CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-314.856573
Energy at 298.15K
HF Energy	-313.520252
Nuclear repulsion energy	437.739164

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3145	2981	0.00
2	A_1g	3081	2921	0.00
3	A_1g	1556	1475	0.00
4	A_1g	1479	1402	0.00
5	A_1g	1330	1260	0.00
6	A_1g	921	873	0.00
7	A_1g	664	629	0.00
8	A_1g	391	371	0.00
9	A_1u	3164	3000	0.00
10	A_1u	1528	1449	0.00
11	A_1u	984	933	0.00
12	A_1u	261	247	0.00
13	A_1u	126i	120i	0.00
14	A_2g	3145	2981	0.00
15	A_2g	1500	1422	0.00
16	A_2g	970	919	0.00
17	A_2g	67	63	0.00
18	A_2u	3139	2976	157.70
19	A_2u	3070	2910	47.58
20	A_2u	1554	1473	21.37
21	A_2u	1457	1382	23.75
22	A_2u	1239	1175	16.52
23	A_2u	822	779	1.67
24	A_2u	493	467	0.04
25	E_g	3164	2999	0.00
25	E_g	3164	2999	0.00
26	E_g	3131	2968	0.00
26	E_g	3131	2968	0.00
27	E_g	3065	2906	0.00
27	E_g	3065	2906	0.00
28	E_g	1549	1468	0.00
28	E_g	1549	1468	0.00
29	E_g	1518	1439	0.00
29	E_g	1518	1439	0.00
30	E_g	1432	1358	0.00
30	E_g	1432	1358	0.00
31	E_g	1310	1242	0.00
31	E_g	1310	1242	0.00
32	E_g	1090	1033	0.00
32	E_g	1090	1033	0.00
33	E_g	957	907	0.00
33	E_g	957	907	0.00
34	E_g	477	452	0.00
34	E_g	477	452	0.00
35	E_g	396	376	0.00
35	E_g	396	376	0.00
36	E_g	231	219	0.00
36	E_g	231	219	0.00
37	E_u	3157	2993	110.77
37	E_u	3157	2993	110.77
38	E_u	3134	2971	1.50
38	E_u	3134	2971	1.50
39	E_u	3069	2910	38.56
39	E_u	3069	2910	38.56
40	E_u	1533	1453	9.78
40	E_u	1533	1453	9.78
41	E_u	1516	1437	0.41
41	E_u	1516	1437	0.41
42	E_u	1440	1365	10.99
42	E_u	1440	1365	10.98
43	E_u	1242	1177	3.31
43	E_u	1242	1177	3.31
44	E_u	1040	986	0.32
44	E_u	1040	986	0.32
45	E_u	965	915	0.31
45	E_u	965	915	0.31
46	E_u	394	374	0.00
46	E_u	394	374	0.00
47	E_u	308	292	0.01
47	E_u	308	292	0.01
48	E_u	247	234	0.03
48	E_u	247	234	0.03

Unscaled Zero Point Vibrational Energy (zpe) 54279.6 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 51457.1 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 CCD/TZVP

A	B	C
0.07792	0.05535	0.05535

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

Geometric Data calculated at CCD/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.787
C2	0.000	0.000	-0.787
C3	0.000	1.430	1.354
C4	-1.239	-0.715	1.354
C5	1.239	-0.715	1.354
C6	0.000	-1.430	-1.354
C7	-1.239	0.715	-1.354
C8	1.239	0.715	-1.354
H9	0.000	1.386	2.446
H10	-0.885	1.992	1.052
H11	0.885	1.992	1.052
H12	-1.200	-0.693	2.446
H13	-1.282	-1.763	1.052
H14	-2.168	-0.229	1.052
H15	1.200	-0.693	2.446
H16	2.168	-0.229	1.052
H17	1.282	-1.763	1.052
H18	0.000	-1.386	-2.446
H19	-0.885	-1.992	-1.052
H20	0.885	-1.992	-1.052
H21	-1.200	0.693	-2.446
H22	-1.282	1.763	-1.052
H23	-2.168	0.229	-1.052
H24	1.200	0.693	-2.446
H25	2.168	0.229	-1.052
H26	1.282	1.763	-1.052

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		1.5731	1.5385	1.5385	1.5385	2.5742	2.5742	2.5742	2.1622	2.1960	2.1960	2.1622	2.1960	2.1960	2.1622	2.1960	2.1960	3.5173	2.8516	2.8516	3.5173	2.8516	2.8516	3.5173	2.8516	2.8516
C2	1.5731		2.5742	2.5742	2.5742	1.5385	1.5385	1.5385	3.5173	2.8516	2.8516	3.5173	2.8516	2.8516	3.5173	2.8516	2.8516	2.1622	2.1960	2.1960	2.1622	2.1960	2.1960	2.1622	2.1960	2.1960
C3	1.5385	2.5742		2.4771	2.4771	3.9386	3.0621	3.0621	1.0934	1.0913	1.0913	2.6722	3.4541	2.7467	2.6722	2.7467	3.4541	4.7297	4.2757	4.2757	4.0528	2.7463	3.4538	4.0528	3.4538	2.7463
C4	1.5385	2.5742	2.4771		2.4771	3.0621	3.0621	3.9386	2.6722	2.7467	3.4541	1.0934	1.0913	1.0913	2.6722	3.4541	2.7467	4.0528	2.7463	3.4538	4.0528	3.4538	2.7463	4.7297	4.2757	4.2757
C5	1.5385	2.5742	2.4771	2.4771		3.0621	3.9386	3.0621	2.6722	3.4541	2.7467	2.6722	2.7467	3.4541	1.0934	1.0913	1.0913	4.0528	3.4538	2.7463	4.7297	4.2757	4.2757	4.0528	2.7463	3.4538
C6	2.5742	1.5385	3.9386	3.0621	3.0621		2.4771	2.4771	4.7297	4.2757	4.2757	4.0528	2.7463	3.4538	4.0528	3.4538	2.7463	1.0934	1.0913	1.0913	2.6722	3.4541	2.7467	2.6722	2.7467	3.4541
C7	2.5742	1.5385	3.0621	3.0621	3.9386	2.4771		2.4771	4.0528	2.7463	3.4538	4.0528	3.4538	2.7463	4.7297	4.2757	4.2757	2.6722	2.7467	3.4541	1.0934	1.0913	1.0913	2.6722	3.4541	2.7467
C8	2.5742	1.5385	3.0621	3.9386	3.0621	2.4771	2.4771		4.0528	3.4538	2.7463	4.7297	4.2757	4.2757	4.0528	2.7463	3.4538	2.6722	3.4541	2.7467	2.6722	2.7467	3.4541	1.0934	1.0913	1.0913
H9	2.1622	3.5173	1.0934	2.6722	2.6722	4.7297	4.0528	4.0528		1.7597	1.7597	2.4000	3.6745	3.0418	2.4000	3.0418	3.6745	5.6230	4.9426	4.9426	5.0851	3.7448	4.2747	5.0851	4.2747	3.7448
H10	2.1960	2.8516	1.0913	2.7467	3.4541	4.2757	2.7463	3.4538	1.7597		1.7707	3.0418	3.7758	2.5650	3.6745	3.7758	4.3357	4.9426	4.5053	4.8408	3.7448	2.1529	3.0293	4.2747	4.1054	3.0293
H11	2.1960	2.8516	1.0913	3.4541	2.7467	4.2757	3.4538	2.7463	1.7597	1.7707		3.6745	4.3357	3.7758	3.0418	2.5650	3.7758	4.9426	4.8408	4.5053	4.2747	3.0293	4.1054	3.7448	3.0293	2.1529
H12	2.1622	3.5173	2.6722	1.0934	2.6722	4.0528	4.0528	4.7297	2.4000	3.0418	3.6745		1.7597	1.7597	2.4000	3.6745	3.0418	5.0851	3.7448	4.2747	5.0851	4.2747	3.7448	5.6230	4.9426	4.9426
H13	2.1960	2.8516	3.4541	1.0913	2.7467	2.7463	3.4538	4.2757	3.6745	3.7758	4.3357	1.7597		1.7707	3.0418	3.7758	2.5650	3.7448	2.1529	3.0293	4.2747	4.1054	3.0293	4.9426	4.5053	4.8408
H14	2.1960	2.8516	2.7467	1.0913	3.4541	3.4538	2.7463	4.2757	3.0418	2.5650	3.7758	1.7597	1.7707		3.6745	4.3357	3.7758	4.2747	3.0293	4.1054	3.7448	3.0293	2.1529	4.9426	4.8408	4.5053
H15	2.1622	3.5173	2.6722	2.6722	1.0934	4.0528	4.7297	4.0528	2.4000	3.6745	3.0418	2.4000	3.0418	3.6745		1.7597	1.7597	5.0851	4.2747	3.7448	5.6230	4.9426	4.9426	5.0851	3.7448	4.2747
H16	2.1960	2.8516	2.7467	3.4541	1.0913	3.4538	4.2757	2.7463	3.0418	3.7758	2.5650	3.6745	3.7758	4.3357	1.7597		1.7707	4.2747	4.1054	3.0293	4.9426	4.5053	4.8408	3.7448	2.1529	3.0293
H17	2.1960	2.8516	3.4541	2.7467	1.0913	2.7463	4.2757	3.4538	3.6745	4.3357	3.7758	3.0418	2.5650	3.7758	1.7597	1.7707		3.7448	3.0293	2.1529	4.9426	4.8408	4.5053	4.2747	3.0293	4.1054
H18	3.5173	2.1622	4.7297	4.0528	4.0528	1.0934	2.6722	2.6722	5.6230	4.9426	4.9426	5.0851	3.7448	4.2747	5.0851	4.2747	3.7448		1.7597	1.7597	2.4000	3.6745	3.0418	2.4000	3.0418	3.6745
H19	2.8516	2.1960	4.2757	2.7463	3.4538	1.0913	2.7467	3.4541	4.9426	4.5053	4.8408	3.7448	2.1529	3.0293	4.2747	4.1054	3.0293	1.7597		1.7707	3.0418	3.7758	2.5650	3.6745	3.7758	4.3357
H20	2.8516	2.1960	4.2757	3.4538	2.7463	1.0913	3.4541	2.7467	4.9426	4.8408	4.5053	4.2747	3.0293	4.1054	3.7448	3.0293	2.1529	1.7597	1.7707		3.6745	4.3357	3.7758	3.0418	2.5650	3.7758
H21	3.5173	2.1622	4.0528	4.0528	4.7297	2.6722	1.0934	2.6722	5.0851	3.7448	4.2747	5.0851	4.2747	3.7448	5.6230	4.9426	4.9426	2.4000	3.0418	3.6745		1.7597	1.7597	2.4000	3.6745	3.0418
H22	2.8516	2.1960	2.7463	3.4538	4.2757	3.4541	1.0913	2.7467	3.7448	2.1529	3.0293	4.2747	4.1054	3.0293	4.9426	4.5053	4.8408	3.6745	3.7758	4.3357	1.7597		1.7707	3.0418	3.7758	2.5650
H23	2.8516	2.1960	3.4538	2.7463	4.2757	2.7467	1.0913	3.4541	4.2747	3.0293	4.1054	3.7448	3.0293	2.1529	4.9426	4.8408	4.5053	3.0418	2.5650	3.7758	1.7597	1.7707		3.6745	4.3357	3.7758
H24	3.5173	2.1622	4.0528	4.7297	4.0528	2.6722	2.6722	1.0934	5.0851	4.2747	3.7448	5.6230	4.9426	4.9426	5.0851	3.7448	4.2747	2.4000	3.6745	3.0418	2.4000	3.0418	3.6745		1.7597	1.7597
H25	2.8516	2.1960	3.4538	4.2757	2.7463	2.7467	3.4541	1.0913	4.2747	4.1054	3.0293	4.9426	4.5053	4.8408	3.7448	2.1529	3.0293	3.0418	3.7758	2.5650	3.6745	3.7758	4.3357	1.7597		1.7707
H26	2.8516	2.1960	2.7463	4.2757	3.4538	3.4541	2.7467	1.0913	3.7448	3.0293	2.1529	4.9426	4.8408	4.5053	4.2747	3.0293	4.1054	3.6745	4.3357	3.7758	3.0418	2.5650	3.7758	1.7597	1.7707

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.637	C1	C2	C7	111.637
C1	C2	C8	111.637	C1	C3	H9	109.305
C1	C3	H10	112.121	C1	C3	H11	112.121
C1	C4	H12	109.305	C1	C4	H13	112.121
C1	C4	H14	112.121	C1	C5	H15	109.305
C1	C5	H16	112.121	C1	C5	H17	112.121
C2	C1	C3	111.637	C2	C1	C4	111.637
C2	C1	C5	111.637	C2	C6	H18	109.305
C2	C6	H19	112.121	C2	C6	H20	112.121
C2	C7	H21	109.305	C2	C7	H22	112.121
C2	C7	H23	112.121	C2	C8	H24	109.305
C2	C8	H25	112.121	C2	C8	H26	112.121
C3	C1	C4	107.221	C3	C1	C5	107.221
C4	C1	C5	107.221	C6	C2	C7	107.221
C6	C2	C8	107.221	C7	C2	C8	107.221
H9	C3	H10	107.310	H9	C3	H11	107.310
H10	C3	H11	108.449	H12	C4	H13	107.310
H12	C4	H14	107.310	H13	C4	H14	108.449
H15	C5	H16	107.310	H15	C5	H17	107.310
H16	C5	H17	108.449	H18	C6	H19	107.310
H18	C6	H20	107.310	H19	C6	H20	108.449
H21	C7	H22	107.310	H21	C7	H23	107.310
H22	C7	H23	108.449	H24	C8	H25	107.310
H24	C8	H26	107.310	H25	C8	H26	108.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/TZVP

States and conformations

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

using model chemistry: CCD/TZVP

States and conformations

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