CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-312.368470
Energy at 298.15K
HF Energy	-311.702819
Nuclear repulsion energy	435.993314

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3216	2996	0.00
2	A_1g	3161	2945	0.00
3	A_1g	1650	1537	0.00
4	A_1g	1557	1450	0.00
5	A_1g	1377	1283	0.00
6	A_1g	935	871	0.00
7	A_1g	660	614	0.00
8	A_1g	400	373	0.00
9	A_1u	3235	3014	0.00
10	A_1u	1636	1524	0.00
11	A_1u	1045	973	0.00
12	A_1u	304	283	0.00
13	A_1u	76i	71i	0.00
14	A_2g	3214	2994	0.00
15	A_2g	1607	1497	0.00
16	A_2g	1029	958	0.00
17	A_2g	203	189	0.00
18	A_2u	3208	2989	139.78
19	A_2u	3147	2932	38.47
20	A_2u	1652	1539	30.15
21	A_2u	1535	1430	26.21
22	A_2u	1300	1211	29.73
23	A_2u	814	758	3.05
24	A_2u	508	474	0.37
25	E_g	3235	3014	0.00
25	E_g	3235	3014	0.00
26	E_g	3199	2980	0.00
26	E_g	3199	2980	0.00
27	E_g	3142	2927	0.00
27	E_g	3142	2927	0.00
28	E_g	1653	1540	0.00
28	E_g	1653	1540	0.00
29	E_g	1623	1512	0.00
29	E_g	1623	1512	0.00
30	E_g	1512	1409	0.00
30	E_g	1512	1409	0.00
31	E_g	1344	1252	0.00
31	E_g	1344	1252	0.00
32	E_g	1149	1070	0.00
32	E_g	1149	1070	0.00
33	E_g	979	912	0.00
33	E_g	979	912	0.00
34	E_g	493	460	0.00
34	E_g	493	460	0.00
35	E_g	411	383	0.00
35	E_g	411	383	0.00
36	E_g	261	243	0.00
36	E_g	261	243	0.00
37	E_u	3228	3007	98.16
37	E_u	3228	3007	98.16
38	E_u	3202	2983	1.04
38	E_u	3202	2983	1.04
39	E_u	3146	2931	27.06
39	E_u	3146	2931	27.06
40	E_u	1637	1525	13.42
40	E_u	1637	1525	13.42
41	E_u	1619	1508	0.90
41	E_u	1619	1508	0.90
42	E_u	1523	1419	20.22
42	E_u	1523	1419	20.22
43	E_u	1282	1194	6.55
43	E_u	1282	1194	6.55
44	E_u	1099	1024	0.61
44	E_u	1099	1024	0.61
45	E_u	978	911	1.29
45	E_u	978	911	1.29
46	E_u	409	381	0.21
46	E_u	409	381	0.21
47	E_u	317	296	0.01
47	E_u	317	296	0.01
48	E_u	276	257	0.02
48	E_u	276	257	0.02

Unscaled Zero Point Vibrational Energy (zpe) 56374.0 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 52518.0 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 CID/3-21G

A	B	C
0.07702	0.05487	0.05487

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

Geometric Data calculated at CID/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.441	1.360
C4	-1.248	-0.721	1.360
C5	1.248	-0.721	1.360
C6	0.000	-1.441	-1.360
C7	-1.248	0.721	-1.360
C8	1.248	0.721	-1.360
H9	0.000	1.391	2.450
H10	-0.886	1.994	1.051
H11	0.886	1.994	1.051
H12	-1.205	-0.695	2.450
H13	-1.284	-1.764	1.051
H14	-2.170	-0.230	1.051
H15	1.205	-0.695	2.450
H16	2.170	-0.230	1.051
H17	1.284	-1.764	1.051
H18	0.000	-1.391	-2.450
H19	-0.886	-1.994	-1.051
H20	0.886	-1.994	-1.051
H21	-1.205	0.695	-2.450
H22	-1.284	1.764	-1.051
H23	-2.170	0.230	-1.051
H24	1.205	0.695	-2.450
H25	2.170	0.230	-1.051
H26	1.284	1.764	-1.051

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		1.5778	1.5505	1.5505	1.5505	2.5877	2.5877	2.5877	2.1667	2.1977	2.1977	2.1667	2.1977	2.1976	2.1667	2.1976	2.1977	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542
C2	1.5778		2.5877	2.5877	2.5877	1.5505	1.5505	1.5505	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	3.5252	2.8542	2.8542	2.1667	2.1977	2.1977	2.1667	2.1977	2.1976	2.1667	2.1976	2.1977
C3	1.5505	2.5877		2.4967	2.4967	3.9637	3.0786	3.0786	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508
C4	1.5505	2.5877	2.4967		2.4967	3.0786	3.0786	3.9637	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897
C5	1.5505	2.5877	2.4967	2.4967		3.0786	3.9637	3.0786	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626
C6	2.5877	1.5505	3.9637	3.0786	3.0786		2.4967	2.4967	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670
C7	2.5877	1.5505	3.0786	3.0786	3.9637	2.4967		2.4967	4.0653	2.7508	3.4626	4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888	2.6843	3.4670	2.7563
C8	2.5877	1.5505	3.0786	3.9637	3.0786	2.4967	2.4967		4.0653	3.4626	2.7508	4.7477	4.2897	4.2897	4.0653	2.7508	3.4626	2.6843	3.4670	2.7563	2.6843	2.7563	3.4670	1.0913	1.0888	1.0888
H9	2.1667	3.5252	1.0913	2.6843	2.6843	4.7477	4.0653	4.0653		1.7624	1.7624	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480
H10	2.1977	2.8542	1.0888	2.7563	3.4670	4.2897	2.7508	3.4626	1.7624		1.7715	3.0484	3.7792	2.5681	3.6824	3.7792	4.3396	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299
H11	2.1977	2.8542	1.0888	3.4670	2.7563	4.2897	3.4626	2.7508	1.7624	1.7715		3.6824	4.3396	3.7792	3.0484	2.5681	3.7792	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520
H12	2.1667	3.5252	2.6843	1.0913	2.6843	4.0653	4.0653	4.7477	2.4090	3.0484	3.6824		1.7624	1.7624	2.4090	3.6824	3.0484	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499
H13	2.1977	2.8542	3.4670	1.0888	2.7563	2.7508	3.4626	4.2897	3.6824	3.7792	4.3396	1.7624		1.7715	3.0484	3.7793	2.5681	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439
H14	2.1976	2.8542	2.7563	1.0888	3.4670	3.4626	2.7508	4.2897	3.0484	2.5681	3.7792	1.7624	1.7715		3.6824	4.3396	3.7793	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083
H15	2.1667	3.5252	2.6843	2.6843	1.0913	4.0653	4.7477	4.0653	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824		1.7624	1.7624	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797
H16	2.1976	2.8542	2.7563	3.4670	1.0888	3.4626	4.2897	2.7508	3.0484	3.7792	2.5681	3.6824	3.7793	4.3396	1.7624		1.7715	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299
H17	2.1977	2.8542	3.4670	2.7563	1.0888	2.7508	4.2897	3.4626	3.6824	4.3396	3.7792	3.0484	2.5681	3.7793	1.7624	1.7715		3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071
H18	3.5252	2.1667	4.7477	4.0653	4.0653	1.0913	2.6843	2.6843	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480		1.7624	1.7624	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824
H19	2.8542	2.1977	4.2897	2.7508	3.4626	1.0888	2.7563	3.4670	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	1.7624		1.7715	3.0484	3.7792	2.5681	3.6824	3.7792	4.3396
H20	2.8542	2.1977	4.2897	3.4626	2.7508	1.0888	3.4670	2.7563	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	1.7624	1.7715		3.6824	4.3396	3.7792	3.0484	2.5681	3.7792
H21	3.5252	2.1667	4.0653	4.0653	4.7477	2.6843	1.0913	2.6843	5.0941	3.7480	4.2797	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	2.4090	3.0484	3.6824		1.7624	1.7624	2.4090	3.6824	3.0484
H22	2.8542	2.1977	2.7508	3.4626	4.2897	3.4670	1.0888	2.7563	3.7480	2.1520	3.0299	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.6824	3.7792	4.3396	1.7624		1.7715	3.0484	3.7793	2.5681
H23	2.8542	2.1976	3.4626	2.7508	4.2897	2.7563	1.0888	3.4670	4.2797	3.0299	4.1071	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	3.0484	2.5681	3.7792	1.7624	1.7715		3.6824	4.3396	3.7793
H24	3.5252	2.1667	4.0653	4.7477	4.0653	2.6843	2.6843	1.0913	5.0941	4.2797	3.7480	5.6350	4.9499	4.9499	5.0941	3.7480	4.2797	2.4090	3.6824	3.0484	2.4090	3.0484	3.6824		1.7624	1.7624
H25	2.8542	2.1976	3.4626	4.2897	2.7508	2.7563	3.4670	1.0888	4.2797	4.1071	3.0299	4.9499	4.5083	4.8439	3.7480	2.1520	3.0299	3.0484	3.7792	2.5681	3.6824	3.7793	4.3396	1.7624		1.7715
H26	2.8542	2.1977	2.7508	4.2897	3.4626	3.4670	2.7563	1.0888	3.7480	3.0299	2.1520	4.9499	4.8439	4.5083	4.2797	3.0299	4.1071	3.6824	4.3396	3.7792	3.0484	2.5681	3.7793	1.7624	1.7715

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.617	C1	C2	C7	111.617
C1	C2	C8	111.617	C1	C3	H9	108.959
C1	C3	H10	111.550	C1	C3	H11	111.550
C1	C4	H12	108.959	C1	C4	H13	111.550
C1	C4	H14	111.550	C1	C5	H15	108.959
C1	C5	H16	111.550	C1	C5	H17	111.550
C2	C1	C3	111.617	C2	C1	C4	111.617
C2	C1	C5	111.617	C2	C6	H18	108.959
C2	C6	H19	111.550	C2	C6	H20	111.550
C2	C7	H21	108.959	C2	C7	H22	111.550
C2	C7	H23	111.550	C2	C8	H24	108.959
C2	C8	H25	111.550	C2	C8	H26	111.550
C3	C1	C4	107.243	C3	C1	C5	107.243
C4	C1	C5	107.243	C6	C2	C7	107.243
C6	C2	C8	107.243	C7	C2	C8	107.243
H9	C3	H10	107.880	H9	C3	H11	107.880
H10	C3	H11	108.886	H12	C4	H13	107.880
H12	C4	H14	107.880	H13	C4	H14	108.886
H15	C5	H16	107.880	H15	C5	H17	107.880
H16	C5	H17	108.886	H18	C6	H19	107.880
H18	C6	H20	107.880	H19	C6	H20	108.886
H21	C7	H22	107.880	H21	C7	H23	107.880
H22	C7	H23	108.886	H24	C8	H25	107.880
H24	C8	H26	107.880	H25	C8	H26	108.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

States and conformations

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

using model chemistry: CID/3-21G

States and conformations

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