CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-55.490889
Energy at 298.15K
HF Energy	-54.395762
Nuclear repulsion energy	248.382268

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3151	3003	0.00
2	A_1g	3069	2924	0.00
3	A_1g	1558	1485	0.00
4	A_1g	1473	1403	0.00
5	A_1g	1318	1256	0.00
6	A_1g	922	879	0.00
7	A_1g	658	627	0.00
8	A_1g	391	372	0.00
9	A_1u	3173	3023	0.00
10	A_1u	1536	1464	0.00
11	A_1u	967	921	0.00
12	A_1u	269	257	0.00
13	A_1u	125i	119i	0.00
14	A_2g	3153	3004	0.00
15	A_2g	1505	1434	0.00
16	A_2g	949	905	0.00
17	A_2g	125	119	0.00
18	A_2u	3146	2998	173.23
19	A_2u	3057	2913	49.51
20	A_2u	1560	1487	30.28
21	A_2u	1448	1379	32.21
22	A_2u	1220	1163	18.94
23	A_2u	815	777	2.61
24	A_2u	488	465	0.02
25	E_g	3171	3022	0.00
25	E_g	3171	3022	0.00
26	E_g	3138	2990	0.00
26	E_g	3138	2990	0.00
27	E_g	3054	2910	0.00
27	E_g	3054	2910	0.00
28	E_g	1557	1484	0.00
28	E_g	1557	1484	0.00
29	E_g	1523	1451	0.00
29	E_g	1523	1451	0.00
30	E_g	1424	1357	0.00
30	E_g	1424	1357	0.00
31	E_g	1291	1230	0.00
31	E_g	1291	1230	0.00
32	E_g	1077	1026	0.00
32	E_g	1077	1026	0.00
33	E_g	949	904	0.00
33	E_g	949	904	0.00
34	E_g	470	448	0.00
34	E_g	470	448	0.00
35	E_g	400	382	0.00
35	E_g	400	382	0.00
36	E_g	230	220	0.00
36	E_g	230	220	0.00
37	E_u	3165	3016	115.89
37	E_u	3165	3016	115.89
38	E_u	3141	2993	1.47
38	E_u	3141	2993	1.47
39	E_u	3058	2914	47.47
39	E_u	3058	2914	47.47
40	E_u	1541	1469	14.92
40	E_u	1541	1469	14.92
41	E_u	1518	1446	0.66
41	E_u	1518	1446	0.66
42	E_u	1435	1367	17.67
42	E_u	1435	1367	17.67
43	E_u	1232	1174	3.37
43	E_u	1232	1174	3.37
44	E_u	1027	979	0.28
44	E_u	1027	979	0.28
45	E_u	961	915	0.65
45	E_u	961	915	0.65
46	E_u	392	374	0.00
46	E_u	392	374	0.00
47	E_u	308	294	0.01
47	E_u	308	294	0.01
48	E_u	255	243	0.01
48	E_u	255	243	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54233.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 51674.1 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 MP2/CEP-121G*

A	B	C
0.07728	0.05489	0.05489

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.436	1.360
C4	-1.244	-0.718	1.360
C5	1.244	-0.718	1.360
C6	0.000	-1.436	-1.360
C7	-1.244	0.718	-1.360
C8	1.244	0.718	-1.360
H9	0.000	1.389	2.456
H10	-0.888	2.001	1.058
H11	0.888	2.001	1.058
H12	-1.203	-0.695	2.456
H13	-1.289	-1.770	1.058
H14	-2.177	-0.231	1.058
H15	1.203	-0.695	2.456
H16	2.177	-0.231	1.058
H17	1.289	-1.770	1.058
H18	0.000	-1.389	-2.456
H19	-0.888	-2.001	-1.058
H20	0.888	-2.001	-1.058
H21	-1.203	0.695	-2.456
H22	-1.289	1.770	-1.058
H23	-2.177	0.231	-1.058
H24	1.203	0.695	-2.456
H25	2.177	0.231	-1.058
H26	1.289	1.770	-1.058

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		1.5774	1.5454	1.5454	1.5454	2.5841	2.5841	2.5841	2.1703	2.2060	2.2060	2.1703	2.2060	2.2060	2.1703	2.2060	2.2060	3.5297	2.8645	2.8645	3.5297	2.8645	2.8645	3.5297	2.8645	2.8645
C2	1.5774		2.5841	2.5841	2.5841	1.5454	1.5454	1.5454	3.5297	2.8645	2.8645	3.5297	2.8645	2.8645	3.5297	2.8645	2.8645	2.1703	2.2060	2.2060	2.1703	2.2060	2.2060	2.1703	2.2060	2.2060
C3	1.5454	2.5841		2.4874	2.4874	3.9552	3.0752	3.0752	1.0975	1.0952	1.0952	2.6813	3.4685	2.7587	2.6813	2.7587	3.4685	4.7479	4.2953	4.2953	4.0691	2.7602	3.4697	4.0691	3.4697	2.7602
C4	1.5454	2.5841	2.4874		2.4874	3.0752	3.0752	3.9552	2.6813	2.7587	3.4685	1.0975	1.0952	1.0952	2.6813	3.4685	2.7587	4.0691	2.7602	3.4697	4.0691	3.4697	2.7602	4.7479	4.2953	4.2953
C5	1.5454	2.5841	2.4874	2.4874		3.0752	3.9552	3.0752	2.6813	3.4685	2.7587	2.6813	2.7587	3.4685	1.0975	1.0952	1.0952	4.0691	3.4697	2.7602	4.7479	4.2953	4.2953	4.0691	2.7602	3.4697
C6	2.5841	1.5454	3.9552	3.0752	3.0752		2.4874	2.4874	4.7479	4.2953	4.2953	4.0691	2.7602	3.4697	4.0691	3.4697	2.7602	1.0975	1.0952	1.0952	2.6813	3.4685	2.7587	2.6813	2.7587	3.4685
C7	2.5841	1.5454	3.0752	3.0752	3.9552	2.4874		2.4874	4.0691	2.7602	3.4697	4.0691	3.4697	2.7602	4.7479	4.2953	4.2953	2.6813	2.7587	3.4685	1.0975	1.0952	1.0952	2.6813	3.4685	2.7587
C8	2.5841	1.5454	3.0752	3.9552	3.0752	2.4874	2.4874		4.0691	3.4697	2.7602	4.7479	4.2953	4.2953	4.0691	2.7602	3.4697	2.6813	3.4685	2.7587	2.6813	2.7587	3.4685	1.0975	1.0952	1.0952
H9	2.1703	3.5297	1.0975	2.6813	2.6813	4.7479	4.0691	4.0691		1.7657	1.7657	2.4062	3.6872	3.0528	2.4062	3.0528	3.6872	5.6436	4.9633	4.9633	5.1049	3.7626	4.2934	5.1049	4.2934	3.7626
H10	2.2060	2.8645	1.0952	2.7587	3.4685	4.2953	2.7602	3.4697	1.7657		1.7770	3.0528	3.7923	2.5775	3.6872	3.7923	4.3545	4.9633	4.5274	4.8636	3.7626	2.1665	3.0453	4.2934	4.1245	3.0453
H11	2.2060	2.8645	1.0952	3.4685	2.7587	4.2953	3.4697	2.7602	1.7657	1.7770		3.6872	4.3545	3.7923	3.0528	2.5775	3.7923	4.9633	4.8636	4.5274	4.2934	3.0453	4.1245	3.7626	3.0453	2.1665
H12	2.1703	3.5297	2.6813	1.0975	2.6813	4.0691	4.0691	4.7479	2.4062	3.0528	3.6872		1.7657	1.7657	2.4062	3.6872	3.0528	5.1049	3.7626	4.2934	5.1049	4.2934	3.7626	5.6436	4.9633	4.9633
H13	2.2060	2.8645	3.4685	1.0952	2.7587	2.7602	3.4697	4.2953	3.6872	3.7923	4.3545	1.7657		1.7770	3.0528	3.7923	2.5775	3.7626	2.1665	3.0453	4.2934	4.1245	3.0453	4.9633	4.5274	4.8636
H14	2.2060	2.8645	2.7587	1.0952	3.4685	3.4697	2.7602	4.2953	3.0528	2.5775	3.7923	1.7657	1.7770		3.6872	4.3545	3.7923	4.2934	3.0453	4.1245	3.7626	3.0453	2.1665	4.9633	4.8636	4.5274
H15	2.1703	3.5297	2.6813	2.6813	1.0975	4.0691	4.7479	4.0691	2.4062	3.6872	3.0528	2.4062	3.0528	3.6872		1.7657	1.7657	5.1049	4.2934	3.7626	5.6436	4.9633	4.9633	5.1049	3.7626	4.2934
H16	2.2060	2.8645	2.7587	3.4685	1.0952	3.4697	4.2953	2.7602	3.0528	3.7923	2.5775	3.6872	3.7923	4.3545	1.7657		1.7770	4.2934	4.1245	3.0453	4.9633	4.5274	4.8636	3.7626	2.1665	3.0453
H17	2.2060	2.8645	3.4685	2.7587	1.0952	2.7602	4.2953	3.4697	3.6872	4.3545	3.7923	3.0528	2.5775	3.7923	1.7657	1.7770		3.7626	3.0453	2.1665	4.9633	4.8636	4.5274	4.2934	3.0453	4.1245
H18	3.5297	2.1703	4.7479	4.0691	4.0691	1.0975	2.6813	2.6813	5.6436	4.9633	4.9633	5.1049	3.7626	4.2934	5.1049	4.2934	3.7626		1.7657	1.7657	2.4062	3.6872	3.0528	2.4062	3.0528	3.6872
H19	2.8645	2.2060	4.2953	2.7602	3.4697	1.0952	2.7587	3.4685	4.9633	4.5274	4.8636	3.7626	2.1665	3.0453	4.2934	4.1245	3.0453	1.7657		1.7770	3.0528	3.7923	2.5775	3.6872	3.7923	4.3545
H20	2.8645	2.2060	4.2953	3.4697	2.7602	1.0952	3.4685	2.7587	4.9633	4.8636	4.5274	4.2934	3.0453	4.1245	3.7626	3.0453	2.1665	1.7657	1.7770		3.6872	4.3545	3.7923	3.0528	2.5775	3.7923
H21	3.5297	2.1703	4.0691	4.0691	4.7479	2.6813	1.0975	2.6813	5.1049	3.7626	4.2934	5.1049	4.2934	3.7626	5.6436	4.9633	4.9633	2.4062	3.0528	3.6872		1.7657	1.7657	2.4062	3.6872	3.0528
H22	2.8645	2.2060	2.7602	3.4697	4.2953	3.4685	1.0952	2.7587	3.7626	2.1665	3.0453	4.2934	4.1245	3.0453	4.9633	4.5274	4.8636	3.6872	3.7923	4.3545	1.7657		1.7770	3.0528	3.7923	2.5775
H23	2.8645	2.2060	3.4697	2.7602	4.2953	2.7587	1.0952	3.4685	4.2934	3.0453	4.1245	3.7626	3.0453	2.1665	4.9633	4.8636	4.5274	3.0528	2.5775	3.7923	1.7657	1.7770		3.6872	4.3545	3.7923
H24	3.5297	2.1703	4.0691	4.7479	4.0691	2.6813	2.6813	1.0975	5.1049	4.2934	3.7626	5.6436	4.9633	4.9633	5.1049	3.7626	4.2934	2.4062	3.6872	3.0528	2.4062	3.0528	3.6872		1.7657	1.7657
H25	2.8645	2.2060	3.4697	4.2953	2.7602	2.7587	3.4685	1.0952	4.2934	4.1245	3.0453	4.9633	4.5274	4.8636	3.7626	2.1665	3.0453	3.0528	3.7923	2.5775	3.6872	3.7923	4.3545	1.7657		1.7770
H26	2.8645	2.2060	2.7602	4.2953	3.4697	3.4685	2.7587	1.0952	3.7626	3.0453	2.1665	4.9633	4.8636	4.5274	4.2934	3.0453	4.1245	3.6872	4.3545	3.7923	3.0528	2.5775	3.7923	1.7657	1.7770

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.681	C1	C2	C7	111.681
C1	C2	C8	111.681	C1	C3	H9	109.234
C1	C3	H10	112.194	C1	C3	H11	112.194
C1	C4	H12	109.234	C1	C4	H13	112.194
C1	C4	H14	112.194	C1	C5	H15	109.234
C1	C5	H16	112.194	C1	C5	H17	112.194
C2	C1	C3	111.681	C2	C1	C4	111.681
C2	C1	C5	111.681	C2	C6	H18	109.234
C2	C6	H19	112.194	C2	C6	H20	112.194
C2	C7	H21	109.234	C2	C7	H22	112.194
C2	C7	H23	112.194	C2	C8	H24	109.234
C2	C8	H25	112.194	C2	C8	H26	112.194
C3	C1	C4	107.174	C3	C1	C5	107.174
C4	C1	C5	107.174	C6	C2	C7	107.174
C6	C2	C8	107.174	C7	C2	C8	107.174
H9	C3	H10	107.273	H9	C3	H11	107.273
H10	C3	H11	108.440	H12	C4	H13	107.273
H12	C4	H14	107.273	H13	C4	H14	108.439
H15	C5	H16	107.273	H15	C5	H17	107.273
H16	C5	H17	108.439	H18	C6	H19	107.273
H18	C6	H20	107.273	H19	C6	H20	108.440
H21	C7	H22	107.273	H21	C7	H23	107.273
H22	C7	H23	108.439	H24	C8	H25	107.273
H24	C8	H26	107.273	H25	C8	H26	108.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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