3.202	0.881
H24	2.770	-4.606	0.000
H25	3.369	-3.202	-0.881
H26	3.369	-3.202	0.881

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		1.5305	1.5303	2.5622	2.5623	3.9335	3.9289	5.1179	1.0946	1.0946	2.1547	2.1547	2.1553	2.1553	2.7874	2.7874	2.7855	2.7855	4.2150	4.2150	4.7358	4.2502	4.2502	6.0434	5.2782	5.2782
C2	1.5305		2.5622	1.5303	3.9335	2.5623	5.1179	3.9289	2.1547	2.1547	1.0946	1.0946	2.7874	2.7874	2.1553	2.1553	4.2150	4.2150	2.7855	2.7855	6.0434	5.2782	5.2782	4.7358	4.2502	4.2502
C3	1.5303	2.5622		3.9333	1.5302	5.1245	2.5557	6.4546	2.1544	2.1544	2.7864	2.7864	1.0948	1.0948	4.2167	4.2167	2.1532	2.1532	5.2396	5.2396	3.5043	2.8225	2.8225	7.2962	6.6725	6.6725
C4	2.5622	1.5303	3.9333		5.1245	1.5302	6.4546	2.5557	2.7864	2.7864	2.1544	2.1544	4.2167	4.2167	1.0948	1.0948	5.2396	5.2396	2.1532	2.1532	7.2962	6.6725	6.6725	3.5043	2.8225	2.8225
C5	2.5623	3.9335	1.5302	5.1245		6.4601	1.5293	7.6802	2.7864	2.7864	4.2157	4.2157	2.1535	2.1535	5.2414	5.2414	1.0938	1.0938	6.6351	6.6351	2.1795	2.1757	2.1757	8.5963	7.8029	7.8029
C6	3.9335	2.5623	5.1245	1.5302	6.4601		7.6802	1.5293	4.2157	4.2157	2.7864	2.7864	5.2414	5.2414	2.1535	2.1535	6.6351	6.6351	1.0938	1.0938	8.5963	7.8029	7.8029	2.1795	2.1757	2.1757
C7	3.9289	5.1179	2.5557	6.4546	1.5293	7.6802		8.9954	4.2127	4.2127	5.2327	5.2327	2.7771	2.7771	6.6324	6.6324	2.1556	2.1556	7.7566	7.7566	1.0909	1.0918	1.0918	9.8513	9.1662	9.1662
C8	5.1179	3.9289	6.4546	2.5557	7.6802	1.5293	8.9954		5.2327	5.2327	4.2127	4.2127	6.6324	6.6324	2.7771	2.7771	7.7566	7.7566	2.1556	2.1556	9.8513	9.1662	9.1662	1.0909	1.0918	1.0918
H9	1.0946	2.1547	2.1544	2.7864	2.7864	4.2157	4.2127	5.2327		1.7498	2.5054	3.0560	3.0564	2.5059	3.1038	2.5635	2.5619	3.1021	4.4046	4.7392	4.8904	4.7710	4.4362	6.2076	5.4536	5.1633
H10	1.0946	2.1547	2.1544	2.7864	2.7864	4.2157	4.2127	5.2327	1.7498		3.0560	2.5054	2.5059	3.0564	2.5635	3.1038	3.1021	2.5619	4.7392	4.4046	4.8904	4.4362	4.7710	6.2076	5.1633	5.4536
H11	2.1547	1.0946	2.7864	2.1544	4.2157	2.7864	5.2327	4.2127	2.5054	3.0560		1.7498	3.1038	2.5635	3.0564	2.5059	4.4046	4.7392	2.5619	3.1021	6.2076	5.4536	5.1633	4.8904	4.7710	4.4362
H12	2.1547	1.0946	2.7864	2.1544	4.2157	2.7864	5.2327	4.2127	3.0560	2.5054	1.7498		2.5635	3.1038	2.5059	3.0564	4.7392	4.4046	3.1021	2.5619	6.2076	5.1633	5.4536	4.8904	4.4362	4.7710
H13	2.1553	2.7874	1.0948	4.2167	2.1535	5.2414	2.7771	6.6324	3.0564	2.5059	3.1038	2.5635		1.7499	4.4074	4.7421	3.0541	2.5035	5.4157	5.1254	3.7791	2.5998	3.1371	7.3988	6.7937	7.0169
H14	2.1553	2.7874	1.0948	4.2167	2.1535	5.2414	2.7771	6.6324	2.5059	3.0564	2.5635	3.1038	1.7499		4.7421	4.4074	2.5035	3.0541	5.1254	5.4157	3.7791	3.1371	2.5998	7.3988	7.0169	6.7937
H15	2.7874	2.1553	4.2167	1.0948	5.2414	2.1535	6.6324	2.7771	3.1038	2.5635	3.0564	2.5059	4.4074	4.7421		1.7499	5.4157	5.1254	3.0541	2.5035	7.3988	6.7937	7.0169	3.7791	2.5998	3.1371
H16	2.7874	2.1553	4.2167	1.0948	5.2414	2.1535	6.6324	2.7771	2.5635	3.1038	2.5059	3.0564	4.7421	4.4074	1.7499		5.1254	5.4157	2.5035	3.0541	7.3988	7.0169	6.7937	3.7791	3.1371	2.5998
H17	2.7855	4.2150	2.1532	5.2396	1.0938	6.6351	2.1556	7.7566	2.5619	3.1021	4.4046	4.7392	3.0541	2.5035	5.4157	5.1254		1.7487	6.7564	6.9791	2.4974	3.0705	2.5194	8.7119	7.9220	7.7252
H18	2.7855	4.2150	2.1532	5.2396	1.0938	6.6351	2.1556	7.7566	3.1021	2.5619	4.7392	4.4046	2.5035	3.0541	5.1254	5.4157	1.7487		6.9791	6.7564	2.4974	2.5194	3.0705	8.7119	7.7252	7.9220
H19	4.2150	2.7855	5.2396	2.1532	6.6351	1.0938	7.7566	2.1556	4.4046	4.7392	2.5619	3.1021	5.4157	5.1254	3.0541	2.5035	6.7564	6.9791		1.7487	8.7119	7.9220	7.7252	2.4974	3.0705	2.5194
H20	4.2150	2.7855	5.2396	2.1532	6.6351	1.0938	7.7566	2.1556	4.7392	4.4046	3.1021	2.5619	5.1254	5.4157	2.5035	3.0541	6.9791	6.7564	1.7487		8.7119	7.7252	7.9220	2.4974	2.5194	3.0705
H21	4.7358	6.0434	3.5043	7.2962	2.1795	8.5963	1.0909	9.8513	4.8904	4.8904	6.2076	6.2076	3.7791	3.7791	7.3988	7.3988	2.4974	2.4974	8.7119	8.7119		1.7624	1.7624	10.7499	9.9713	9.9713
H22	4.2502	5.2782	2.8225	6.6725	2.1757	7.8029	1.0918	9.1662	4.7710	4.4362	5.4536	5.1633	2.5998	3.1371	6.7937	7.0169	3.0705	2.5194	7.9220	7.7252	1.7624		1.7616	9.9713	9.2952	9.4607
H23	4.2502	5.2782	2.8225	6.6725	2.1757	7.8029	1.0918	9.1662	4.4362	4.7710	5.1633	5.4536	3.1371	2.5998	7.0169	6.7937	2.5194	3.0705	7.7252	7.9220	1.7624	1.7616		9.9713	9.4607	9.2952
H24	6.0434	4.7358	7.2962	3.5043	8.5963	2.1795	9.8513	1.0909	6.2076	6.2076	4.8904	4.8904	7.3988	7.3988	3.7791	3.7791	8.7119	8.7119	2.4974	2.4974	10.7499	9.9713	9.9713		1.7624	1.7624
H25	5.2782	4.2502	6.6725	2.8225	7.8029	2.1757	9.1662	1.0918	5.4536	5.1633	4.7710	4.4362	6.7937	7.0169	2.5998	3.1371	7.9220	7.7252	3.0705	2.5194	9.9713	9.2952	9.4607	1.7624		1.7616
H26	5.2782	4.2502	6.6725	2.8225	7.8029	2.1757	9.1662	1.0918	5.1633	5.4536	4.4362	4.7710	7.0169	6.7937	3.1371	2.5998	7.7252	7.9220	2.5194	3.0705	9.9713	9.4607	9.2952	1.7624	1.7616

picture of Octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.669	C1	C2	H11	109.198
C1	C2	H12	109.198	C1	C3	C5	113.696
C1	C3	H13	109.254	C1	C3	H14	109.254
C2	C1	C3	113.669	C2	C1	H9	109.198
C2	C1	H10	109.198	C2	C4	C6	113.696
C2	C4	H15	109.254	C2	C4	H16	109.254
C3	C1	H9	109.190	C3	C1	H10	109.190
C3	C5	C7	113.308	C3	C5	H17	109.159
C3	C5	H18	109.159	C4	C2	H11	109.190
C4	C2	H12	109.190	C4	C6	C8	113.308
C4	C6	H19	109.159	C4	C6	H20	109.159
C5	C3	H13	109.126	C5	C3	H14	109.126
C5	C7	H21	111.474	C5	C7	H22	111.120
C5	C7	H23	111.120	C6	C4	H15	109.126
C6	C4	H16	109.126	C6	C8	H24	111.474
C6	C8	H25	111.120	C6	C8	H26	111.120
C7	C5	H17	109.410	C7	C5	H18	109.410
C8	C6	H19	109.410	C8	C6	H20	109.410
H9	C1	H10	106.121	H11	C2	H12	106.121
H13	C3	H14	106.107	H15	C4	H16	106.107
H17	C5	H18	106.144	H19	C6	H20	106.144
H21	C7	H22	107.690	H21	C7	H23	107.690
H22	C7	H23	107.563	H24	C8	H25	107.690
H24	C8	H26	107.690	H25	C8	H26	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	-0.101
4	C	-0.101
5	C	-0.241
6	C	-0.241
7	C	-0.823
8	C	-0.823
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.123
18	H	0.123
19	H	0.123
20	H	0.123
21	H	0.162
22	H	0.178
23	H	0.178
24	H	0.162
25	H	0.178
26	H	0.178

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	-57.634	0.683	0.000
y	0.683	-56.682	0.000
z	0.000	0.000	-54.640

Traceless
	x	y	z
x	-1.973	0.683	0.000
y	0.683	-0.545	0.000
z	0.000	0.000	2.518

Polar
3z²-r²	5.037
x²-y²	-0.952
xy	0.683
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	16.022	-2.565	0.000
y	-2.565	17.440	0.000
z	0.000	0.000	13.027

<r²> (average value of r²) Å²

<r²>	683.521
(<r²>)^1/2	26.144

All results from a given calculation for C₈H₁₈ (Octane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C8H18 (Octane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₁₈ (Octane)