CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-312.467763
Energy at 298.15K
HF Energy	-311.701212
Nuclear repulsion energy	434.565152

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3153	2989	0.00
2	A_1g	3087	2926	0.00
3	A_1g	1616	1532	0.00
4	A_1g	1513	1434	0.00
5	A_1g	1331	1262	0.00
6	A_1g	900	854	0.00
7	A_1g	638	605	0.00
8	A_1g	392	371	0.00
9	A_1u	3174	3009	0.00
10	A_1u	1603	1520	0.00
11	A_1u	1018	966	0.00
12	A_1u	299	283	0.00
13	A_1u	74i	70i	0.00
14	A_2g	3156	2991	0.00
15	A_2g	1573	1491	0.00
16	A_2g	1004	952	0.00
17	A_2g	205	195	0.00
18	A_2u	3147	2984	128.41
19	A_2u	3077	2917	34.84
20	A_2u	1619	1535	27.40
21	A_2u	1489	1412	24.27
22	A_2u	1263	1197	27.95
23	A_2u	787	746	3.53
24	A_2u	493	468	0.37
25	E_g	3174	3009	0.00
25	E_g	3174	3009	0.00
26	E_g	3139	2976	0.00
26	E_g	3139	2976	0.00
27	E_g	3074	2915	0.00
27	E_g	3074	2915	0.00
28	E_g	1619	1535	0.00
28	E_g	1619	1535	0.00
29	E_g	1590	1508	0.00
29	E_g	1590	1508	0.00
30	E_g	1467	1391	0.00
30	E_g	1467	1391	0.00
31	E_g	1303	1235	0.00
31	E_g	1303	1235	0.00
32	E_g	1117	1059	0.00
32	E_g	1117	1059	0.00
33	E_g	950	900	0.00
33	E_g	950	900	0.00
34	E_g	481	456	0.00
34	E_g	481	456	0.00
35	E_g	401	380	0.00
35	E_g	401	380	0.00
36	E_g	254	241	0.00
36	E_g	254	241	0.00
37	E_u	3168	3003	87.05
37	E_u	3168	3003	87.05
38	E_u	3143	2980	1.67
38	E_u	3143	2980	1.67
39	E_u	3078	2918	26.16
39	E_u	3078	2918	26.16
40	E_u	1604	1520	11.18
40	E_u	1604	1520	11.18
41	E_u	1586	1504	1.07
41	E_u	1586	1504	1.07
42	E_u	1479	1402	16.71
42	E_u	1479	1402	16.71
43	E_u	1246	1181	5.84
43	E_u	1246	1181	5.84
44	E_u	1069	1013	0.48
44	E_u	1069	1013	0.48
45	E_u	950	901	1.42
45	E_u	950	901	1.42
46	E_u	399	378	0.18
46	E_u	399	378	0.18
47	E_u	311	295	0.00
47	E_u	311	295	0.00
48	E_u	271	257	0.02
48	E_u	271	257	0.02

Unscaled Zero Point Vibrational Energy (zpe) 55104.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 52238.6 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/3-21G*

A	B	C
0.07644	0.05460	0.05460

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
C3	0.000	1.447	1.362
C4	-1.253	-0.724	1.362
C5	1.253	-0.724	1.362
C6	0.000	-1.447	-1.362
C7	-1.253	0.724	-1.362
C8	1.253	0.724	-1.362
H9	0.000	1.395	2.458
H10	-0.891	2.000	1.049
H11	0.891	2.000	1.049
H12	-1.208	-0.697	2.458
H13	-1.287	-1.772	1.049
H14	-2.178	-0.228	1.049
H15	1.208	-0.697	2.458
H16	2.178	-0.228	1.049
H17	1.287	-1.772	1.049
H18	0.000	-1.395	-2.458
H19	-0.891	-2.000	-1.049
H20	0.891	-2.000	-1.049
H21	-1.208	0.697	-2.458
H22	-1.287	1.772	-1.049
H23	-2.178	0.228	-1.049
H24	1.208	0.697	-2.458
H25	2.178	0.228	-1.049
H26	1.287	1.772	-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		1.5816	1.5559	1.5559	1.5559	2.5943	2.5943	2.5943	2.1741	2.2050	2.2050	2.1741	2.2050	2.2050	2.1741	2.2050	2.2050	3.5360	2.8604	2.8604	3.5360	2.8604	2.8604	3.5360	2.8604	2.8604
C2	1.5816		2.5943	2.5943	2.5943	1.5559	1.5559	1.5559	3.5360	2.8604	2.8604	3.5360	2.8604	2.8604	3.5360	2.8604	2.8604	2.1741	2.2050	2.2050	2.1741	2.2050	2.2050	2.1741	2.2050	2.2050
C3	1.5559	2.5943		2.5064	2.5064	3.9750	3.0851	3.0851	1.0973	1.0946	1.0946	2.6943	3.4807	2.7655	2.6943	2.7655	3.4807	4.7618	4.3006	4.3006	4.0767	2.7528	3.4707	4.0767	3.4707	2.7528
C4	1.5559	2.5943	2.5064		2.5064	3.0851	3.0851	3.9749	2.6943	2.7655	3.4807	1.0973	1.0946	1.0946	2.6943	3.4807	2.7655	4.0767	2.7528	3.4707	4.0767	3.4707	2.7528	4.7618	4.3006	4.3006
C5	1.5559	2.5943	2.5064	2.5064		3.0851	3.9749	3.0851	2.6943	3.4807	2.7655	2.6943	2.7655	3.4807	1.0973	1.0946	1.0946	4.0767	3.4707	2.7528	4.7618	4.3006	4.3006	4.0767	2.7528	3.4707
C6	2.5943	1.5559	3.9750	3.0851	3.0851		2.5064	2.5064	4.7618	4.3006	4.3006	4.0767	2.7528	3.4707	4.0767	3.4707	2.7528	1.0973	1.0946	1.0946	2.6943	3.4807	2.7655	2.6943	2.7655	3.4807
C7	2.5943	1.5559	3.0851	3.0851	3.9749	2.5064		2.5064	4.0767	2.7528	3.4707	4.0767	3.4707	2.7528	4.7618	4.3006	4.3006	2.6943	2.7655	3.4807	1.0973	1.0946	1.0946	2.6943	3.4807	2.7655
C8	2.5943	1.5559	3.0851	3.9749	3.0851	2.5064	2.5064		4.0767	3.4707	2.7528	4.7618	4.3006	4.3006	4.0767	2.7528	3.4707	2.6943	3.4807	2.7655	2.6943	2.7655	3.4807	1.0973	1.0946	1.0946
H9	2.1741	3.5360	1.0973	2.6943	2.6943	4.7618	4.0767	4.0767		1.7737	1.7737	2.4160	3.6972	3.0599	2.4160	3.0599	3.6972	5.6531	4.9625	4.9625	5.1109	3.7554	4.2906	5.1109	4.2906	3.7554
H10	2.2050	2.8604	1.0946	2.7655	3.4807	4.3006	2.7528	3.4707	1.7737		1.7824	3.0599	3.7929	2.5733	3.6972	3.7929	4.3558	4.9625	4.5177	4.8566	3.7554	2.1481	3.0333	4.2906	4.1188	3.0333
H11	2.2050	2.8604	1.0946	3.4807	2.7655	4.3006	3.4707	2.7528	1.7737	1.7824		3.6972	4.3558	3.7929	3.0599	2.5733	3.7929	4.9625	4.8566	4.5177	4.2906	3.0333	4.1188	3.7554	3.0333	2.1481
H12	2.1741	3.5360	2.6943	1.0973	2.6943	4.0767	4.0767	4.7618	2.4160	3.0599	3.6972		1.7737	1.7737	2.4160	3.6972	3.0599	5.1109	3.7554	4.2906	5.1109	4.2906	3.7554	5.6531	4.9625	4.9625
H13	2.2050	2.8604	3.4807	1.0946	2.7655	2.7528	3.4707	4.3006	3.6972	3.7929	4.3558	1.7737		1.7824	3.0599	3.7929	2.5733	3.7554	2.1481	3.0333	4.2906	4.1188	3.0333	4.9625	4.5177	4.8566
H14	2.2050	2.8604	2.7655	1.0946	3.4807	3.4707	2.7528	4.3006	3.0599	2.5733	3.7929	1.7737	1.7824		3.6972	4.3558	3.7929	4.2906	3.0333	4.1188	3.7554	3.0333	2.1481	4.9625	4.8566	4.5177
H15	2.1741	3.5360	2.6943	2.6943	1.0973	4.0767	4.7618	4.0767	2.4160	3.6972	3.0599	2.4160	3.0599	3.6972		1.7737	1.7737	5.1109	4.2906	3.7554	5.6531	4.9625	4.9625	5.1109	3.7554	4.2906
H16	2.2050	2.8604	2.7655	3.4807	1.0946	3.4707	4.3006	2.7528	3.0599	3.7929	2.5733	3.6972	3.7929	4.3558	1.7737		1.7824	4.2906	4.1188	3.0333	4.9625	4.5177	4.8566	3.7554	2.1481	3.0333
H17	2.2050	2.8604	3.4807	2.7655	1.0946	2.7528	4.3006	3.4707	3.6972	4.3558	3.7929	3.0599	2.5733	3.7929	1.7737	1.7824		3.7554	3.0333	2.1481	4.9625	4.8566	4.5177	4.2906	3.0333	4.1188
H18	3.5360	2.1741	4.7618	4.0767	4.0767	1.0973	2.6943	2.6943	5.6531	4.9625	4.9625	5.1109	3.7554	4.2906	5.1109	4.2906	3.7554		1.7737	1.7737	2.4160	3.6972	3.0599	2.4160	3.0599	3.6972
H19	2.8604	2.2050	4.3006	2.7528	3.4707	1.0946	2.7655	3.4807	4.9625	4.5177	4.8566	3.7554	2.1481	3.0333	4.2906	4.1188	3.0333	1.7737		1.7824	3.0599	3.7929	2.5733	3.6972	3.7929	4.3558
H20	2.8604	2.2050	4.3006	3.4707	2.7528	1.0946	3.4807	2.7655	4.9625	4.8566	4.5177	4.2906	3.0333	4.1188	3.7554	3.0333	2.1481	1.7737	1.7824		3.6972	4.3558	3.7929	3.0599	2.5733	3.7929
H21	3.5360	2.1741	4.0767	4.0767	4.7618	2.6943	1.0973	2.6943	5.1109	3.7554	4.2906	5.1109	4.2906	3.7554	5.6531	4.9625	4.9625	2.4160	3.0599	3.6972		1.7737	1.7737	2.4160	3.6972	3.0599
H22	2.8604	2.2050	2.7528	3.4707	4.3006	3.4807	1.0946	2.7655	3.7554	2.1481	3.0333	4.2906	4.1188	3.0333	4.9625	4.5177	4.8566	3.6972	3.7929	4.3558	1.7737		1.7824	3.0599	3.7929	2.5733
H23	2.8604	2.2050	3.4707	2.7528	4.3006	2.7655	1.0946	3.4807	4.2906	3.0333	4.1188	3.7554	3.0333	2.1481	4.9625	4.8566	4.5177	3.0599	2.5733	3.7929	1.7737	1.7824		3.6972	4.3558	3.7929
H24	3.5360	2.1741	4.0767	4.7618	4.0767	2.6943	2.6943	1.0973	5.1109	4.2906	3.7554	5.6531	4.9625	4.9625	5.1109	3.7554	4.2906	2.4160	3.6972	3.0599	2.4160	3.0599	3.6972		1.7737	1.7737
H25	2.8604	2.2050	3.4707	4.3006	2.7528	2.7655	3.4807	1.0946	4.2906	4.1188	3.0333	4.9625	4.5177	4.8566	3.7554	2.1481	3.0333	3.0599	3.7929	2.5733	3.6972	3.7929	4.3558	1.7737		1.7824
H26	2.8604	2.2050	2.7528	4.3006	3.4707	3.4807	2.7655	1.0946	3.7554	3.0333	2.1481	4.9625	4.8566	4.5177	4.2906	3.0333	4.1188	3.6972	4.3558	3.7929	3.0599	2.5733	3.7929	1.7737	1.7824

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.552	C1	C2	C7	111.552
C1	C2	C8	111.552	C1	C3	H9	108.824
C1	C3	H10	111.410	C1	C3	H11	111.410
C1	C4	H12	108.824	C1	C4	H13	111.410
C1	C4	H14	111.410	C1	C5	H15	108.824
C1	C5	H16	111.410	C1	C5	H17	111.410
C2	C1	C3	111.552	C2	C1	C4	111.552
C2	C1	C5	111.552	C2	C6	H18	108.824
C2	C6	H19	111.410	C2	C6	H20	111.410
C2	C7	H21	108.824	C2	C7	H22	111.410
C2	C7	H23	111.410	C2	C8	H24	108.824
C2	C8	H25	111.410	C2	C8	H26	111.410
C3	C1	C4	107.313	C3	C1	C5	107.313
C4	C1	C5	107.313	C6	C2	C7	107.313
C6	C2	C8	107.313	C7	C2	C8	107.313
H9	C3	H10	108.033	H9	C3	H11	108.033
H10	C3	H11	109.015	H12	C4	H13	108.033
H12	C4	H14	108.033	H13	C4	H14	109.015
H15	C5	H16	108.033	H15	C5	H17	108.033
H16	C5	H17	109.015	H18	C6	H19	108.033
H18	C6	H20	108.033	H19	C6	H20	109.015
H21	C7	H22	108.033	H21	C7	H23	108.033
H22	C7	H23	109.015	H24	C8	H25	108.033
H24	C8	H26	108.033	H25	C8	H26	109.015

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/3-21G*

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/3-21G*

States and conformations

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