CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-312.385843
Energy at 298.15K
HF Energy	-311.126205
Nuclear repulsion energy	413.043211

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	2936	0.00
2	A₁'	3124	2911	0.00
3	A₁'	1577	1469	0.00
4	A₁'	1416	1319	0.00
5	A₁'	1070	997	0.00
6	A₁'	819	763	0.00
7	A₁'	655	610	0.00
8	A₁"	3154	2938	0.00
9	A₁"	1293	1205	0.00
10	A₁"	945	880	0.00
11	A₁"	76i	71i	0.00
12	A₂'	3173	2956	0.00
13	A₂'	1162	1083	0.00
14	A₂'	815	759	0.00
15	A₂"	3143	2928	166.73
16	A₂"	3113	2901	43.73
17	A₂"	1546	1440	2.25
18	A₂"	1417	1320	0.56
19	A₂"	1011	942	1.60
20	A₂"	824	768	0.52
21	E'	3179	2962	99.62
21	E'	3179	2962	99.62
22	E'	3127	2913	93.93
22	E'	3127	2913	93.93
23	E'	1555	1449	7.88
23	E'	1555	1449	7.88
24	E'	1432	1334	0.02
24	E'	1432	1334	0.02
25	E'	1350	1258	2.75
25	E'	1350	1258	2.75
26	E'	1195	1114	0.05
26	E'	1195	1114	0.05
27	E'	1119	1042	0.07
27	E'	1119	1042	0.07
28	E'	906	844	1.22
28	E'	906	844	1.22
29	E'	851	793	0.49
29	E'	851	793	0.49
30	E'	378	352	0.13
30	E'	378	352	0.13
31	E"	3156	2940	0.00
31	E"	3156	2940	0.00
32	E"	3114	2901	0.00
32	E"	3114	2901	0.00
33	E"	1531	1426	0.00
33	E"	1531	1426	0.00
34	E"	1401	1305	0.00
34	E"	1401	1305	0.00
35	E"	1374	1280	0.00
35	E"	1374	1280	0.00
36	E"	1293	1204	0.00
36	E"	1293	1204	0.00
37	E"	1140	1062	0.00
37	E"	1140	1062	0.00
38	E"	1000	932	0.00
38	E"	1000	932	0.00
39	E"	509	474	0.00
39	E"	509	474	0.00
40	E"	264	246	0.00
40	E"	264	246	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46541.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 43358.4 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 MP3=FULL/6-31+G**

A	B	C
0.08165	0.07854	0.07854

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	0.000	1.445	0.776
C4	1.251	-0.722	0.776
C5	-1.251	-0.722	0.776
C6	0.000	1.445	-0.776
C7	-1.251	-0.722	-0.776
C8	1.251	-0.722	-0.776
H9	0.000	0.000	2.385
H10	0.000	0.000	-2.385
H11	0.876	1.969	1.162
H12	-0.876	1.969	1.162
H13	1.267	-1.743	1.162
H14	2.143	-0.226	1.162
H15	-2.143	-0.226	1.162
H16	-1.267	-1.743	1.162
H17	-0.876	1.969	-1.162
H18	0.876	1.969	-1.162
H19	-1.267	-1.743	-1.162
H20	-2.143	-0.226	-1.162
H21	2.143	-0.226	-1.162
H22	1.267	-1.743	-1.162

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
C1		2.5885	1.5348	1.5348	1.5348	2.5250	2.5250	2.5250	1.0908	3.6793	2.1588	2.1588	2.1588	2.1588	2.1588	2.1588	3.2675	3.2675	3.2675	3.2675	3.2675	3.2675
C2	2.5885		2.5250	2.5250	2.5250	1.5348	1.5348	1.5348	3.6793	1.0908	3.2675	3.2675	3.2675	3.2675	3.2675	3.2675	2.1588	2.1588	2.1588	2.1588	2.1588	2.1588
C3	1.5348	2.5250		2.5026	2.5026	1.5530	2.9452	2.9452	2.1622	3.4760	1.0909	1.0909	3.4519	2.7444	2.7444	3.4519	2.1907	2.1907	3.9401	3.3378	3.3378	3.9401
C4	1.5348	2.5250	2.5026		2.5026	2.9452	2.9452	1.5530	2.1622	3.4760	2.7444	3.4519	1.0909	1.0909	3.4519	2.7444	3.9401	3.3378	3.3378	3.9401	2.1907	2.1907
C5	1.5348	2.5250	2.5026	2.5026		2.9452	1.5530	2.9452	2.1622	3.4760	3.4519	2.7444	2.7444	3.4519	1.0909	1.0909	3.3378	3.9401	2.1907	2.1907	3.9401	3.3378
C6	2.5250	1.5348	1.5530	2.9452	2.9452		2.5026	2.5026	3.4760	2.1622	2.1907	2.1907	3.9401	3.3378	3.3378	3.9401	1.0909	1.0909	3.4519	2.7444	2.7444	3.4519
C7	2.5250	1.5348	2.9452	2.9452	1.5530	2.5026		2.5026	3.4760	2.1622	3.9401	3.3378	3.3378	3.9401	2.1907	2.1907	2.7444	3.4519	1.0909	1.0909	3.4519	2.7444
C8	2.5250	1.5348	2.9452	1.5530	2.9452	2.5026	2.5026		3.4760	2.1622	3.3378	3.9401	2.1907	2.1907	3.9401	3.3378	3.4519	2.7444	2.7444	3.4519	1.0909	1.0909
H9	1.0908	3.6793	2.1622	2.1622	2.1622	3.4760	3.4760	3.4760		4.7701	2.4777	2.4777	2.4777	2.4777	2.4777	2.4777	4.1502	4.1502	4.1502	4.1502	4.1502	4.1502
H10	3.6793	1.0908	3.4760	3.4760	3.4760	2.1622	2.1622	2.1622	4.7701		4.1502	4.1502	4.1502	4.1502	4.1502	4.1502	2.4777	2.4777	2.4777	2.4777	2.4777	2.4777
H11	2.1588	3.2675	1.0909	2.7444	3.4519	2.1907	3.9401	3.3378	2.4777	4.1502		1.7517	3.7322	2.5341	3.7322	4.2858	2.9102	2.3240	4.8753	4.3966	3.4384	4.3966
H12	2.1588	3.2675	1.0909	3.4519	2.7444	2.1907	3.3378	3.9401	2.4777	4.1502	1.7517		4.2858	3.7322	2.5341	3.7322	2.3240	2.9102	4.3966	3.4384	4.3966	4.8753
H13	2.1588	3.2675	3.4519	1.0909	2.7444	3.9401	3.3378	2.1907	2.4777	4.1502	3.7322	4.2858		1.7517	3.7322	2.5341	4.8753	4.3966	3.4384	4.3966	2.9102	2.3240
H14	2.1588	3.2675	2.7444	1.0909	3.4519	3.3378	3.9401	2.1907	2.4777	4.1502	2.5341	3.7322	1.7517		4.2858	3.7322	4.3966	3.4384	4.3966	4.8753	2.3240	2.9102
H15	2.1588	3.2675	2.7444	3.4519	1.0909	3.3378	2.1907	3.9401	2.4777	4.1502	3.7322	2.5341	3.7322	4.2858		1.7517	3.4384	4.3966	2.9102	2.3240	4.8753	4.3966
H16	2.1588	3.2675	3.4519	2.7444	1.0909	3.9401	2.1907	3.3378	2.4777	4.1502	4.2858	3.7322	2.5341	3.7322	1.7517		4.3966	4.8753	2.3240	2.9102	4.3966	3.4384
H17	3.2675	2.1588	2.1907	3.9401	3.3378	1.0909	2.7444	3.4519	4.1502	2.4777	2.9102	2.3240	4.8753	4.3966	3.4384	4.3966		1.7517	3.7322	2.5341	3.7322	4.2858
H18	3.2675	2.1588	2.1907	3.3378	3.9401	1.0909	3.4519	2.7444	4.1502	2.4777	2.3240	2.9102	4.3966	3.4384	4.3966	4.8753	1.7517		4.2858	3.7322	2.5341	3.7322
H19	3.2675	2.1588	3.9401	3.3378	2.1907	3.4519	1.0909	2.7444	4.1502	2.4777	4.8753	4.3966	3.4384	4.3966	2.9102	2.3240	3.7322	4.2858		1.7517	3.7322	2.5341
H20	3.2675	2.1588	3.3378	3.9401	2.1907	2.7444	1.0909	3.4519	4.1502	2.4777	4.3966	3.4384	4.3966	4.8753	2.3240	2.9102	2.5341	3.7322	1.7517		4.2858	3.7322
H21	3.2675	2.1588	3.3378	2.1907	3.9401	2.7444	3.4519	1.0909	4.1502	2.4777	3.4384	4.3966	2.9102	2.3240	4.8753	4.3966	3.7322	2.5341	3.7322	4.2858		1.7517
H22	3.2675	2.1588	3.9401	2.1907	3.3378	3.4519	2.7444	1.0909	4.1502	2.4777	4.3966	4.8753	2.3240	2.9102	4.3966	3.4384	4.2858	3.7322	2.5341	3.7322	1.7517

picture of Bicyclo[2.2.2]octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.716	C1	C3	H11	109.441
C1	C3	H12	109.441	C1	C4	C8	109.716
C1	C4	H13	109.441	C1	C4	H14	109.441
C1	C5	C7	109.716	C1	C5	H15	109.441
C1	C5	H17	74.022	C2	C6	C3	109.716
C2	C6	H17	109.441	C2	C6	H18	109.441
C2	C7	C5	109.716	C2	C7	H19	109.441
C2	C7	H20	109.441	C2	C8	C4	109.716
C2	C8	H21	109.441	C2	C8	H22	109.441
C3	C1	C4	109.225	C3	C1	C5	109.225
C3	C1	H9	109.716	C3	C6	H17	110.694
C3	C6	H18	110.694	C4	C1	C5	109.225
C4	C1	H9	109.716	C4	C8	H21	110.694
C4	C8	H22	110.694	C5	C1	H9	109.716
C5	C7	H19	110.694	C5	C7	H20	110.694
C6	C2	C7	109.225	C6	C2	C8	109.225
C6	C2	H10	109.716	C6	C3	H11	110.694
C6	C3	H12	110.694	C7	C2	C8	109.225
C7	C2	H10	109.716	C7	C5	H15	110.694
C7	C5	H16	110.694	C8	C2	H10	109.716
C8	C4	H13	110.694	C8	C4	H14	110.694
H11	C3	H12	106.800	H13	C4	H14	106.800
H15	C5	H16	106.800	H17	C6	H18	106.800
H19	C7	H20	106.800	H21	C8	H22	106.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-312.386258
Energy at 298.15K	-312.403798
HF Energy	-311.125971
Nuclear repulsion energy	413.877508

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	2946	0.00
2	A₁	3149	2933	0.00
3	A₁	3125	2911	0.00
4	A₁	1576	1468	0.00
5	A₁	1414	1317	0.00
6	A₁	1294	1205	0.00
7	A₁	1065	993	0.00
8	A₁	955	890	0.00
9	A₁	823	766	0.00
10	A₁	649	605	0.00
11	A₁	113	105	0.00
12	A₂	3175	2958	17.40
13	A₂	3146	2930	144.69
14	A₂	3115	2902	41.51
15	A₂	1545	1440	2.23
16	A₂	1418	1321	0.18
17	A₂	1159	1080	0.03
18	A₂	1026	956	1.39
19	A₂	829	772	0.45
20	A₂	789	735	0.17
21	E	3181	2963	91.28
21	E	3181	2963	91.28
22	E	3160	2944	17.62
22	E	3160	2944	17.62
23	E	3126	2912	80.33
23	E	3126	2912	80.33
24	E	3116	2903	5.95
24	E	3116	2903	5.95
25	E	1554	1448	7.71
25	E	1554	1448	7.71
26	E	1534	1429	0.16
26	E	1534	1429	0.16
27	E	1429	1332	0.01
27	E	1429	1332	0.01
28	E	1401	1305	0.05
28	E	1401	1305	0.05
29	E	1374	1280	0.01
29	E	1374	1280	0.01
30	E	1348	1255	1.90
30	E	1348	1255	1.90
31	E	1291	1202	0.56
31	E	1291	1202	0.56
32	E	1184	1103	0.08
32	E	1184	1103	0.08
33	E	1145	1066	0.22
33	E	1145	1066	0.22
34	E	1113	1037	0.07
34	E	1113	1037	0.07
35	E	1001	932	0.03
35	E	1001	932	0.03
36	E	907	845	1.18
36	E	907	845	1.18
37	E	851	793	0.52
37	E	851	793	0.52
38	E	511	476	0.02
38	E	511	476	0.02
39	E	377	351	0.10
39	E	377	351	0.10
40	E	275	257	0.01
40	E	275	257	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46639.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 43449.4 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 MP3=FULL/6-31+G**

A	B	C
0.08182	0.07917	0.07917

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.034	1.444	0.776
C4	1.268	-0.693	0.776
C5	-1.234	-0.751	0.776
C6	0.034	1.444	-0.776
C7	-1.268	-0.693	-0.776
C8	1.234	-0.751	-0.776
H9	0.000	0.000	2.385
H10	0.000	0.000	-2.385
H11	0.802	2.004	1.198
H12	-0.947	1.932	1.122
H13	1.334	-1.696	1.198
H14	2.146	-0.146	1.122
H15	-2.136	-0.307	1.198
H16	-1.199	-1.786	1.122
H17	-0.802	2.004	-1.198
H18	0.947	1.932	-1.122
H19	-1.334	-1.696	-1.198
H20	-2.146	-0.146	-1.122
H21	2.136	-0.307	-1.198
H22	1.199	-1.786	-1.122

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
C1		2.5886	1.5349	1.5349	1.5349	2.5242	2.5242	2.5242	1.0907	3.6794	2.1603	2.1579	2.1603	2.1579	2.1603	2.1579	3.2967	3.2350	3.2967	3.2350	3.2967	3.2350
C2	2.5886		2.5242	2.5242	2.5242	1.5349	1.5349	1.5349	3.6794	1.0907	3.2967	3.2350	3.2967	3.2350	3.2967	3.2350	2.1603	2.1579	2.1603	2.1579	2.1603	2.1579
C3	1.5349	2.5242		2.5021	2.5021	1.5528	2.9147	2.9723	2.1626	3.4752	1.0908	1.0911	3.4515	2.7205	2.7686	3.4511	2.1903	2.1909	3.9305	3.2544	3.4163	3.9438
C4	1.5349	2.5242	2.5021		2.5021	2.9147	2.9723	1.5528	2.1626	3.4752	2.7686	3.4511	1.0908	1.0911	3.4515	2.7205	3.9305	3.2544	3.4163	3.9438	2.1903	2.1909
C5	1.5349	2.5242	2.5021	2.5021		2.9723	1.5528	2.9147	2.1626	3.4752	3.4515	2.7205	2.7686	3.4511	1.0908	1.0911	3.4163	3.9438	2.1903	2.1909	3.9305	3.2544
C6	2.5242	1.5349	1.5528	2.9147	2.9723		2.5021	2.5021	3.4752	2.1626	2.1903	2.1909	3.9305	3.2544	3.4163	3.9438	1.0908	1.0911	3.4515	2.7205	2.7686	3.4511
C7	2.5242	1.5349	2.9147	2.9723	1.5528	2.5021		2.5021	3.4752	2.1626	3.9305	3.2544	3.4163	3.9438	2.1903	2.1909	2.7686	3.4511	1.0908	1.0911	3.4515	2.7205
C8	2.5242	1.5349	2.9723	1.5528	2.9147	2.5021	2.5021		3.4752	2.1626	3.4163	3.9438	2.1903	2.1909	3.9305	3.2544	3.4515	2.7205	2.7686	3.4511	1.0908	1.0911
H9	1.0907	3.6794	2.1626	2.1626	2.1626	3.4752	3.4752	3.4752		4.7701	2.4632	2.4944	2.4632	2.4944	2.4632	2.4944	4.1826	4.1142	4.1826	4.1142	4.1826	4.1142
H10	3.6794	1.0907	3.4752	3.4752	3.4752	2.1626	2.1626	2.1626	4.7701		4.1826	4.1142	4.1826	4.1142	4.1826	4.1142	2.4632	2.4944	2.4632	2.4944	2.4632	2.4944
H11	2.1603	3.2967	1.0908	2.7686	3.4515	2.1903	3.9305	3.4163	2.4632	4.1826		1.7518	3.7381	2.5363	3.7381	4.2860	2.8830	2.3254	4.8981	4.3236	3.5858	4.4606
H12	2.1579	3.2350	1.0911	3.4511	2.7205	2.1909	3.2544	3.9438	2.4944	4.1142	1.7518		4.2860	3.7257	2.5363	3.7257	2.3254	2.9359	4.3236	3.2849	4.4606	4.8434
H13	2.1603	3.2967	3.4515	1.0908	2.7686	3.9305	3.4163	2.1903	2.4632	4.1826	3.7381	4.2860		1.7518	3.7381	2.5363	4.8981	4.3236	3.5858	4.4606	2.8830	2.3254
H14	2.1579	3.2350	2.7205	1.0911	3.4511	3.2544	3.9438	2.1909	2.4944	4.1142	2.5363	3.7257	1.7518		4.2860	3.7257	4.3236	3.2849	4.4606	4.8434	2.3254	2.9359
H15	2.1603	3.2967	2.7686	3.4515	1.0908	3.4163	2.1903	3.9305	2.4632	4.1826	3.7381	2.5363	3.7381	4.2860		1.7518	3.5858	4.4606	2.8830	2.3254	4.8981	4.3236
H16	2.1579	3.2350	3.4511	2.7205	1.0911	3.9438	2.1909	3.2544	2.4944	4.1142	4.2860	3.7257	2.5363	3.7257	1.7518		4.4606	4.8434	2.3254	2.9359	4.3236	3.2849
H17	3.2967	2.1603	2.1903	3.9305	3.4163	1.0908	2.7686	3.4515	4.1826	2.4632	2.8830	2.3254	4.8981	4.3236	3.5858	4.4606		1.7518	3.7381	2.5363	3.7381	4.2860
H18	3.2350	2.1579	2.1909	3.2544	3.9438	1.0911	3.4511	2.7205	4.1142	2.4944	2.3254	2.9359	4.3236	3.2849	4.4606	4.8434	1.7518		4.2860	3.7257	2.5363	3.7257
H19	3.2967	2.1603	3.9305	3.4163	2.1903	3.4515	1.0908	2.7686	4.1826	2.4632	4.8981	4.3236	3.5858	4.4606	2.8830	2.3254	3.7381	4.2860		1.7518	3.7381	2.5363
H20	3.2350	2.1579	3.2544	3.9438	2.1909	2.7205	1.0911	3.4511	4.1142	2.4944	4.3236	3.2849	4.4606	4.8434	2.3254	2.9359	2.5363	3.7257	1.7518		4.2860	3.7257
H21	3.2967	2.1603	3.4163	2.1903	3.9305	2.7686	3.4515	1.0908	4.1826	2.4632	3.5858	4.4606	2.8830	2.3254	4.8981	4.3236	3.7381	2.5363	3.7381	4.2860		1.7518
H22	3.2350	2.1579	3.9438	2.1909	3.2544	3.4511	2.7205	1.0911	4.1142	2.4944	4.4606	4.8434	2.3254	2.9359	4.3236	3.2849	4.2860	3.7257	2.5363	3.7257	1.7518

picture of Bicyclo[2.2.2]octane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.671	C1	C3	H11	109.565
C1	C3	H12	109.358	C1	C4	C8	109.671
C1	C4	H13	109.565	C1	C4	H14	109.358
C1	C5	C7	109.671	C1	C5	H15	109.565
C1	C5	H17	72.470	C2	C6	C3	109.671
C2	C6	H17	109.565	C2	C6	H18	109.358
C2	C7	C5	109.671	C2	C7	H19	109.565
C2	C7	H20	109.358	C2	C8	C4	109.671
C2	C8	H21	109.565	C2	C8	H22	109.358
C3	C1	C4	109.192	C3	C1	C5	109.192
C3	C1	H9	109.749	C3	C6	H17	110.680
C3	C6	H18	110.707	C4	C1	C5	109.192
C4	C1	H9	109.749	C4	C8	H21	110.680
C4	C8	H22	110.707	C5	C1	H9	109.749
C5	C7	H19	110.680	C5	C7	H20	110.707
C6	C2	C7	109.192	C6	C2	C8	109.192
C6	C2	H10	109.749	C6	C3	H11	110.680
C6	C3	H12	110.707	C7	C2	C8	109.192
C7	C2	H10	109.749	C7	C5	H15	110.680
C7	C5	H16	110.707	C8	C2	H10	109.749
C8	C4	H13	110.680	C8	C4	H14	110.707
H11	C3	H12	106.808	H13	C4	H14	106.808
H15	C5	H16	106.808	H17	C6	H18	106.808
H19	C7	H20	106.808	H21	C8	H22	106.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₁₄ (Bicyclo[2.2.2]octane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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 C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₈H₁₄ (Bicyclo[2.2.2]octane)