CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-315.406925
Energy at 298.15K	-315.427073
HF Energy	-315.740168
Nuclear repulsion energy	373.511315

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2990	0.00
2	A_g	3027	2921	0.00
3	A_g	3014	2909	0.00
4	A_g	3001	2896	0.00
5	A_g	2999	2894	0.00
6	A_g	1512	1459	0.00
7	A_g	1498	1445	0.00
8	A_g	1486	1434	0.00
9	A_g	1483	1431	0.00
10	A_g	1412	1363	0.00
11	A_g	1402	1353	0.00
12	A_g	1388	1339	0.00
13	A_g	1305	1260	0.00
14	A_g	1154	1114	0.00
15	A_g	1076	1039	0.00
16	A_g	1057	1020	0.00
17	A_g	1004	969	0.00
18	A_g	906	874	0.00
19	A_g	467	450	0.00
20	A_g	274	264	0.00
21	A_g	193	186	0.00
22	A_u	3093	2985	123.68
23	A_u	3063	2956	131.81
24	A_u	3042	2936	1.38
25	A_u	3021	2915	0.14
26	A_u	1499	1446	9.75
27	A_u	1339	1292	0.44
28	A_u	1319	1273	0.28
29	A_u	1238	1195	0.01
30	A_u	1038	1002	0.21
31	A_u	879	848	0.69
32	A_u	755	728	1.11
33	A_u	732	706	5.43
34	A_u	244	236	0.00
35	A_u	163	157	0.00
36	A_u	73	70	0.00
37	A_u	47	45	0.01
38	B_g	3093	2985	0.00
39	B_g	3053	2946	0.00
40	B_g	3030	2924	0.00
41	B_g	3018	2912	0.00
42	B_g	1499	1446	0.00
43	B_g	1339	1292	0.00
44	B_g	1329	1283	0.00
45	B_g	1282	1237	0.00
46	B_g	1210	1167	0.00
47	B_g	963	929	0.00
48	B_g	804	776	0.00
49	B_g	735	709	0.00
50	B_g	247	239	0.00
51	B_g	140	135	0.00
52	B_g	110	106	0.00
53	B_u	3098	2990	80.13
54	B_u	3027	2921	85.45
55	B_u	3017	2912	154.05
56	B_u	3008	2902	5.41
57	B_u	2997	2892	1.50
58	B_u	1517	1464	4.16
59	B_u	1506	1453	1.16
60	B_u	1490	1438	0.69
61	B_u	1482	1430	0.25
62	B_u	1411	1362	0.91
63	B_u	1403	1354	2.29
64	B_u	1353	1305	3.60
65	B_u	1253	1209	8.57
66	B_u	1100	1062	2.96
67	B_u	1072	1034	0.11
68	B_u	1016	980	0.33
69	B_u	889	858	2.43
70	B_u	467	451	0.13
71	B_u	334	322	0.05
72	B_u	80	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53835.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 51951.5 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/6-31G(2df,p)

A	B	C
0.35765	0.01622	0.01588

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.766	0.000
C2	-0.002	-0.766	0.000
C3	-1.401	1.381	0.000
C4	1.401	-1.381	0.000
C5	-1.401	2.913	0.000
C6	1.401	-2.913	0.000
C7	-2.808	3.517	0.000
C8	2.808	-3.517	0.000
H9	0.557	1.128	0.877
H10	0.557	1.128	-0.877
H11	-0.557	-1.128	0.877
H12	-0.557	-1.128	-0.877
H13	-1.957	1.019	-0.877
H14	-1.957	1.019	0.877
H15	1.957	-1.019	-0.877
H16	1.957	-1.019	0.877
H17	-0.847	3.275	0.877
H18	-0.847	3.275	-0.877
H19	0.847	-3.275	0.877
H20	0.847	-3.275	-0.877
H21	-2.776	4.611	0.000
H22	-3.375	3.201	-0.883
H23	-3.375	3.201	0.883
H24	2.776	-4.611	0.000
H25	3.375	-3.201	-0.883
H26	3.375	-3.201	0.883

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		1.5326	1.5322	2.5627	2.5652	3.9366	3.9326	5.1205	1.0991	1.0991	2.1612	2.1612	2.1611	2.1611	2.7885	2.7885	2.7897	2.7897	4.2205	4.2205	4.7436	4.2559	4.2559	6.0507	5.2814	5.2814
C2	1.5326		2.5627	1.5322	3.9366	2.5652	5.1205	3.9326	2.1612	2.1612	1.0991	1.0991	2.7885	2.7885	2.1611	2.1611	4.2205	4.2205	2.7897	2.7897	6.0507	5.2814	5.2814	4.7436	4.2559	4.2559
C3	1.5322	2.5627		3.9346	1.5325	5.1279	2.5578	6.4582	2.1610	2.1610	2.7884	2.7884	1.0993	1.0993	4.2195	4.2195	2.1592	2.1592	5.2439	5.2439	3.5107	2.8263	2.8263	7.3044	6.6772	6.6772
C4	2.5627	1.5322	3.9346		5.1279	1.5325	6.4582	2.5578	2.7884	2.7884	2.1610	2.1610	4.2195	4.2195	1.0993	1.0993	5.2439	5.2439	2.1592	2.1592	7.3044	6.6772	6.6772	3.5107	2.8263	2.8263
C5	2.5652	3.9366	1.5325	5.1279		6.4657	1.5309	7.6857	2.7917	2.7917	4.2206	4.2206	2.1601	2.1601	5.2448	5.2448	1.0983	1.0983	6.6420	6.6420	2.1845	2.1811	2.1811	8.6063	7.8088	7.8088
C6	3.9366	2.5652	5.1279	1.5325	6.4657		7.6857	1.5309	4.2206	4.2206	2.7917	2.7917	5.2448	5.2448	2.1601	2.1601	6.6420	6.6420	1.0983	1.0983	8.6063	7.8088	7.8088	2.1845	2.1811	2.1811
C7	3.9326	5.1205	2.5578	6.4582	1.5309	7.6857		9.0012	4.2195	4.2195	5.2355	5.2355	2.7811	2.7811	6.6369	6.6369	2.1617	2.1617	7.7626	7.7626	1.0948	1.0959	1.0959	9.8616	9.1729	9.1729
C8	5.1205	3.9326	6.4582	2.5578	7.6857	1.5309	9.0012		5.2355	5.2355	4.2195	4.2195	6.6369	6.6369	2.7811	2.7811	7.7626	7.7626	2.1617	2.1617	9.8616	9.1729	9.1729	1.0948	1.0959	1.0959
H9	1.0991	2.1612	2.1610	2.7884	2.7917	4.2206	4.2195	5.2355		1.7541	2.5163	3.0673	3.0674	2.5165	3.1053	2.5626	2.5655	3.1075	4.4122	4.7479	4.9004	4.7811	4.4452	6.2152	5.4568	5.1650
H10	1.0991	2.1612	2.1610	2.7884	2.7917	4.2206	4.2195	5.2355	1.7541		3.0673	2.5163	2.5165	3.0674	2.5626	3.1053	3.1075	2.5655	4.7479	4.4122	4.9004	4.4452	4.7811	6.2152	5.1650	5.4568
H11	2.1612	1.0991	2.7884	2.1610	4.2206	2.7917	5.2355	4.2195	2.5163	3.0673		1.7541	3.1053	2.5626	3.0674	2.5165	4.4122	4.7479	2.5655	3.1075	6.2152	5.4568	5.1650	4.9004	4.7811	4.4452
H12	2.1612	1.0991	2.7884	2.1610	4.2206	2.7917	5.2355	4.2195	3.0673	2.5163	1.7541		2.5626	3.1053	2.5165	3.0674	4.7479	4.4122	3.1075	2.5655	6.2152	5.1650	5.4568	4.9004	4.4452	4.7811
H13	2.1611	2.7885	1.0993	4.2195	2.1601	5.2448	2.7811	6.6369	3.0674	2.5165	3.1053	2.5626		1.7537	4.4122	4.7480	3.0651	2.5140	5.4196	5.1281	3.7875	2.6025	3.1418	7.4071	6.7995	7.0236
H14	2.1611	2.7885	1.0993	4.2195	2.1601	5.2448	2.7811	6.6369	2.5165	3.0674	2.5626	3.1053	1.7537		4.7480	4.4122	2.5140	3.0651	5.1281	5.4196	3.7875	3.1418	2.6025	7.4071	7.0236	6.7995
H15	2.7885	2.1611	4.2195	1.0993	5.2448	2.1601	6.6369	2.7811	3.1053	2.5626	3.0674	2.5165	4.4122	4.7480		1.7537	5.4196	5.1281	3.0651	2.5140	7.4071	6.7995	7.0236	3.7875	2.6025	3.1418
H16	2.7885	2.1611	4.2195	1.0993	5.2448	2.1601	6.6369	2.7811	2.5626	3.1053	2.5165	3.0674	4.7480	4.4122	1.7537		5.1281	5.4196	2.5140	3.0651	7.4071	7.0236	6.7995	3.7875	3.1418	2.6025
H17	2.7897	4.2205	2.1592	5.2439	1.0983	6.6420	2.1617	7.7626	2.5655	3.1075	4.4122	4.7479	3.0651	2.5140	5.4196	5.1281		1.7531	6.7651	6.9886	2.5049	3.0808	2.5287	8.7226	7.9283	7.7305
H18	2.7897	4.2205	2.1592	5.2439	1.0983	6.6420	2.1617	7.7626	3.1075	2.5655	4.7479	4.4122	2.5140	3.0651	5.1281	5.4196	1.7531		6.9886	6.7651	2.5049	2.5287	3.0808	8.7226	7.7305	7.9283
H19	4.2205	2.7897	5.2439	2.1592	6.6420	1.0983	7.7626	2.1617	4.4122	4.7479	2.5655	3.1075	5.4196	5.1281	3.0651	2.5140	6.7651	6.9886		1.7531	8.7226	7.9283	7.7305	2.5049	3.0808	2.5287
H20	4.2205	2.7897	5.2439	2.1592	6.6420	1.0983	7.7626	2.1617	4.7479	4.4122	3.1075	2.5655	5.1281	5.4196	2.5140	3.0651	6.9886	6.7651	1.7531		8.7226	7.7305	7.9283	2.5049	2.5287	3.0808
H21	4.7436	6.0507	3.5107	7.3044	2.1845	8.6063	1.0948	9.8616	4.9004	4.9004	6.2152	6.2152	3.7875	3.7875	7.4071	7.4071	2.5049	2.5049	8.7226	8.7226		1.7685	1.7685	10.7646	9.9821	9.9821
H22	4.2559	5.2814	2.8263	6.6772	2.1811	7.8088	1.0959	9.1729	4.7811	4.4452	5.4568	5.1650	2.6025	3.1418	6.7995	7.0236	3.0808	2.5287	7.9283	7.7305	1.7685		1.7666	9.9821	9.3029	9.4691
H23	4.2559	5.2814	2.8263	6.6772	2.1811	7.8088	1.0959	9.1729	4.4452	4.7811	5.1650	5.4568	3.1418	2.6025	7.0236	6.7995	2.5287	3.0808	7.7305	7.9283	1.7685	1.7666		9.9821	9.4691	9.3029
H24	6.0507	4.7436	7.3044	3.5107	8.6063	2.1845	9.8616	1.0948	6.2152	6.2152	4.9004	4.9004	7.4071	7.4071	3.7875	3.7875	8.7226	8.7226	2.5049	2.5049	10.7646	9.9821	9.9821		1.7685	1.7685
H25	5.2814	4.2559	6.6772	2.8263	7.8088	2.1811	9.1729	1.0959	5.4568	5.1650	4.7811	4.4452	6.7995	7.0236	2.6025	3.1418	7.9283	7.7305	3.0808	2.5287	9.9821	9.3029	9.4691	1.7685		1.7666
H26	5.2814	4.2559	6.6772	2.8263	7.8088	2.1811	9.1729	1.0959	5.1650	5.4568	4.4452	4.7811	7.0236	6.7995	3.1418	2.6025	7.7305	7.9283	2.5287	3.0808	9.9821	9.4691	9.3029	1.7685	1.7666

picture of Octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.521	C1	C2	H11	109.260
C1	C2	H12	109.260	C1	C3	C5	113.547
C1	C3	H13	109.310	C1	C3	H14	109.310
C2	C1	C3	113.521	C2	C1	H9	109.260
C2	C1	H10	109.260	C2	C4	C6	113.547
C2	C4	H15	109.310	C2	C4	H16	109.310
C3	C1	H9	109.261	C3	C1	H10	109.261
C3	C5	C7	113.220	C3	C5	H17	109.196
C3	C5	H18	109.196	C4	C2	H11	109.261
C4	C2	H12	109.261	C4	C6	C8	113.220
C4	C6	H19	109.196	C4	C6	H20	109.196
C5	C3	H13	109.206	C5	C3	H14	109.206
C5	C7	H21	111.460	C5	C7	H22	111.159
C5	C7	H23	111.159	C6	C4	H15	109.206
C6	C4	H16	109.206	C6	C8	H24	111.460
C6	C8	H25	111.159	C6	C8	H26	111.159
C7	C5	H17	109.468	C7	C5	H18	109.468
C8	C6	H19	109.468	C8	C6	H20	109.468
H9	C1	H10	106.003	H11	C2	H12	106.003
H13	C3	H14	105.986	H15	C4	H16	105.986
H17	C5	H18	106.042	H19	C6	H20	106.042
H21	C7	H22	107.688	H21	C7	H23	107.688
H22	C7	H23	107.500	H24	C8	H25	107.688
H24	C8	H26	107.688	H25	C8	H26	107.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	C	-0.158
4	C	-0.158
5	C	-0.163
6	C	-0.163
7	C	-0.379
8	C	-0.379
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.089
14	H	0.089
15	H	0.089
16	H	0.089
17	H	0.093
18	H	0.093
19	H	0.093
20	H	0.093
21	H	0.109
22	H	0.112
23	H	0.112
24	H	0.109
25	H	0.112
26	H	0.112

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (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) Å²

<r²>	684.671
(<r²>)^1/2	26.166

All results from a given calculation for C₈H₁₈ (Octane)

using model chemistry: G4

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H18 (Octane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₈H₁₈ (Octane)