CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-311.360963
Energy at 298.15K
HF Energy	-311.214727
Nuclear repulsion energy	430.769761

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 B2PLYP=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3528	3528	0.00
2	A_1g	3361	3361	0.00
3	A_1g	1728	1728	0.00
4	A_1g	1625	1625	0.00
5	A_1g	1455	1455	0.00
6	A_1g	995	995	0.00
7	A_1g	684	684	0.00
8	A_1g	387	387	0.00
9	A_1u	3542	3542	0.00
10	A_1u	1730	1730	0.00
11	A_1u	1069	1069	0.00
12	A_1u	274	274	0.00
13	A_1u	70i	70i	0.00
14	A_2g	3535	3535	0.00
15	A_2g	1708	1708	0.00
16	A_2g	1059	1059	0.00
17	A_2g	173	173	0.00
18	A_2u	3526	3526	16.94
19	A_2u	3356	3356	3.76
20	A_2u	1725	1725	9.71
21	A_2u	1607	1607	2.51
22	A_2u	1335	1335	50.89
23	A_2u	876	876	1.36
24	A_2u	493	493	0.03
25	E_g	3543	3543	0.00
25	E_g	3543	3543	0.00
26	E_g	3523	3523	0.00
26	E_g	3523	3523	0.00
27	E_g	3357	3357	0.00
27	E_g	3357	3357	0.00
28	E_g	1736	1736	0.00
28	E_g	1736	1736	0.00
29	E_g	1712	1712	0.00
29	E_g	1712	1712	0.00
30	E_g	1591	1591	0.00
30	E_g	1591	1591	0.00
31	E_g	1416	1416	0.00
31	E_g	1416	1416	0.00
32	E_g	1168	1168	0.00
32	E_g	1168	1168	0.00
33	E_g	1029	1029	0.00
33	E_g	1029	1029	0.00
34	E_g	493	493	0.00
34	E_g	493	493	0.00
35	E_g	385	385	0.00
35	E_g	385	385	0.00
36	E_g	230	230	0.00
36	E_g	230	230	0.00
37	E_u	3540	3540	8.25
37	E_u	3540	3540	8.25
38	E_u	3525	3525	0.37
38	E_u	3525	3525	0.38
39	E_u	3360	3360	6.20
39	E_u	3360	3360	6.20
40	E_u	1724	1724	3.08
40	E_u	1724	1724	3.08
41	E_u	1711	1711	0.57
41	E_u	1711	1711	0.57
42	E_u	1596	1596	0.12
42	E_u	1596	1596	0.12
43	E_u	1346	1346	14.25
43	E_u	1346	1346	14.25
44	E_u	1127	1127	0.27
44	E_u	1127	1127	0.27
45	E_u	1039	1039	2.48
45	E_u	1039	1039	2.48
46	E_u	395	395	0.18
46	E_u	395	395	0.18
47	E_u	305	305	0.00
47	E_u	305	305	0.00
48	E_u	233	233	0.03
48	E_u	233	233	0.03

Unscaled Zero Point Vibrational Energy (zpe) 59933.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 59933.3 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 B2PLYP=FULL/STO-3G

A	B	C
0.07500	0.05355	0.05355

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
C2	0.000	0.000	-0.803
C3	0.000	1.461	1.376
C4	-1.265	-0.730	1.376
C5	1.265	-0.730	1.376
C6	0.000	-1.461	-1.376
C7	-1.265	0.730	-1.376
C8	1.265	0.730	-1.376
H9	0.000	1.422	2.475
H10	-0.892	2.018	1.058
H11	0.892	2.018	1.058
H12	-1.231	-0.711	2.475
H13	-1.301	-1.781	1.058
H14	-2.193	-0.236	1.058
H15	1.231	-0.711	2.475
H16	2.193	-0.236	1.058
H17	1.301	-1.781	1.058
H18	0.000	-1.422	-2.475
H19	-0.892	-2.018	-1.058
H20	0.892	-2.018	-1.058
H21	-1.231	0.711	-2.475
H22	-1.301	1.781	-1.058
H23	-2.193	0.236	-1.058
H24	1.231	0.711	-2.475
H25	2.193	0.236	-1.058
H26	1.301	1.781	-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		1.6065	1.5693	1.5693	1.5693	2.6238	2.6238	2.6238	2.1950	2.2207	2.2207	2.1950	2.2207	2.2207	2.1950	2.2207	2.2207	3.5737	2.8864	2.8864	3.5737	2.8864	2.8864	3.5737	2.8864	2.8864
C2	1.6065		2.6238	2.6238	2.6238	1.5693	1.5693	1.5693	3.5737	2.8864	2.8864	3.5737	2.8864	2.8864	3.5737	2.8864	2.8864	2.1950	2.2207	2.2207	2.1950	2.2207	2.2207	2.1950	2.2207	2.2207
C3	1.5693	2.6238		2.5305	2.5305	4.0142	3.1162	3.1162	1.0998	1.0984	1.0984	2.7280	3.5080	2.7915	2.7280	2.7915	3.5080	4.8110	4.3385	4.3385	4.1126	2.7790	3.4981	4.1126	3.4981	2.7790
C4	1.5693	2.6238	2.5305		2.5305	3.1162	3.1162	4.0142	2.7280	2.7915	3.5080	1.0998	1.0984	1.0984	2.7280	3.5080	2.7915	4.1126	2.7790	3.4981	4.1126	3.4981	2.7790	4.8110	4.3385	4.3385
C5	1.5693	2.6238	2.5305	2.5305		3.1162	4.0142	3.1162	2.7280	3.5080	2.7915	2.7280	2.7915	3.5080	1.0998	1.0984	1.0984	4.1126	3.4981	2.7790	4.8110	4.3385	4.3385	4.1126	2.7790	3.4981
C6	2.6238	1.5693	4.0142	3.1162	3.1162		2.5305	2.5305	4.8110	4.3385	4.3385	4.1126	2.7790	3.4981	4.1126	3.4981	2.7790	1.0998	1.0984	1.0984	2.7280	3.5080	2.7915	2.7280	2.7915	3.5080
C7	2.6238	1.5693	3.1162	3.1162	4.0142	2.5305		2.5305	4.1126	2.7790	3.4981	4.1126	3.4981	2.7790	4.8110	4.3385	4.3385	2.7280	2.7915	3.5080	1.0998	1.0984	1.0984	2.7280	3.5080	2.7915
C8	2.6238	1.5693	3.1162	4.0142	3.1162	2.5305	2.5305		4.1126	3.4981	2.7790	4.8110	4.3385	4.3385	4.1126	2.7790	3.4981	2.7280	3.5080	2.7915	2.7280	2.7915	3.5080	1.0998	1.0984	1.0984
H9	2.1950	3.5737	1.0998	2.7280	2.7280	4.8110	4.1126	4.1126		1.7772	1.7772	2.4629	3.7366	3.0933	2.4629	3.0933	3.7366	5.7094	5.0112	5.0112	5.1508	3.7827	4.3246	5.1508	4.3246	3.7827
H10	2.2207	2.8864	1.0984	2.7915	3.5080	4.3385	2.7790	3.4981	1.7772		1.7838	3.0933	3.8209	2.6027	3.7366	3.8209	4.3865	5.0112	4.5566	4.8934	3.7827	2.1687	3.0571	4.3246	4.1437	3.0571
H11	2.2207	2.8864	1.0984	3.5080	2.7915	4.3385	3.4981	2.7790	1.7772	1.7838		3.7366	4.3865	3.8209	3.0933	2.6027	3.8209	5.0112	4.8934	4.5566	4.3246	3.0571	4.1437	3.7827	3.0571	2.1687
H12	2.1950	3.5737	2.7280	1.0998	2.7280	4.1126	4.1126	4.8110	2.4629	3.0933	3.7366		1.7772	1.7772	2.4629	3.7366	3.0933	5.1508	3.7827	4.3246	5.1508	4.3246	3.7827	5.7094	5.0112	5.0112
H13	2.2207	2.8864	3.5080	1.0984	2.7915	2.7790	3.4981	4.3385	3.7366	3.8209	4.3865	1.7772		1.7838	3.0933	3.8209	2.6027	3.7827	2.1687	3.0571	4.3246	4.1437	3.0571	5.0112	4.5566	4.8933
H14	2.2207	2.8864	2.7915	1.0984	3.5080	3.4981	2.7790	4.3385	3.0933	2.6027	3.8209	1.7772	1.7838		3.7366	4.3865	3.8209	4.3246	3.0571	4.1437	3.7827	3.0571	2.1687	5.0112	4.8934	4.5566
H15	2.1950	3.5737	2.7280	2.7280	1.0998	4.1126	4.8110	4.1126	2.4629	3.7366	3.0933	2.4629	3.0933	3.7366		1.7772	1.7772	5.1508	4.3246	3.7827	5.7094	5.0112	5.0112	5.1508	3.7827	4.3246
H16	2.2207	2.8864	2.7915	3.5080	1.0984	3.4981	4.3385	2.7790	3.0933	3.8209	2.6027	3.7366	3.8209	4.3865	1.7772		1.7838	4.3246	4.1437	3.0571	5.0112	4.5566	4.8934	3.7827	2.1687	3.0571
H17	2.2207	2.8864	3.5080	2.7915	1.0984	2.7790	4.3385	3.4981	3.7366	4.3865	3.8209	3.0933	2.6027	3.8209	1.7772	1.7838		3.7827	3.0571	2.1687	5.0112	4.8933	4.5566	4.3246	3.0571	4.1437
H18	3.5737	2.1950	4.8110	4.1126	4.1126	1.0998	2.7280	2.7280	5.7094	5.0112	5.0112	5.1508	3.7827	4.3246	5.1508	4.3246	3.7827		1.7772	1.7772	2.4629	3.7366	3.0933	2.4629	3.0933	3.7366
H19	2.8864	2.2207	4.3385	2.7790	3.4981	1.0984	2.7915	3.5080	5.0112	4.5566	4.8934	3.7827	2.1687	3.0571	4.3246	4.1437	3.0571	1.7772		1.7838	3.0933	3.8209	2.6027	3.7366	3.8209	4.3865
H20	2.8864	2.2207	4.3385	3.4981	2.7790	1.0984	3.5080	2.7915	5.0112	4.8934	4.5566	4.3246	3.0571	4.1437	3.7827	3.0571	2.1687	1.7772	1.7838		3.7366	4.3865	3.8209	3.0933	2.6027	3.8209
H21	3.5737	2.1950	4.1126	4.1126	4.8110	2.7280	1.0998	2.7280	5.1508	3.7827	4.3246	5.1508	4.3246	3.7827	5.7094	5.0112	5.0112	2.4629	3.0933	3.7366		1.7772	1.7772	2.4629	3.7366	3.0933
H22	2.8864	2.2207	2.7790	3.4981	4.3385	3.5080	1.0984	2.7915	3.7827	2.1687	3.0571	4.3246	4.1437	3.0571	5.0112	4.5566	4.8933	3.7366	3.8209	4.3865	1.7772		1.7838	3.0933	3.8209	2.6027
H23	2.8864	2.2207	3.4981	2.7790	4.3385	2.7915	1.0984	3.5080	4.3246	3.0571	4.1437	3.7827	3.0571	2.1687	5.0112	4.8934	4.5566	3.0933	2.6027	3.8209	1.7772	1.7838		3.7366	4.3865	3.8209
H24	3.5737	2.1950	4.1126	4.8110	4.1126	2.7280	2.7280	1.0998	5.1508	4.3246	3.7827	5.7094	5.0112	5.0112	5.1508	3.7827	4.3246	2.4629	3.7366	3.0933	2.4629	3.0933	3.7366		1.7772	1.7772
H25	2.8864	2.2207	3.4981	4.3385	2.7790	2.7915	3.5080	1.0984	4.3246	4.1437	3.0571	5.0112	4.5566	4.8934	3.7827	2.1687	3.0571	3.0933	3.8209	2.6027	3.7366	3.8209	4.3865	1.7772		1.7838
H26	2.8864	2.2207	2.7790	4.3385	3.4981	3.5080	2.7915	1.0984	3.7827	3.0571	2.1687	5.0112	4.8933	4.5566	4.3246	3.0571	4.1437	3.7366	4.3865	3.8209	3.0933	2.6027	3.8209	1.7772	1.7838

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.415	C1	C2	C7	111.415
C1	C2	C8	111.415	C1	C3	H9	109.384
C1	C3	H10	111.476	C1	C3	H11	111.476
C1	C4	H12	109.384	C1	C4	H13	111.476
C1	C4	H14	111.476	C1	C5	H15	109.384
C1	C5	H16	111.476	C1	C5	H17	111.476
C2	C1	C3	111.415	C2	C1	C4	111.415
C2	C1	C5	111.415	C2	C6	H18	109.384
C2	C6	H19	111.476	C2	C6	H20	111.476
C2	C7	H21	109.384	C2	C7	H22	111.476
C2	C7	H23	111.476	C2	C8	H24	109.384
C2	C8	H25	111.476	C2	C8	H26	111.476
C3	C1	C4	107.459	C3	C1	C5	107.459
C4	C1	C5	107.459	C6	C2	C7	107.459
C6	C2	C8	107.459	C7	C2	C8	107.459
H9	C3	H10	107.895	H9	C3	H11	107.895
H10	C3	H11	108.584	H12	C4	H13	107.895
H12	C4	H14	107.895	H13	C4	H14	108.584
H15	C5	H16	107.895	H15	C5	H17	107.895
H16	C5	H17	108.584	H18	C6	H19	107.895
H18	C6	H20	107.895	H19	C6	H20	108.584
H21	C7	H22	107.895	H21	C7	H23	107.895
H22	C7	H23	108.584	H24	C8	H25	107.895
H24	C8	H26	107.895	H25	C8	H26	108.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

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