CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-314.406943
Energy at 298.15K
HF Energy	-313.474344
Nuclear repulsion energy	438.658356

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3237	3007	0.00
2	A_1g	3178	2952	0.00
3	A_1g	1619	1504	0.00
4	A_1g	1542	1433	0.00
5	A_1g	1381	1283	0.00
6	A_1g	956	889	0.00
7	A_1g	684	635	0.00
8	A_1g	405	376	0.00
9	A_1u	3256	3025	0.00
10	A_1u	1596	1483	0.00
11	A_1u	1017	945	0.00
12	A_1u	298	277	0.00
13	A_1u	100i	93i	0.00
14	A_2g	3233	3004	0.00
15	A_2g	1566	1455	0.00
16	A_2g	1002	931	0.00
17	A_2g	176	164	0.00
18	A_2u	3230	3001	188.34
19	A_2u	3164	2939	46.95
20	A_2u	1619	1504	28.38
21	A_2u	1520	1412	30.13
22	A_2u	1286	1195	23.69
23	A_2u	850	790	2.63
24	A_2u	516	479	0.01
25	E_g	3255	3024	0.00
25	E_g	3255	3024	0.00
26	E_g	3219	2991	0.00
26	E_g	3219	2991	0.00
27	E_g	3158	2934	0.00
27	E_g	3158	2934	0.00
28	E_g	1619	1504	0.00
28	E_g	1619	1504	0.00
29	E_g	1583	1470	0.00
29	E_g	1583	1470	0.00
30	E_g	1496	1390	0.00
30	E_g	1496	1390	0.00
31	E_g	1356	1259	0.00
31	E_g	1356	1259	0.00
32	E_g	1129	1049	0.00
32	E_g	1129	1049	0.00
33	E_g	989	919	0.00
33	E_g	989	919	0.00
34	E_g	496	460	0.00
34	E_g	496	460	0.00
35	E_g	416	386	0.00
35	E_g	416	386	0.00
36	E_g	259	241	0.00
36	E_g	259	241	0.00
37	E_u	3248	3018	131.28
37	E_u	3248	3018	131.28
38	E_u	3223	2994	0.58
38	E_u	3223	2994	0.58
39	E_u	3162	2938	38.08
39	E_u	3162	2938	38.08
40	E_u	1601	1488	15.18
40	E_u	1601	1488	15.18
41	E_u	1580	1468	0.68
41	E_u	1580	1468	0.68
42	E_u	1504	1398	18.13
42	E_u	1504	1398	18.13
43	E_u	1288	1196	4.41
43	E_u	1288	1196	4.41
44	E_u	1078	1002	0.43
44	E_u	1078	1002	0.43
45	E_u	998	927	1.06
45	E_u	998	927	1.06
46	E_u	411	382	0.05
46	E_u	411	382	0.05
47	E_u	318	296	0.03
47	E_u	318	296	0.03
48	E_u	280	260	0.01
48	E_u	280	260	0.01

Unscaled Zero Point Vibrational Energy (zpe) 56278.2 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 52288.1 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/6-311G*

A	B	C
0.07833	0.05546	0.05546

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

Geometric Data calculated at CID/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
C3	0.000	1.426	1.354
C4	-1.235	-0.713	1.354
C5	1.235	-0.713	1.354
C6	0.000	-1.426	-1.354
C7	-1.235	0.713	-1.354
C8	1.235	0.713	-1.354
H9	0.000	1.385	2.440
H10	-0.879	1.989	1.057
H11	0.879	1.989	1.057
H12	-1.200	-0.693	2.440
H13	-1.283	-1.756	1.057
H14	-2.162	-0.234	1.057
H15	1.200	-0.693	2.440
H16	2.162	-0.234	1.057
H17	1.283	-1.756	1.057
H18	0.000	-1.385	-2.440
H19	-0.879	-1.989	-1.057
H20	0.879	-1.989	-1.057
H21	-1.200	0.693	-2.440
H22	-1.283	1.756	-1.057
H23	-2.162	0.234	-1.057
H24	1.200	0.693	-2.440
H25	2.162	0.234	-1.057
H26	1.283	1.756	-1.057

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		1.5728	1.5347	1.5347	1.5347	2.5718	2.5718	2.5718	2.1576	2.1916	2.1916	2.1576	2.1916	2.1916	2.1576	2.1916	2.1916	3.5117	2.8511	2.8511	3.5117	2.8511	2.8511	3.5117	2.8511	2.8511
C2	1.5728		2.5718	2.5718	2.5718	1.5347	1.5347	1.5347	3.5117	2.8511	2.8511	3.5117	2.8511	2.8511	3.5117	2.8511	2.8511	2.1576	2.1916	2.1916	2.1576	2.1916	2.1916	2.1576	2.1916	2.1916
C3	1.5347	2.5718		2.4698	2.4698	3.9326	3.0603	3.0603	1.0873	1.0852	1.0852	2.6663	3.4436	2.7418	2.6663	2.7418	3.4436	4.7224	4.2720	4.2720	4.0465	2.7513	3.4512	4.0465	3.4512	2.7513
C4	1.5347	2.5718	2.4698		2.4698	3.0603	3.0603	3.9326	2.6663	2.7418	3.4436	1.0873	1.0852	1.0852	2.6663	3.4436	2.7418	4.0465	2.7513	3.4512	4.0465	3.4512	2.7513	4.7224	4.2720	4.2720
C5	1.5347	2.5718	2.4698	2.4698		3.0603	3.9326	3.0603	2.6663	3.4436	2.7418	2.6663	2.7418	3.4436	1.0873	1.0852	1.0852	4.0465	3.4512	2.7513	4.7224	4.2720	4.2720	4.0465	2.7513	3.4512
C6	2.5718	1.5347	3.9326	3.0603	3.0603		2.4698	2.4698	4.7224	4.2720	4.2720	4.0465	2.7513	3.4512	4.0465	3.4512	2.7513	1.0873	1.0852	1.0852	2.6663	3.4436	2.7418	2.6663	2.7418	3.4436
C7	2.5718	1.5347	3.0603	3.0603	3.9326	2.4698		2.4698	4.0465	2.7513	3.4512	4.0465	3.4512	2.7513	4.7224	4.2720	4.2720	2.6663	2.7418	3.4436	1.0873	1.0852	1.0852	2.6663	3.4436	2.7418
C8	2.5718	1.5347	3.0603	3.9326	3.0603	2.4698	2.4698		4.0465	3.4512	2.7513	4.7224	4.2720	4.2720	4.0465	2.7513	3.4512	2.6663	3.4436	2.7418	2.6663	2.7418	3.4436	1.0873	1.0852	1.0852
H9	2.1576	3.5117	1.0873	2.6663	2.6663	4.7224	4.0465	4.0465		1.7464	1.7464	2.3998	3.6644	3.0348	2.3998	3.0348	3.6644	5.6126	4.9392	4.9392	5.0737	3.7441	4.2703	5.0737	4.2703	3.7441
H10	2.1916	2.8511	1.0852	2.7418	3.4436	4.2720	2.7513	3.4512	1.7464		1.7576	3.0348	3.7669	2.5668	3.6644	3.7669	4.3244	4.9392	4.5057	4.8363	3.7441	2.1655	3.0333	4.2703	4.0990	3.0333
H11	2.1916	2.8511	1.0852	3.4436	2.7418	4.2720	3.4512	2.7513	1.7464	1.7576		3.6644	4.3244	3.7669	3.0348	2.5668	3.7669	4.9392	4.8363	4.5057	4.2703	3.0333	4.0990	3.7441	3.0333	2.1655
H12	2.1576	3.5117	2.6663	1.0873	2.6663	4.0465	4.0465	4.7224	2.3998	3.0348	3.6644		1.7464	1.7464	2.3998	3.6644	3.0348	5.0737	3.7441	4.2703	5.0737	4.2703	3.7441	5.6126	4.9392	4.9392
H13	2.1916	2.8511	3.4436	1.0852	2.7418	2.7513	3.4512	4.2720	3.6644	3.7669	4.3244	1.7464		1.7576	3.0348	3.7669	2.5668	3.7441	2.1655	3.0333	4.2703	4.0990	3.0333	4.9392	4.5057	4.8363
H14	2.1916	2.8511	2.7418	1.0852	3.4436	3.4512	2.7513	4.2720	3.0348	2.5668	3.7669	1.7464	1.7576		3.6644	4.3244	3.7669	4.2703	3.0333	4.0990	3.7441	3.0333	2.1655	4.9392	4.8363	4.5057
H15	2.1576	3.5117	2.6663	2.6663	1.0873	4.0465	4.7224	4.0465	2.3998	3.6644	3.0348	2.3998	3.0348	3.6644		1.7464	1.7464	5.0737	4.2703	3.7441	5.6126	4.9392	4.9392	5.0737	3.7441	4.2703
H16	2.1916	2.8511	2.7418	3.4436	1.0852	3.4512	4.2720	2.7513	3.0348	3.7669	2.5668	3.6644	3.7669	4.3244	1.7464		1.7576	4.2703	4.0990	3.0333	4.9392	4.5057	4.8363	3.7441	2.1655	3.0333
H17	2.1916	2.8511	3.4436	2.7418	1.0852	2.7513	4.2720	3.4512	3.6644	4.3244	3.7669	3.0348	2.5668	3.7669	1.7464	1.7576		3.7441	3.0333	2.1655	4.9392	4.8363	4.5057	4.2703	3.0333	4.0990
H18	3.5117	2.1576	4.7224	4.0465	4.0465	1.0873	2.6663	2.6663	5.6126	4.9392	4.9392	5.0737	3.7441	4.2703	5.0737	4.2703	3.7441		1.7464	1.7464	2.3998	3.6644	3.0348	2.3998	3.0348	3.6644
H19	2.8511	2.1916	4.2720	2.7513	3.4512	1.0852	2.7418	3.4436	4.9392	4.5057	4.8363	3.7441	2.1655	3.0333	4.2703	4.0990	3.0333	1.7464		1.7576	3.0348	3.7669	2.5668	3.6644	3.7669	4.3244
H20	2.8511	2.1916	4.2720	3.4512	2.7513	1.0852	3.4436	2.7418	4.9392	4.8363	4.5057	4.2703	3.0333	4.0990	3.7441	3.0333	2.1655	1.7464	1.7576		3.6644	4.3244	3.7669	3.0348	2.5668	3.7669
H21	3.5117	2.1576	4.0465	4.0465	4.7224	2.6663	1.0873	2.6663	5.0737	3.7441	4.2703	5.0737	4.2703	3.7441	5.6126	4.9392	4.9392	2.3998	3.0348	3.6644		1.7464	1.7464	2.3998	3.6644	3.0348
H22	2.8511	2.1916	2.7513	3.4512	4.2720	3.4436	1.0852	2.7418	3.7441	2.1655	3.0333	4.2703	4.0990	3.0333	4.9392	4.5057	4.8363	3.6644	3.7669	4.3244	1.7464		1.7576	3.0348	3.7669	2.5668
H23	2.8511	2.1916	3.4512	2.7513	4.2720	2.7418	1.0852	3.4436	4.2703	3.0333	4.0990	3.7441	3.0333	2.1655	4.9392	4.8363	4.5057	3.0348	2.5668	3.7669	1.7464	1.7576		3.6644	4.3244	3.7669
H24	3.5117	2.1576	4.0465	4.7224	4.0465	2.6663	2.6663	1.0873	5.0737	4.2703	3.7441	5.6126	4.9392	4.9392	5.0737	3.7441	4.2703	2.3998	3.6644	3.0348	2.3998	3.0348	3.6644		1.7464	1.7464
H25	2.8511	2.1916	3.4512	4.2720	2.7513	2.7418	3.4436	1.0852	4.2703	4.0990	3.0333	4.9392	4.5057	4.8363	3.7441	2.1655	3.0333	3.0348	3.7669	2.5668	3.6644	3.7669	4.3244	1.7464		1.7576
H26	2.8511	2.1916	2.7513	4.2720	3.4512	3.4436	2.7418	1.0852	3.7441	3.0333	2.1655	4.9392	4.8363	4.5057	4.2703	3.0333	4.0990	3.6644	4.3244	3.7669	3.0348	2.5668	3.7669	1.7464	1.7576

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.701	C1	C2	C7	111.701
C1	C2	C8	111.701	C1	C3	H9	109.569
C1	C3	H10	112.413	C1	C3	H11	112.413
C1	C4	H12	109.569	C1	C4	H13	112.413
C1	C4	H14	112.413	C1	C5	H15	109.569
C1	C5	H16	112.413	C1	C5	H17	112.413
C2	C1	C3	111.701	C2	C1	C4	111.701
C2	C1	C5	111.701	C2	C6	H18	109.569
C2	C6	H19	112.413	C2	C6	H20	112.413
C2	C7	H21	109.569	C2	C7	H22	112.413
C2	C7	H23	112.413	C2	C8	H24	109.569
C2	C8	H25	112.413	C2	C8	H26	112.413
C3	C1	C4	107.152	C3	C1	C5	107.152
C4	C1	C5	107.152	C6	C2	C7	107.152
C6	C2	C8	107.152	C7	C2	C8	107.152
H9	C3	H10	107.005	H9	C3	H11	107.005
H10	C3	H11	108.154	H12	C4	H13	107.005
H12	C4	H14	107.005	H13	C4	H14	108.154
H15	C5	H16	107.005	H15	C5	H17	107.005
H16	C5	H17	108.154	H18	C6	H19	107.005
H18	C6	H20	107.005	H19	C6	H20	108.154
H21	C7	H22	107.005	H21	C7	H23	107.005
H22	C7	H23	108.154	H24	C8	H25	107.005
H24	C8	H26	107.005	H25	C8	H26	108.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-311G*

States and conformations

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

using model chemistry: CID/6-311G*

States and conformations

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