CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-314.694319
Energy at 298.15K
HF Energy	-313.449400
Nuclear repulsion energy	438.753758

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3204	3009	0.00
2	A_1g	3121	2932	0.00
3	A_1g	1560	1465	0.00
4	A_1g	1477	1387	0.00
5	A_1g	1322	1242	0.00
6	A_1g	924	867	0.00
7	A_1g	663	623	0.00
8	A_1g	394	370	0.00
9	A_1u	3226	3030	0.00
10	A_1u	1539	1445	0.00
11	A_1u	982	923	0.00
12	A_1u	277	260	0.00
13	A_1u	105i	98i	0.00
14	A_2g	3208	3013	0.00
15	A_2g	1511	1419	0.00
16	A_2g	968	909	0.00
17	A_2g	154	145	0.00
18	A_2u	3200	3005	144.14
19	A_2u	3111	2922	54.39
20	A_2u	1563	1468	28.69
21	A_2u	1454	1366	29.95
22	A_2u	1237	1161	15.95
23	A_2u	825	775	2.22
24	A_2u	496	465	0.05
25	E_g	3224	3028	0.00
25	E_g	3224	3028	0.00
26	E_g	3193	2999	0.00
26	E_g	3193	2999	0.00
27	E_g	3108	2919	0.00
27	E_g	3108	2919	0.00
28	E_g	1562	1467	0.00
28	E_g	1562	1467	0.00
29	E_g	1529	1436	0.00
29	E_g	1529	1436	0.00
30	E_g	1428	1342	0.00
30	E_g	1428	1342	0.00
31	E_g	1308	1229	0.00
31	E_g	1308	1229	0.00
32	E_g	1088	1022	0.00
32	E_g	1088	1022	0.00
33	E_g	960	902	0.00
33	E_g	960	902	0.00
34	E_g	480	450	0.00
34	E_g	480	450	0.00
35	E_g	398	374	0.00
35	E_g	398	374	0.00
36	E_g	246	231	0.00
36	E_g	246	231	0.00
37	E_u	3218	3022	99.53
37	E_u	3218	3022	99.53
38	E_u	3196	3002	2.00
38	E_u	3196	3002	2.00
39	E_u	3112	2923	52.31
39	E_u	3112	2923	52.31
40	E_u	1546	1452	13.98
40	E_u	1546	1452	13.98
41	E_u	1524	1431	0.67
41	E_u	1524	1431	0.67
42	E_u	1438	1351	16.31
42	E_u	1438	1351	16.31
43	E_u	1243	1168	2.74
43	E_u	1243	1168	2.74
44	E_u	1039	976	0.21
44	E_u	1039	976	0.21
45	E_u	971	912	0.47
45	E_u	971	912	0.47
46	E_u	397	373	0.00
46	E_u	397	373	0.00
47	E_u	308	290	0.00
47	E_u	308	290	0.00
48	E_u	263	247	0.02
48	E_u	263	247	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54936.0 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 51595.9 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/6-31+G**

A	B	C
0.07826	0.05562	0.05562

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
C3	0.000	1.427	1.350
C4	-1.236	-0.714	1.350
C5	1.236	-0.714	1.350
C6	0.000	-1.427	-1.350
C7	-1.236	0.714	-1.350
C8	1.236	0.714	-1.350
H9	0.000	1.382	2.440
H10	-0.884	1.988	1.049
H11	0.884	1.988	1.049
H12	-1.197	-0.691	2.440
H13	-1.279	-1.759	1.049
H14	-2.163	-0.228	1.049
H15	1.197	-0.691	2.440
H16	2.163	-0.228	1.049
H17	1.279	-1.759	1.049
H18	0.000	-1.382	-2.440
H19	-0.884	-1.988	-1.049
H20	0.884	-1.988	-1.049
H21	-1.197	0.691	-2.440
H22	-1.279	1.759	-1.049
H23	-2.163	0.228	-1.049
H24	1.197	0.691	-2.440
H25	2.163	0.228	-1.049
H26	1.279	1.759	-1.049

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		1.5709	1.5347	1.5347	1.5347	2.5686	2.5686	2.5686	2.1558	2.1910	2.1910	2.1558	2.1910	2.1910	2.1558	2.1910	2.1910	3.5092	2.8452	2.8452	3.5092	2.8452	2.8452	3.5092	2.8452	2.8452
C2	1.5709		2.5686	2.5686	2.5686	1.5347	1.5347	1.5347	3.5092	2.8452	2.8452	3.5092	2.8452	2.8452	3.5092	2.8452	2.8452	2.1558	2.1910	2.1910	2.1558	2.1910	2.1910	2.1558	2.1910	2.1910
C3	1.5347	2.5686		2.4718	2.4718	3.9291	3.0542	3.0542	1.0911	1.0890	1.0890	2.6657	3.4467	2.7406	2.6657	2.7406	3.4467	4.7177	4.2656	4.2656	4.0425	2.7389	3.4453	4.0425	3.4453	2.7389
C4	1.5347	2.5686	2.4718		2.4718	3.0542	3.0542	3.9291	2.6657	2.7406	3.4467	1.0911	1.0890	1.0890	2.6657	3.4467	2.7406	4.0425	2.7389	3.4453	4.0425	3.4453	2.7389	4.7177	4.2656	4.2656
C5	1.5347	2.5686	2.4718	2.4718		3.0542	3.9291	3.0542	2.6657	3.4467	2.7406	2.6657	2.7406	3.4467	1.0911	1.0890	1.0890	4.0425	3.4453	2.7389	4.7177	4.2656	4.2656	4.0425	2.7389	3.4453
C6	2.5686	1.5347	3.9291	3.0542	3.0542		2.4718	2.4718	4.7177	4.2656	4.2656	4.0425	2.7389	3.4453	4.0425	3.4453	2.7389	1.0911	1.0890	1.0890	2.6657	3.4467	2.7406	2.6657	2.7406	3.4467
C7	2.5686	1.5347	3.0542	3.0542	3.9291	2.4718		2.4718	4.0425	2.7389	3.4453	4.0425	3.4453	2.7389	4.7177	4.2656	4.2656	2.6657	2.7406	3.4467	1.0911	1.0890	1.0890	2.6657	3.4467	2.7406
C8	2.5686	1.5347	3.0542	3.9291	3.0542	2.4718	2.4718		4.0425	3.4453	2.7389	4.7177	4.2656	4.2656	4.0425	2.7389	3.4453	2.6657	3.4467	2.7406	2.6657	2.7406	3.4467	1.0911	1.0890	1.0890
H9	2.1558	3.5092	1.0911	2.6657	2.6657	4.7177	4.0425	4.0425		1.7563	1.7563	2.3932	3.6658	3.0346	2.3932	3.0346	3.6658	5.6086	4.9301	4.9301	5.0724	3.7353	4.2640	5.0724	4.2640	3.7353
H10	2.1910	2.8452	1.0890	2.7406	3.4467	4.2656	2.7389	3.4453	1.7563		1.7674	3.0346	3.7675	2.5589	3.6658	3.7675	4.3262	4.9301	4.4945	4.8295	3.7353	2.1465	3.0216	4.2640	4.0958	3.0216
H11	2.1910	2.8452	1.0890	3.4467	2.7406	4.2656	3.4453	2.7389	1.7563	1.7674		3.6658	4.3262	3.7675	3.0346	2.5589	3.7675	4.9301	4.8295	4.4945	4.2640	3.0216	4.0958	3.7353	3.0216	2.1465
H12	2.1558	3.5092	2.6657	1.0911	2.6657	4.0425	4.0425	4.7177	2.3932	3.0346	3.6658		1.7563	1.7563	2.3932	3.6658	3.0346	5.0724	3.7353	4.2640	5.0724	4.2640	3.7353	5.6086	4.9301	4.9301
H13	2.1910	2.8452	3.4467	1.0890	2.7406	2.7389	3.4453	4.2656	3.6658	3.7675	4.3262	1.7563		1.7674	3.0346	3.7675	2.5589	3.7353	2.1465	3.0216	4.2640	4.0958	3.0216	4.9301	4.4945	4.8295
H14	2.1910	2.8452	2.7406	1.0890	3.4467	3.4453	2.7389	4.2656	3.0346	2.5589	3.7675	1.7563	1.7674		3.6658	4.3262	3.7675	4.2640	3.0216	4.0958	3.7353	3.0216	2.1465	4.9301	4.8295	4.4945
H15	2.1558	3.5092	2.6657	2.6657	1.0911	4.0425	4.7177	4.0425	2.3932	3.6658	3.0346	2.3932	3.0346	3.6658		1.7563	1.7563	5.0724	4.2640	3.7353	5.6086	4.9301	4.9301	5.0724	3.7353	4.2640
H16	2.1910	2.8452	2.7406	3.4467	1.0890	3.4453	4.2656	2.7389	3.0346	3.7675	2.5589	3.6658	3.7675	4.3262	1.7563		1.7674	4.2640	4.0958	3.0216	4.9301	4.4945	4.8295	3.7353	2.1465	3.0216
H17	2.1910	2.8452	3.4467	2.7406	1.0890	2.7389	4.2656	3.4453	3.6658	4.3262	3.7675	3.0346	2.5589	3.7675	1.7563	1.7674		3.7353	3.0216	2.1465	4.9301	4.8295	4.4945	4.2640	3.0216	4.0958
H18	3.5092	2.1558	4.7177	4.0425	4.0425	1.0911	2.6657	2.6657	5.6086	4.9301	4.9301	5.0724	3.7353	4.2640	5.0724	4.2640	3.7353		1.7563	1.7563	2.3932	3.6658	3.0346	2.3932	3.0346	3.6658
H19	2.8452	2.1910	4.2656	2.7389	3.4453	1.0890	2.7406	3.4467	4.9301	4.4945	4.8295	3.7353	2.1465	3.0216	4.2640	4.0958	3.0216	1.7563		1.7674	3.0346	3.7675	2.5589	3.6658	3.7675	4.3262
H20	2.8452	2.1910	4.2656	3.4453	2.7389	1.0890	3.4467	2.7406	4.9301	4.8295	4.4945	4.2640	3.0216	4.0958	3.7353	3.0216	2.1465	1.7563	1.7674		3.6658	4.3262	3.7675	3.0346	2.5589	3.7675
H21	3.5092	2.1558	4.0425	4.0425	4.7177	2.6657	1.0911	2.6657	5.0724	3.7353	4.2640	5.0724	4.2640	3.7353	5.6086	4.9301	4.9301	2.3932	3.0346	3.6658		1.7563	1.7563	2.3932	3.6658	3.0346
H22	2.8452	2.1910	2.7389	3.4453	4.2656	3.4467	1.0890	2.7406	3.7353	2.1465	3.0216	4.2640	4.0958	3.0216	4.9301	4.4945	4.8295	3.6658	3.7675	4.3262	1.7563		1.7674	3.0346	3.7675	2.5589
H23	2.8452	2.1910	3.4453	2.7389	4.2656	2.7406	1.0890	3.4467	4.2640	3.0216	4.0958	3.7353	3.0216	2.1465	4.9301	4.8295	4.4945	3.0346	2.5589	3.7675	1.7563	1.7674		3.6658	4.3262	3.7675
H24	3.5092	2.1558	4.0425	4.7177	4.0425	2.6657	2.6657	1.0911	5.0724	4.2640	3.7353	5.6086	4.9301	4.9301	5.0724	3.7353	4.2640	2.3932	3.6658	3.0346	2.3932	3.0346	3.6658		1.7563	1.7563
H25	2.8452	2.1910	3.4453	4.2656	2.7389	2.7406	3.4467	1.0890	4.2640	4.0958	3.0216	4.9301	4.4945	4.8295	3.7353	2.1465	3.0216	3.0346	3.7675	2.5589	3.6658	3.7675	4.3262	1.7563		1.7674
H26	2.8452	2.1910	2.7389	4.2656	3.4453	3.4467	2.7406	1.0890	3.7353	3.0216	2.1465	4.9301	4.8295	4.4945	4.2640	3.0216	4.0958	3.6658	4.3262	3.7675	3.0346	2.5589	3.7675	1.7563	1.7674

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.589	C1	C2	C7	111.589
C1	C2	C8	111.589	C1	C3	H9	109.206
C1	C3	H10	112.129	C1	C3	H11	112.129
C1	C4	H12	109.206	C1	C4	H13	112.129
C1	C4	H14	112.129	C1	C5	H15	109.206
C1	C5	H16	112.129	C1	C5	H17	112.129
C2	C1	C3	111.589	C2	C1	C4	111.589
C2	C1	C5	111.589	C2	C6	H18	109.206
C2	C6	H19	112.129	C2	C6	H20	112.129
C2	C7	H21	109.206	C2	C7	H22	112.129
C2	C7	H23	112.129	C2	C8	H24	109.206
C2	C8	H25	112.129	C2	C8	H26	112.129
C3	C1	C4	107.273	C3	C1	C5	107.273
C4	C1	C5	107.273	C6	C2	C7	107.273
C6	C2	C8	107.273	C7	C2	C8	107.273
H9	C3	H10	107.339	H9	C3	H11	107.339
H10	C3	H11	108.477	H12	C4	H13	107.339
H12	C4	H14	107.339	H13	C4	H14	108.477
H15	C5	H16	107.339	H15	C5	H17	107.339
H16	C5	H17	108.477	H18	C6	H19	107.339
H18	C6	H20	107.339	H19	C6	H20	108.477
H21	C7	H22	107.339	H21	C7	H23	107.339
H22	C7	H23	108.477	H24	C8	H25	107.339
H24	C8	H26	107.339	H25	C8	H26	108.477

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/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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