CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-314.904598
Energy at 298.15K
HF Energy	-313.520055
Nuclear repulsion energy	439.331259

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=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3160	3010	0.00
2	A_1g	3083	2937	0.00
3	A_1g	1547	1474	0.00
4	A_1g	1460	1391	0.00
5	A_1g	1310	1248	0.00
6	A_1g	918	874	0.00
7	A_1g	664	632	0.00
8	A_1g	391	373	0.00
9	A_1u	3182	3031	0.00
10	A_1u	1517	1446	0.00
11	A_1u	976	930	0.00
12	A_1u	263	251	0.00
13	A_1u	128i	122i	0.00
14	A_2g	3164	3014	0.00
15	A_2g	1487	1416	0.00
16	A_2g	962	917	0.00
17	A_2g	65	62	0.00
18	A_2u	3156	3007	133.94
19	A_2u	3072	2927	45.79
20	A_2u	1546	1473	25.62
21	A_2u	1437	1369	29.81
22	A_2u	1225	1167	17.60
23	A_2u	821	782	2.46
24	A_2u	488	465	0.02
25	E_g	3180	3030	0.00
25	E_g	3180	3030	0.00
26	E_g	3149	3000	0.00
26	E_g	3149	3000	0.00
27	E_g	3070	2925	0.00
27	E_g	3070	2925	0.00
28	E_g	1539	1466	0.00
28	E_g	1539	1466	0.00
29	E_g	1507	1436	0.00
29	E_g	1507	1436	0.00
30	E_g	1411	1344	0.00
30	E_g	1411	1344	0.00
31	E_g	1298	1237	0.00
31	E_g	1298	1237	0.00
32	E_g	1081	1030	0.00
32	E_g	1081	1030	0.00
33	E_g	955	910	0.00
33	E_g	955	910	0.00
34	E_g	473	451	0.00
34	E_g	473	451	0.00
35	E_g	397	378	0.00
35	E_g	397	378	0.00
36	E_g	231	220	0.00
36	E_g	231	220	0.00
37	E_u	3174	3024	91.04
37	E_u	3174	3024	91.04
38	E_u	3152	3003	2.03
38	E_u	3152	3003	2.03
39	E_u	3074	2928	41.46
39	E_u	3074	2928	41.46
40	E_u	1523	1451	12.10
40	E_u	1523	1451	12.10
41	E_u	1504	1433	0.62
41	E_u	1504	1433	0.62
42	E_u	1419	1352	14.95
42	E_u	1419	1352	14.95
43	E_u	1234	1175	3.40
43	E_u	1234	1175	3.40
44	E_u	1032	983	0.22
44	E_u	1032	983	0.22
45	E_u	964	919	0.57
45	E_u	964	919	0.57
46	E_u	392	373	0.00
46	E_u	392	373	0.00
47	E_u	309	294	0.00
47	E_u	309	294	0.00
48	E_u	251	239	0.04
48	E_u	251	239	0.04

Unscaled Zero Point Vibrational Energy (zpe) 54199.8 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 51636.2 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=FULL/TZVP

A	B	C
0.07843	0.05585	0.05585

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
C3	0.000	1.425	1.347
C4	-1.234	-0.713	1.347
C5	1.234	-0.713	1.347
C6	0.000	-1.425	-1.347
C7	-1.234	0.713	-1.347
C8	1.234	0.713	-1.347
H9	0.000	1.381	2.438
H10	-0.885	1.985	1.044
H11	0.885	1.985	1.044
H12	-1.196	-0.691	2.438
H13	-1.277	-1.759	1.044
H14	-2.162	-0.226	1.044
H15	1.196	-0.691	2.438
H16	2.162	-0.226	1.044
H17	1.277	-1.759	1.044
H18	0.000	-1.381	-2.438
H19	-0.885	-1.985	-1.044
H20	0.885	-1.985	-1.044
H21	-1.196	0.691	-2.438
H22	-1.277	1.759	-1.044
H23	-2.162	0.226	-1.044
H24	1.196	0.691	-2.438
H25	2.162	0.226	-1.044
H26	1.277	1.759	-1.044

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		1.5665	1.5325	1.5325	1.5325	2.5627	2.5627	2.5627	2.1552	2.1892	2.1892	2.1552	2.1892	2.1892	2.1552	2.1892	2.1892	3.5046	2.8398	2.8398	3.5046	2.8398	2.8398	3.5046	2.8398	2.8398
C2	1.5665		2.5627	2.5627	2.5627	1.5325	1.5325	1.5325	3.5046	2.8398	2.8398	3.5046	2.8398	2.8398	3.5046	2.8398	2.8398	2.1552	2.1892	2.1892	2.1552	2.1892	2.1892	2.1552	2.1892	2.1892
C3	1.5325	2.5627		2.4686	2.4686	3.9215	3.0470	3.0470	1.0921	1.0899	1.0899	2.6642	3.4440	2.7373	2.6642	2.7373	3.4440	4.7113	4.2581	4.2581	4.0362	2.7310	3.4390	4.0362	3.4390	2.7310
C4	1.5325	2.5627	2.4686		2.4686	3.0470	3.0470	3.9215	2.6642	2.7373	3.4440	1.0921	1.0899	1.0899	2.6642	3.4440	2.7373	4.0362	2.7310	3.4390	4.0362	3.4390	2.7310	4.7113	4.2581	4.2581
C5	1.5325	2.5627	2.4686	2.4686		3.0470	3.9215	3.0470	2.6642	3.4440	2.7373	2.6642	2.7373	3.4440	1.0921	1.0899	1.0899	4.0362	3.4390	2.7310	4.7113	4.2581	4.2581	4.0362	2.7310	3.4390
C6	2.5627	1.5325	3.9215	3.0470	3.0470		2.4686	2.4686	4.7113	4.2581	4.2581	4.0362	2.7310	3.4390	4.0362	3.4390	2.7310	1.0921	1.0899	1.0899	2.6642	3.4440	2.7373	2.6642	2.7373	3.4440
C7	2.5627	1.5325	3.0470	3.0470	3.9215	2.4686		2.4686	4.0362	2.7310	3.4390	4.0362	3.4390	2.7310	4.7113	4.2581	4.2581	2.6642	2.7373	3.4440	1.0921	1.0899	1.0899	2.6642	3.4440	2.7373
C8	2.5627	1.5325	3.0470	3.9215	3.0470	2.4686	2.4686		4.0362	3.4390	2.7310	4.7113	4.2581	4.2581	4.0362	2.7310	3.4390	2.6642	3.4440	2.7373	2.6642	2.7373	3.4440	1.0921	1.0899	1.0899
H9	2.1552	3.5046	1.0921	2.6642	2.6642	4.7113	4.0362	4.0362		1.7577	1.7577	2.3922	3.6650	3.0330	2.3922	3.0330	3.6650	5.6036	4.9235	4.9235	5.0673	3.7280	4.2581	5.0673	4.2581	3.7280
H10	2.1892	2.8398	1.0899	2.7373	3.4440	4.2581	2.7310	3.4390	1.7577		1.7696	3.0330	3.7648	2.5540	3.6650	3.7648	4.3236	4.9235	4.4866	4.8229	3.7280	2.1372	3.0145	4.2581	4.0912	3.0145
H11	2.1892	2.8398	1.0899	3.4440	2.7373	4.2581	3.4390	2.7310	1.7577	1.7696		3.6650	4.3236	3.7648	3.0330	2.5540	3.7648	4.9235	4.8229	4.4866	4.2581	3.0145	4.0912	3.7280	3.0145	2.1372
H12	2.1552	3.5046	2.6642	1.0921	2.6642	4.0362	4.0362	4.7113	2.3922	3.0330	3.6650		1.7577	1.7577	2.3922	3.6650	3.0330	5.0673	3.7280	4.2581	5.0673	4.2581	3.7280	5.6036	4.9235	4.9235
H13	2.1892	2.8398	3.4440	1.0899	2.7373	2.7310	3.4390	4.2581	3.6650	3.7648	4.3236	1.7577		1.7696	3.0330	3.7648	2.5540	3.7280	2.1372	3.0145	4.2581	4.0912	3.0145	4.9235	4.4866	4.8229
H14	2.1892	2.8398	2.7373	1.0899	3.4440	3.4390	2.7310	4.2581	3.0330	2.5540	3.7648	1.7577	1.7696		3.6650	4.3236	3.7648	4.2581	3.0145	4.0912	3.7280	3.0145	2.1372	4.9235	4.8229	4.4866
H15	2.1552	3.5046	2.6642	2.6642	1.0921	4.0362	4.7113	4.0362	2.3922	3.6650	3.0330	2.3922	3.0330	3.6650		1.7577	1.7577	5.0673	4.2581	3.7280	5.6036	4.9235	4.9235	5.0673	3.7280	4.2581
H16	2.1892	2.8398	2.7373	3.4440	1.0899	3.4390	4.2581	2.7310	3.0330	3.7648	2.5540	3.6650	3.7648	4.3236	1.7577		1.7696	4.2581	4.0912	3.0145	4.9235	4.4866	4.8229	3.7280	2.1372	3.0145
H17	2.1892	2.8398	3.4440	2.7373	1.0899	2.7310	4.2581	3.4390	3.6650	4.3236	3.7648	3.0330	2.5540	3.7648	1.7577	1.7696		3.7280	3.0145	2.1372	4.9235	4.8229	4.4866	4.2581	3.0145	4.0912
H18	3.5046	2.1552	4.7113	4.0362	4.0362	1.0921	2.6642	2.6642	5.6036	4.9235	4.9235	5.0673	3.7280	4.2581	5.0673	4.2581	3.7280		1.7577	1.7577	2.3922	3.6650	3.0330	2.3922	3.0330	3.6650
H19	2.8398	2.1892	4.2581	2.7310	3.4390	1.0899	2.7373	3.4440	4.9235	4.4866	4.8229	3.7280	2.1372	3.0145	4.2581	4.0912	3.0145	1.7577		1.7696	3.0330	3.7648	2.5540	3.6650	3.7648	4.3236
H20	2.8398	2.1892	4.2581	3.4390	2.7310	1.0899	3.4440	2.7373	4.9235	4.8229	4.4866	4.2581	3.0145	4.0912	3.7280	3.0145	2.1372	1.7577	1.7696		3.6650	4.3236	3.7648	3.0330	2.5540	3.7648
H21	3.5046	2.1552	4.0362	4.0362	4.7113	2.6642	1.0921	2.6642	5.0673	3.7280	4.2581	5.0673	4.2581	3.7280	5.6036	4.9235	4.9235	2.3922	3.0330	3.6650		1.7577	1.7577	2.3922	3.6650	3.0330
H22	2.8398	2.1892	2.7310	3.4390	4.2581	3.4440	1.0899	2.7373	3.7280	2.1372	3.0145	4.2581	4.0912	3.0145	4.9235	4.4866	4.8229	3.6650	3.7648	4.3236	1.7577		1.7696	3.0330	3.7648	2.5540
H23	2.8398	2.1892	3.4390	2.7310	4.2581	2.7373	1.0899	3.4440	4.2581	3.0145	4.0912	3.7280	3.0145	2.1372	4.9235	4.8229	4.4866	3.0330	2.5540	3.7648	1.7577	1.7696		3.6650	4.3236	3.7648
H24	3.5046	2.1552	4.0362	4.7113	4.0362	2.6642	2.6642	1.0921	5.0673	4.2581	3.7280	5.6036	4.9235	4.9235	5.0673	3.7280	4.2581	2.3922	3.6650	3.0330	2.3922	3.0330	3.6650		1.7577	1.7577
H25	2.8398	2.1892	3.4390	4.2581	2.7310	2.7373	3.4440	1.0899	4.2581	4.0912	3.0145	4.9235	4.4866	4.8229	3.7280	2.1372	3.0145	3.0330	3.7648	2.5540	3.6650	3.7648	4.3236	1.7577		1.7696
H26	2.8398	2.1892	2.7310	4.2581	3.4390	3.4440	2.7373	1.0899	3.7280	3.0145	2.1372	4.9235	4.8229	4.4866	4.2581	3.0145	4.0912	3.6650	4.3236	3.7648	3.0330	2.5540	3.7648	1.7577	1.7696

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.565	C1	C2	C7	111.565
C1	C2	C8	111.565	C1	C3	H9	109.249
C1	C3	H10	112.087	C1	C3	H11	112.087
C1	C4	H12	109.249	C1	C4	H13	112.087
C1	C4	H14	112.087	C1	C5	H15	109.249
C1	C5	H16	112.087	C1	C5	H17	112.087
C2	C1	C3	111.565	C2	C1	C4	111.565
C2	C1	C5	111.565	C2	C6	H18	109.249
C2	C6	H19	112.087	C2	C6	H20	112.087
C2	C7	H21	109.249	C2	C7	H22	112.087
C2	C7	H23	112.087	C2	C8	H24	109.249
C2	C8	H25	112.087	C2	C8	H26	112.087
C3	C1	C4	107.298	C3	C1	C5	107.298
C4	C1	C5	107.298	C6	C2	C7	107.298
C6	C2	C8	107.298	C7	C2	C8	107.298
H9	C3	H10	107.328	H9	C3	H11	107.328
H10	C3	H11	108.542	H12	C4	H13	107.328
H12	C4	H14	107.328	H13	C4	H14	108.542
H15	C5	H16	107.328	H15	C5	H17	107.328
H16	C5	H17	108.542	H18	C6	H19	107.328
H18	C6	H20	107.328	H19	C6	H20	108.542
H21	C7	H22	107.328	H21	C7	H23	107.328
H22	C7	H23	108.542	H24	C8	H25	107.328
H24	C8	H26	107.328	H25	C8	H26	108.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/TZVP

States and conformations

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

using model chemistry: MP2=FULL/TZVP

States and conformations

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