CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-314.047372
Energy at 298.15K
HF Energy	-313.290059
Nuclear repulsion energy	433.170230

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3138	3003	0.00
2	A_1g	3062	2930	0.00
3	A_1g	1588	1519	0.00
4	A_1g	1502	1438	0.00
5	A_1g	1323	1266	0.00
6	A_1g	899	860	0.00
7	A_1g	644	616	0.00
8	A_1g	394	377	0.00
9	A_1u	3159	3023	0.00
10	A_1u	1576	1508	0.00
11	A_1u	1003	960	0.00
12	A_1u	277	265	0.00
13	A_1u	96i	91i	0.00
14	A_2g	3141	3005	0.00
15	A_2g	1547	1480	0.00
16	A_2g	991	948	0.00
17	A_2g	168	161	0.00
18	A_2u	3133	2997	163.83
19	A_2u	3052	2920	52.45
20	A_2u	1592	1523	27.45
21	A_2u	1479	1415	23.76
22	A_2u	1259	1204	23.81
23	A_2u	802	767	3.04
24	A_2u	500	478	0.09
25	E_g	3160	3023	0.00
25	E_g	3160	3023	0.00
26	E_g	3124	2989	0.00
26	E_g	3124	2989	0.00
27	E_g	3050	2918	0.00
27	E_g	3050	2918	0.00
28	E_g	1592	1523	0.00
28	E_g	1592	1523	0.00
29	E_g	1564	1496	0.00
29	E_g	1564	1496	0.00
30	E_g	1456	1393	0.00
30	E_g	1456	1393	0.00
31	E_g	1307	1251	0.00
31	E_g	1307	1251	0.00
32	E_g	1102	1055	0.00
32	E_g	1102	1055	0.00
33	E_g	952	911	0.00
33	E_g	952	911	0.00
34	E_g	487	466	0.00
34	E_g	487	466	0.00
35	E_g	396	379	0.00
35	E_g	396	379	0.00
36	E_g	237	227	0.00
36	E_g	237	227	0.00
37	E_u	3153	3017	111.82
37	E_u	3153	3017	111.82
38	E_u	3128	2993	2.74
38	E_u	3128	2993	2.74
39	E_u	3053	2921	41.23
39	E_u	3053	2921	41.23
40	E_u	1577	1509	10.92
40	E_u	1577	1509	10.92
41	E_u	1559	1492	1.17
41	E_u	1559	1492	1.17
42	E_u	1468	1404	14.60
42	E_u	1468	1404	14.60
43	E_u	1246	1192	5.14
43	E_u	1246	1192	5.14
44	E_u	1054	1008	0.41
44	E_u	1054	1008	0.41
45	E_u	960	918	0.77
45	E_u	960	918	0.77
46	E_u	401	384	0.06
46	E_u	401	384	0.06
47	E_u	309	296	0.00
47	E_u	309	296	0.00
48	E_u	252	241	0.01
48	E_u	252	241	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54652.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 52291.6 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 MP2/6-31G

A	B	C
0.07606	0.05421	0.05421

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

Geometric Data calculated at MP2/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.449	1.367
C4	-1.255	-0.725	1.367
C5	1.255	-0.725	1.367
C6	0.000	-1.449	-1.367
C7	-1.255	0.725	-1.367
C8	1.255	0.725	-1.367
H9	0.000	1.403	2.467
H10	-0.892	2.010	1.058
H11	0.892	2.010	1.058
H12	-1.215	-0.701	2.467
H13	-1.295	-1.778	1.058
H14	-2.187	-0.232	1.058
H15	1.215	-0.701	2.467
H16	2.187	-0.232	1.058
H17	1.295	-1.778	1.058
H18	0.000	-1.403	-2.467
H19	-0.892	-2.010	-1.058
H20	0.892	-2.010	-1.058
H21	-1.215	0.701	-2.467
H22	-1.295	1.778	-1.058
H23	-2.187	0.232	-1.058
H24	1.215	0.701	-2.467
H25	2.187	0.232	-1.058
H26	1.295	1.778	-1.058

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		1.5940	1.5574	1.5574	1.5574	2.6047	2.6047	2.6047	2.1812	2.2146	2.2146	2.1812	2.2146	2.2146	2.1812	2.2146	2.2146	3.5529	2.8768	2.8768	3.5529	2.8768	2.8768	3.5529	2.8768	2.8768
C2	1.5940		2.6047	2.6047	2.6047	1.5574	1.5574	1.5574	3.5529	2.8768	2.8768	3.5529	2.8768	2.8768	3.5529	2.8768	2.8768	2.1812	2.2146	2.2146	2.1812	2.2146	2.2146	2.1812	2.2146	2.2146
C3	1.5574	2.6047		2.5102	2.5102	3.9849	3.0949	3.0949	1.1009	1.0984	1.0984	2.7039	3.4908	2.7761	2.7039	2.7761	3.4908	4.7789	4.3178	4.3178	4.0913	2.7684	3.4847	4.0913	3.4847	2.7684
C4	1.5574	2.6047	2.5102		2.5103	3.0949	3.0949	3.9849	2.7039	2.7761	3.4908	1.1009	1.0984	1.0984	2.7039	3.4908	2.7761	4.0913	2.7684	3.4847	4.0913	3.4847	2.7684	4.7789	4.3178	4.3178
C5	1.5574	2.6047	2.5102	2.5103		3.0949	3.9849	3.0949	2.7039	3.4908	2.7761	2.7039	2.7761	3.4908	1.1009	1.0984	1.0984	4.0913	3.4847	2.7684	4.7789	4.3178	4.3178	4.0913	2.7684	3.4847
C6	2.6047	1.5574	3.9849	3.0949	3.0949		2.5102	2.5102	4.7789	4.3178	4.3178	4.0913	2.7684	3.4847	4.0913	3.4847	2.7684	1.1009	1.0984	1.0984	2.7039	3.4908	2.7761	2.7039	2.7761	3.4908
C7	2.6047	1.5574	3.0949	3.0949	3.9849	2.5102		2.5103	4.0913	2.7684	3.4847	4.0913	3.4847	2.7684	4.7789	4.3178	4.3178	2.7039	2.7761	3.4908	1.1009	1.0984	1.0984	2.7039	3.4908	2.7761
C8	2.6047	1.5574	3.0949	3.9849	3.0949	2.5102	2.5103		4.0913	3.4847	2.7684	4.7789	4.3178	4.3178	4.0913	2.7684	3.4847	2.7039	3.4908	2.7761	2.7039	2.7761	3.4908	1.1009	1.0984	1.0984
H9	2.1812	3.5529	1.1009	2.7039	2.7039	4.7789	4.0913	4.0913		1.7754	1.7754	2.4297	3.7120	3.0731	2.4297	3.0731	3.7120	5.6763	4.9868	4.9868	5.1300	3.7737	4.3100	5.1300	4.3100	3.7737
H10	2.2146	2.8768	1.0984	2.7761	3.4908	4.3178	2.7684	3.4847	1.7754		1.7843	3.0731	3.8092	2.5896	3.7120	3.8092	4.3739	4.9868	4.5428	4.8806	3.7737	2.1656	3.0513	4.3100	4.1370	3.0513
H11	2.2146	2.8768	1.0984	3.4908	2.7761	4.3178	3.4847	2.7684	1.7754	1.7843		3.7120	4.3739	3.8092	3.0731	2.5896	3.8092	4.9868	4.8806	4.5428	4.3100	3.0513	4.1370	3.7737	3.0513	2.1656
H12	2.1812	3.5529	2.7039	1.1009	2.7039	4.0913	4.0913	4.7789	2.4297	3.0731	3.7120		1.7754	1.7754	2.4297	3.7120	3.0731	5.1300	3.7737	4.3100	5.1300	4.3100	3.7737	5.6763	4.9868	4.9868
H13	2.2146	2.8768	3.4908	1.0984	2.7761	2.7684	3.4847	4.3178	3.7120	3.8092	4.3739	1.7754		1.7843	3.0731	3.8092	2.5896	3.7737	2.1656	3.0513	4.3100	4.1370	3.0513	4.9868	4.5428	4.8806
H14	2.2146	2.8768	2.7761	1.0984	3.4908	3.4847	2.7684	4.3178	3.0731	2.5896	3.8092	1.7754	1.7843		3.7120	4.3739	3.8092	4.3100	3.0513	4.1370	3.7737	3.0513	2.1656	4.9868	4.8806	4.5428
H15	2.1812	3.5529	2.7039	2.7039	1.1009	4.0913	4.7789	4.0913	2.4297	3.7120	3.0731	2.4297	3.0731	3.7120		1.7754	1.7754	5.1300	4.3100	3.7737	5.6763	4.9868	4.9868	5.1300	3.7737	4.3100
H16	2.2146	2.8768	2.7761	3.4908	1.0984	3.4847	4.3178	2.7684	3.0731	3.8092	2.5896	3.7120	3.8092	4.3739	1.7754		1.7843	4.3100	4.1370	3.0513	4.9868	4.5428	4.8806	3.7737	2.1656	3.0513
H17	2.2146	2.8768	3.4908	2.7761	1.0984	2.7684	4.3178	3.4847	3.7120	4.3739	3.8092	3.0731	2.5896	3.8092	1.7754	1.7843		3.7737	3.0513	2.1656	4.9868	4.8806	4.5428	4.3100	3.0513	4.1370
H18	3.5529	2.1812	4.7789	4.0913	4.0913	1.1009	2.7039	2.7039	5.6763	4.9868	4.9868	5.1300	3.7737	4.3100	5.1300	4.3100	3.7737		1.7754	1.7754	2.4297	3.7120	3.0731	2.4297	3.0731	3.7120
H19	2.8768	2.2146	4.3178	2.7684	3.4847	1.0984	2.7761	3.4908	4.9868	4.5428	4.8806	3.7737	2.1656	3.0513	4.3100	4.1370	3.0513	1.7754		1.7843	3.0731	3.8092	2.5896	3.7120	3.8092	4.3739
H20	2.8768	2.2146	4.3178	3.4847	2.7684	1.0984	3.4908	2.7761	4.9868	4.8806	4.5428	4.3100	3.0513	4.1370	3.7737	3.0513	2.1656	1.7754	1.7843		3.7120	4.3739	3.8092	3.0731	2.5896	3.8092
H21	3.5529	2.1812	4.0913	4.0913	4.7789	2.7039	1.1009	2.7039	5.1300	3.7737	4.3100	5.1300	4.3100	3.7737	5.6763	4.9868	4.9868	2.4297	3.0731	3.7120		1.7754	1.7754	2.4297	3.7120	3.0731
H22	2.8768	2.2146	2.7684	3.4847	4.3178	3.4908	1.0984	2.7761	3.7737	2.1656	3.0513	4.3100	4.1370	3.0513	4.9868	4.5428	4.8806	3.7120	3.8092	4.3739	1.7754		1.7843	3.0731	3.8092	2.5896
H23	2.8768	2.2146	3.4847	2.7684	4.3178	2.7761	1.0984	3.4908	4.3100	3.0513	4.1370	3.7737	3.0513	2.1656	4.9868	4.8806	4.5428	3.0731	2.5896	3.8092	1.7754	1.7843		3.7120	4.3739	3.8092
H24	3.5529	2.1812	4.0913	4.7789	4.0913	2.7039	2.7039	1.1009	5.1300	4.3100	3.7737	5.6763	4.9868	4.9868	5.1300	3.7737	4.3100	2.4297	3.7120	3.0731	2.4297	3.0731	3.7120		1.7754	1.7754
H25	2.8768	2.2146	3.4847	4.3178	2.7684	2.7761	3.4908	1.0984	4.3100	4.1370	3.0513	4.9868	4.5428	4.8806	3.7737	2.1656	3.0513	3.0731	3.8092	2.5896	3.7120	3.8092	4.3739	1.7754		1.7843
H26	2.8768	2.2146	2.7684	4.3178	3.4847	3.4908	2.7761	1.0984	3.7737	3.0513	2.1656	4.9868	4.8806	4.5428	4.3100	3.0513	4.1370	3.7120	4.3739	3.8092	3.0731	2.5896	3.8092	1.7754	1.7843

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.478	C1	C2	C7	111.478
C1	C2	C8	111.478	C1	C3	H9	109.058
C1	C3	H10	111.835	C1	C3	H11	111.835
C1	C4	H12	109.058	C1	C4	H13	111.835
C1	C4	H14	111.835	C1	C5	H15	109.058
C1	C5	H16	111.835	C1	C5	H17	111.835
C2	C1	C3	111.478	C2	C1	C4	111.478
C2	C1	C5	111.478	C2	C6	H18	109.058
C2	C6	H19	111.835	C2	C6	H20	111.835
C2	C7	H21	109.058	C2	C7	H22	111.835
C2	C7	H23	111.835	C2	C8	H24	109.058
C2	C8	H25	111.835	C2	C8	H26	111.835
C3	C1	C4	107.392	C3	C1	C5	107.392
C4	C1	C5	107.392	C6	C2	C7	107.392
C6	C2	C8	107.392	C7	C2	C8	107.392
H9	C3	H10	107.655	H9	C3	H11	107.655
H10	C3	H11	108.632	H12	C4	H13	107.655
H12	C4	H14	107.655	H13	C4	H14	108.632
H15	C5	H16	107.655	H15	C5	H17	107.655
H16	C5	H17	108.632	H18	C6	H19	107.655
H18	C6	H20	107.655	H19	C6	H20	108.632
H21	C7	H22	107.655	H21	C7	H23	107.655
H22	C7	H23	108.632	H24	C8	H25	107.655
H24	C8	H26	107.655	H25	C8	H26	108.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

States and conformations

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

using model chemistry: MP2/6-31G

States and conformations

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