CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-312.546563
Energy at 298.15K
HF Energy	-311.699797
Nuclear repulsion energy	433.193579

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3107	2972	0.00
2	A_1g	3048	2916	0.00
3	A_1g	1598	1528	0.00
4	A_1g	1502	1437	0.00
5	A_1g	1327	1269	0.00
6	A_1g	898	859	0.00
7	A_1g	635	607	0.00
8	A_1g	389	372	0.00
9	A_1u	3127	2991	0.00
10	A_1u	1586	1517	0.00
11	A_1u	1010	966	0.00
12	A_1u	295	282	0.00
13	A_1u	74i	71i	0.00
14	A_2g	3107	2972	0.00
15	A_2g	1557	1489	0.00
16	A_2g	995	951	0.00
17	A_2g	198	189	0.00
18	A_2u	3100	2965	131.61
19	A_2u	3038	2905	37.03
20	A_2u	1601	1531	27.34
21	A_2u	1480	1416	23.83
22	A_2u	1256	1201	25.79
23	A_2u	782	748	3.10
24	A_2u	491	470	0.33
25	E_g	3127	2991	0.00
25	E_g	3127	2991	0.00
26	E_g	3091	2957	0.00
26	E_g	3091	2957	0.00
27	E_g	3034	2902	0.00
27	E_g	3034	2902	0.00
28	E_g	1601	1532	0.00
28	E_g	1601	1532	0.00
29	E_g	1573	1505	0.00
29	E_g	1573	1505	0.00
30	E_g	1459	1395	0.00
30	E_g	1459	1395	0.00
31	E_g	1296	1240	0.00
31	E_g	1296	1240	0.00
32	E_g	1108	1060	0.00
32	E_g	1108	1060	0.00
33	E_g	943	902	0.00
33	E_g	943	902	0.00
34	E_g	478	457	0.00
34	E_g	478	457	0.00
35	E_g	399	382	0.00
35	E_g	399	382	0.00
36	E_g	249	239	0.00
36	E_g	249	239	0.00
37	E_u	3120	2984	93.36
37	E_u	3120	2984	93.36
38	E_u	3095	2960	1.46
38	E_u	3095	2960	1.46
39	E_u	3037	2905	24.92
39	E_u	3037	2905	24.92
40	E_u	1586	1517	11.38
40	E_u	1586	1517	11.38
41	E_u	1569	1501	0.93
41	E_u	1569	1501	0.93
42	E_u	1469	1406	17.60
42	E_u	1469	1406	17.60
43	E_u	1237	1183	5.48
43	E_u	1237	1183	5.48
44	E_u	1060	1014	0.49
44	E_u	1060	1014	0.49
45	E_u	942	901	1.30
45	E_u	942	901	1.30
46	E_u	397	380	0.18
46	E_u	397	380	0.18
47	E_u	309	296	0.01
47	E_u	309	296	0.01
48	E_u	264	253	0.02
48	E_u	264	253	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54469.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 52099.9 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 CCD/3-21G*

A	B	C
0.07600	0.05423	0.05423

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

Geometric Data calculated at CCD/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
C3	0.000	1.451	1.367
C4	-1.257	-0.726	1.367
C5	1.257	-0.726	1.367
C6	0.000	-1.451	-1.367
C7	-1.257	0.726	-1.367
C8	1.257	0.726	-1.367
H9	0.000	1.398	2.467
H10	-0.894	2.006	1.054
H11	0.894	2.006	1.054
H12	-1.211	-0.699	2.467
H13	-1.291	-1.777	1.054
H14	-2.185	-0.229	1.054
H15	1.211	-0.699	2.467
H16	2.185	-0.229	1.054
H17	1.291	-1.777	1.054
H18	0.000	-1.398	-2.467
H19	-0.894	-2.006	-1.054
H20	0.894	-2.006	-1.054
H21	-1.211	0.699	-2.467
H22	-1.291	1.777	-1.054
H23	-2.185	0.229	-1.054
H24	1.211	0.699	-2.467
H25	2.185	0.229	-1.054
H26	1.291	1.777	-1.054

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		1.5867	1.5606	1.5606	1.5606	2.6029	2.6029	2.6029	2.1807	2.2119	2.2119	2.1807	2.2119	2.2119	2.1807	2.2119	2.2119	3.5474	2.8701	2.8701	3.5474	2.8701	2.8701	3.5474	2.8701	2.8701
C2	1.5867		2.6029	2.6029	2.6029	1.5606	1.5606	1.5606	3.5474	2.8701	2.8701	3.5474	2.8701	2.8701	3.5474	2.8701	2.8701	2.1807	2.2119	2.2119	2.1807	2.2119	2.2119	2.1807	2.2119	2.2119
C3	1.5606	2.6029		2.5135	2.5135	3.9879	3.0961	3.0961	1.1006	1.0979	1.0979	2.7016	3.4910	2.7739	2.7016	2.7739	3.4910	4.7771	4.3148	4.3148	4.0907	2.7633	3.4826	4.0907	3.4826	2.7633
C4	1.5606	2.6029	2.5135		2.5135	3.0961	3.0961	3.9879	2.7016	2.7739	3.4910	1.1006	1.0979	1.0979	2.7016	3.4910	2.7739	4.0907	2.7633	3.4826	4.0907	3.4826	2.7633	4.7771	4.3148	4.3148
C5	1.5606	2.6029	2.5135	2.5135		3.0961	3.9879	3.0961	2.7016	3.4910	2.7739	2.7016	2.7739	3.4910	1.1006	1.0979	1.0979	4.0907	3.4826	2.7633	4.7771	4.3148	4.3148	4.0907	2.7633	3.4826
C6	2.6029	1.5606	3.9879	3.0961	3.0961		2.5135	2.5135	4.7771	4.3148	4.3148	4.0907	2.7633	3.4826	4.0907	3.4826	2.7633	1.1006	1.0979	1.0979	2.7016	3.4910	2.7739	2.7016	2.7739	3.4910
C7	2.6029	1.5606	3.0961	3.0961	3.9879	2.5135		2.5135	4.0907	2.7633	3.4826	4.0907	3.4826	2.7633	4.7771	4.3148	4.3148	2.7016	2.7739	3.4910	1.1006	1.0979	1.0979	2.7016	3.4910	2.7739
C8	2.6029	1.5606	3.0961	3.9879	3.0961	2.5135	2.5135		4.0907	3.4826	2.7633	4.7771	4.3148	4.3148	4.0907	2.7633	3.4826	2.7016	3.4910	2.7739	2.7016	2.7739	3.4910	1.1006	1.0979	1.0979
H9	2.1807	3.5474	1.1006	2.7016	2.7016	4.7771	4.0907	4.0907		1.7789	1.7789	2.4219	3.7076	3.0687	2.4219	3.0687	3.7076	5.6710	4.9787	4.9787	5.1279	3.7690	4.3052	5.1279	4.3052	3.7690
H10	2.2119	2.8701	1.0979	2.7739	3.4910	4.3148	2.7633	3.4826	1.7789		1.7875	3.0687	3.8045	2.5816	3.7076	3.8045	4.3691	4.9787	4.5329	4.8726	3.7690	2.1573	3.0444	4.3052	4.1325	3.0444
H11	2.2119	2.8701	1.0979	3.4910	2.7739	4.3148	3.4826	2.7633	1.7789	1.7875		3.7076	4.3691	3.8045	3.0687	2.5816	3.8045	4.9787	4.8726	4.5329	4.3052	3.0444	4.1325	3.7690	3.0444	2.1573
H12	2.1807	3.5474	2.7016	1.1006	2.7016	4.0907	4.0907	4.7771	2.4219	3.0687	3.7076		1.7789	1.7789	2.4219	3.7076	3.0687	5.1279	3.7690	4.3052	5.1279	4.3052	3.7690	5.6710	4.9787	4.9787
H13	2.2119	2.8701	3.4910	1.0979	2.7739	2.7633	3.4826	4.3148	3.7076	3.8045	4.3691	1.7789		1.7875	3.0687	3.8045	2.5816	3.7690	2.1573	3.0444	4.3052	4.1325	3.0444	4.9787	4.5329	4.8726
H14	2.2119	2.8701	2.7739	1.0979	3.4910	3.4826	2.7633	4.3148	3.0687	2.5816	3.8045	1.7789	1.7875		3.7076	4.3691	3.8045	4.3052	3.0444	4.1325	3.7690	3.0444	2.1573	4.9787	4.8726	4.5329
H15	2.1807	3.5474	2.7016	2.7016	1.1006	4.0907	4.7771	4.0907	2.4219	3.7076	3.0687	2.4219	3.0687	3.7076		1.7789	1.7789	5.1279	4.3052	3.7690	5.6710	4.9787	4.9787	5.1279	3.7690	4.3052
H16	2.2119	2.8701	2.7739	3.4910	1.0979	3.4826	4.3148	2.7633	3.0687	3.8045	2.5816	3.7076	3.8045	4.3691	1.7789		1.7875	4.3052	4.1325	3.0444	4.9787	4.5329	4.8726	3.7690	2.1573	3.0444
H17	2.2119	2.8701	3.4910	2.7739	1.0979	2.7633	4.3148	3.4826	3.7076	4.3691	3.8045	3.0687	2.5816	3.8045	1.7789	1.7875		3.7690	3.0444	2.1573	4.9787	4.8726	4.5329	4.3052	3.0444	4.1325
H18	3.5474	2.1807	4.7771	4.0907	4.0907	1.1006	2.7016	2.7016	5.6710	4.9787	4.9787	5.1279	3.7690	4.3052	5.1279	4.3052	3.7690		1.7789	1.7789	2.4219	3.7076	3.0687	2.4219	3.0687	3.7076
H19	2.8701	2.2119	4.3148	2.7633	3.4826	1.0979	2.7739	3.4910	4.9787	4.5329	4.8726	3.7690	2.1573	3.0444	4.3052	4.1325	3.0444	1.7789		1.7875	3.0687	3.8045	2.5816	3.7076	3.8045	4.3691
H20	2.8701	2.2119	4.3148	3.4826	2.7633	1.0979	3.4910	2.7739	4.9787	4.8726	4.5329	4.3052	3.0444	4.1325	3.7690	3.0444	2.1573	1.7789	1.7875		3.7076	4.3691	3.8045	3.0687	2.5816	3.8045
H21	3.5474	2.1807	4.0907	4.0907	4.7771	2.7016	1.1006	2.7016	5.1279	3.7690	4.3052	5.1279	4.3052	3.7690	5.6710	4.9787	4.9787	2.4219	3.0687	3.7076		1.7789	1.7789	2.4219	3.7076	3.0687
H22	2.8701	2.2119	2.7633	3.4826	4.3148	3.4910	1.0979	2.7739	3.7690	2.1573	3.0444	4.3052	4.1325	3.0444	4.9787	4.5329	4.8726	3.7076	3.8045	4.3691	1.7789		1.7875	3.0687	3.8045	2.5816
H23	2.8701	2.2119	3.4826	2.7633	4.3148	2.7739	1.0979	3.4910	4.3052	3.0444	4.1325	3.7690	3.0444	2.1573	4.9787	4.8726	4.5329	3.0687	2.5816	3.8045	1.7789	1.7875		3.7076	4.3691	3.8045
H24	3.5474	2.1807	4.0907	4.7771	4.0907	2.7016	2.7016	1.1006	5.1279	4.3052	3.7690	5.6710	4.9787	4.9787	5.1279	3.7690	4.3052	2.4219	3.7076	3.0687	2.4219	3.0687	3.7076		1.7789	1.7789
H25	2.8701	2.2119	3.4826	4.3148	2.7633	2.7739	3.4910	1.0979	4.3052	4.1325	3.0444	4.9787	4.5329	4.8726	3.7690	2.1573	3.0444	3.0687	3.8045	2.5816	3.7076	3.8045	4.3691	1.7789		1.7875
H26	2.8701	2.2119	2.7633	4.3148	3.4826	3.4910	2.7739	1.0979	3.7690	3.0444	2.1573	4.9787	4.8726	4.5329	4.3052	3.0444	4.1325	3.7076	4.3691	3.8045	3.0687	2.5816	3.8045	1.7789	1.7875

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.584	C1	C2	C7	111.584
C1	C2	C8	111.584	C1	C3	H9	108.830
C1	C3	H10	111.425	C1	C3	H11	111.425
C1	C4	H12	108.830	C1	C4	H13	111.425
C1	C4	H14	111.425	C1	C5	H15	108.830
C1	C5	H16	111.425	C1	C5	H17	111.425
C2	C1	C3	111.584	C2	C1	C4	111.584
C2	C1	C5	111.584	C2	C6	H18	108.830
C2	C6	H19	111.425	C2	C6	H20	111.425
C2	C7	H21	108.830	C2	C7	H22	111.425
C2	C7	H23	111.425	C2	C8	H24	108.830
C2	C8	H25	111.425	C2	C8	H26	111.425
C3	C1	C4	107.278	C3	C1	C5	107.278
C4	C1	C5	107.278	C6	C2	C7	107.278
C6	C2	C8	107.278	C7	C2	C8	107.278
H9	C3	H10	108.030	H9	C3	H11	108.030
H10	C3	H11	108.983	H12	C4	H13	108.030
H12	C4	H14	108.030	H13	C4	H14	108.983
H15	C5	H16	108.030	H15	C5	H17	108.030
H16	C5	H17	108.983	H18	C6	H19	108.030
H18	C6	H20	108.030	H19	C6	H20	108.983
H21	C7	H22	108.030	H21	C7	H23	108.030
H22	C7	H23	108.983	H24	C8	H25	108.030
H24	C8	H26	108.030	H25	C8	H26	108.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)

using model chemistry: CCD/3-21G*

States and conformations

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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)