CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-315.531174
Energy at 298.15K
HF Energy	-315.024815
Nuclear repulsion energy	438.340337

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3121	2983	0.00
2	A_1g	3068	2932	0.00
3	A_1g	1538	1470	0.00
4	A_1g	1450	1386	0.00
5	A_1g	1287	1230	0.00
6	A_1g	891	851	0.00
7	A_1g	647	619	0.00
8	A_1g	385	368	0.00
9	A_1u	3139	3001	0.00
10	A_1u	1519	1452	0.00
11	A_1u	965	922	0.00
12	A_1u	280	267	0.00
13	A_1u	82i	79i	0.00
14	A_2g	3124	2986	0.00
15	A_2g	1487	1422	0.00
16	A_2g	954	911	0.00
17	A_2g	155	148	0.00
18	A_2u	3117	2979	140.60
19	A_2u	3059	2924	55.96
20	A_2u	1537	1469	24.42
21	A_2u	1428	1365	27.61
22	A_2u	1215	1161	21.83
23	A_2u	807	771	2.37
24	A_2u	482	461	0.01
25	E_g	3139	3001	0.00
25	E_g	3139	3001	0.00
26	E_g	3109	2971	0.00
26	E_g	3109	2971	0.00
27	E_g	3054	2919	0.00
27	E_g	3054	2919	0.00
28	E_g	1539	1471	0.00
28	E_g	1539	1471	0.00
29	E_g	1505	1439	0.00
29	E_g	1505	1439	0.00
30	E_g	1404	1342	0.00
30	E_g	1404	1342	0.00
31	E_g	1279	1222	0.00
31	E_g	1279	1222	0.00
32	E_g	1070	1023	0.00
32	E_g	1070	1023	0.00
33	E_g	936	895	0.00
33	E_g	936	895	0.00
34	E_g	470	449	0.00
34	E_g	470	449	0.00
35	E_g	389	372	0.00
35	E_g	389	372	0.00
36	E_g	239	228	0.00
36	E_g	239	228	0.00
37	E_u	3134	2996	105.84
37	E_u	3134	2996	105.88
38	E_u	3112	2975	3.25
38	E_u	3112	2975	3.26
39	E_u	3057	2922	40.12
39	E_u	3057	2922	40.05
40	E_u	1522	1454	9.84
40	E_u	1521	1454	9.83
41	E_u	1502	1436	0.89
41	E_u	1502	1436	0.88
42	E_u	1413	1350	14.31
42	E_u	1413	1350	14.32
43	E_u	1215	1161	5.04
43	E_u	1215	1161	5.04
44	E_u	1020	975	0.46
44	E_u	1020	975	0.46
45	E_u	945	903	0.69
45	E_u	945	903	0.68
46	E_u	386	369	0.03
46	E_u	386	369	0.03
47	E_u	306	292	0.02
47	E_u	306	292	0.02
48	E_u	249	238	0.03
48	E_u	249	238	0.03

Unscaled Zero Point Vibrational Energy (zpe) 53778.9 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 51401.9 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.07805	0.05549	0.05549

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.429	1.352
C4	-1.238	-0.715	1.352
C5	1.238	-0.715	1.352
C6	0.000	-1.429	-1.352
C7	-1.238	0.715	-1.352
C8	1.238	0.715	-1.352
H9	0.000	1.389	2.441
H10	-0.881	1.990	1.049
H11	0.881	1.990	1.049
H12	-1.203	-0.695	2.441
H13	-1.283	-1.758	1.049
H14	-2.164	-0.232	1.049
H15	1.203	-0.695	2.441
H16	2.164	-0.232	1.049
H17	1.283	-1.758	1.049
H18	0.000	-1.389	-2.441
H19	-0.881	-1.990	-1.049
H20	0.881	-1.990	-1.049
H21	-1.203	0.695	-2.441
H22	-1.283	1.758	-1.049
H23	-2.164	0.232	-1.049
H24	1.203	0.695	-2.441
H25	2.164	0.232	-1.049
H26	1.283	1.758	-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		1.5769	1.5361	1.5361	1.5361	2.5735	2.5735	2.5735	2.1584	2.1918	2.1918	2.1584	2.1918	2.1918	2.1584	2.1918	2.1918	3.5151	2.8482	2.8482	3.5151	2.8482	2.8482	3.5151	2.8482	2.8482
C2	1.5769		2.5735	2.5735	2.5735	1.5361	1.5361	1.5361	3.5151	2.8482	2.8482	3.5151	2.8482	2.8482	3.5151	2.8482	2.8482	2.1584	2.1918	2.1918	2.1584	2.1918	2.1918	2.1584	2.1918	2.1918
C3	1.5361	2.5735		2.4753	2.4753	3.9342	3.0580	3.0580	1.0895	1.0875	1.0875	2.6726	3.4489	2.7445	2.6726	2.7445	3.4489	4.7248	4.2696	4.2696	4.0457	2.7417	3.4467	4.0457	3.4467	2.7417
C4	1.5361	2.5735	2.4753		2.4753	3.0580	3.0580	3.9342	2.6726	2.7445	3.4489	1.0895	1.0875	1.0875	2.6726	3.4489	2.7445	4.0457	2.7417	3.4467	4.0457	3.4467	2.7417	4.7248	4.2696	4.2696
C5	1.5361	2.5735	2.4753	2.4753		3.0580	3.9342	3.0580	2.6726	3.4489	2.7445	2.6726	2.7445	3.4489	1.0895	1.0875	1.0875	4.0457	3.4467	2.7417	4.7248	4.2696	4.2696	4.0457	2.7417	3.4467
C6	2.5735	1.5361	3.9342	3.0580	3.0580		2.4753	2.4753	4.7248	4.2696	4.2696	4.0457	2.7417	3.4467	4.0457	3.4467	2.7417	1.0895	1.0875	1.0875	2.6726	3.4489	2.7445	2.6726	2.7445	3.4489
C7	2.5735	1.5361	3.0580	3.0580	3.9342	2.4753		2.4753	4.0457	2.7417	3.4467	4.0457	3.4467	2.7417	4.7248	4.2696	4.2696	2.6726	2.7445	3.4489	1.0895	1.0875	1.0875	2.6726	3.4489	2.7445
C8	2.5735	1.5361	3.0580	3.9342	3.0580	2.4753	2.4753		4.0457	3.4467	2.7417	4.7248	4.2696	4.2696	4.0457	2.7417	3.4467	2.6726	3.4489	2.7445	2.6726	2.7445	3.4489	1.0895	1.0875	1.0875
H9	2.1584	3.5151	1.0895	2.6726	2.6726	4.7248	4.0457	4.0457		1.7532	1.7532	2.4060	3.6724	3.0407	2.4060	3.0407	3.6724	5.6163	4.9367	4.9367	5.0749	3.7361	4.2660	5.0749	4.2660	3.7361
H10	2.1918	2.8482	1.0875	2.7445	3.4489	4.2696	2.7417	3.4467	1.7532		1.7625	3.0407	3.7694	2.5652	3.6724	3.7694	4.3278	4.9367	4.4988	4.8318	3.7361	2.1486	3.0229	4.2660	4.0946	3.0229
H11	2.1918	2.8482	1.0875	3.4489	2.7445	4.2696	3.4467	2.7417	1.7532	1.7625		3.6724	4.3278	3.7694	3.0407	2.5652	3.7694	4.9367	4.8318	4.4988	4.2660	3.0229	4.0946	3.7361	3.0229	2.1486
H12	2.1584	3.5151	2.6726	1.0895	2.6726	4.0457	4.0457	4.7248	2.4060	3.0407	3.6724		1.7532	1.7532	2.4060	3.6724	3.0407	5.0749	3.7361	4.2660	5.0749	4.2660	3.7361	5.6163	4.9367	4.9367
H13	2.1918	2.8482	3.4489	1.0875	2.7445	2.7417	3.4467	4.2696	3.6724	3.7694	4.3278	1.7532		1.7625	3.0407	3.7694	2.5652	3.7361	2.1486	3.0229	4.2660	4.0946	3.0229	4.9367	4.4988	4.8318
H14	2.1918	2.8482	2.7445	1.0875	3.4489	3.4467	2.7417	4.2696	3.0407	2.5652	3.7694	1.7532	1.7625		3.6724	4.3278	3.7694	4.2660	3.0229	4.0946	3.7361	3.0229	2.1486	4.9367	4.8318	4.4988
H15	2.1584	3.5151	2.6726	2.6726	1.0895	4.0457	4.7248	4.0457	2.4060	3.6724	3.0407	2.4060	3.0407	3.6724		1.7532	1.7532	5.0749	4.2660	3.7361	5.6163	4.9367	4.9367	5.0749	3.7361	4.2660
H16	2.1918	2.8482	2.7445	3.4489	1.0875	3.4467	4.2696	2.7417	3.0407	3.7694	2.5652	3.6724	3.7694	4.3278	1.7532		1.7625	4.2660	4.0946	3.0229	4.9367	4.4988	4.8318	3.7361	2.1486	3.0229
H17	2.1918	2.8482	3.4489	2.7445	1.0875	2.7417	4.2696	3.4467	3.6724	4.3278	3.7694	3.0407	2.5652	3.7694	1.7532	1.7625		3.7361	3.0229	2.1486	4.9367	4.8318	4.4988	4.2660	3.0229	4.0946
H18	3.5151	2.1584	4.7248	4.0457	4.0457	1.0895	2.6726	2.6726	5.6163	4.9367	4.9367	5.0749	3.7361	4.2660	5.0749	4.2660	3.7361		1.7532	1.7532	2.4060	3.6724	3.0407	2.4060	3.0407	3.6724
H19	2.8482	2.1918	4.2696	2.7417	3.4467	1.0875	2.7445	3.4489	4.9367	4.4988	4.8318	3.7361	2.1486	3.0229	4.2660	4.0946	3.0229	1.7532		1.7625	3.0407	3.7694	2.5652	3.6724	3.7694	4.3278
H20	2.8482	2.1918	4.2696	3.4467	2.7417	1.0875	3.4489	2.7445	4.9367	4.8318	4.4988	4.2660	3.0229	4.0946	3.7361	3.0229	2.1486	1.7532	1.7625		3.6724	4.3278	3.7694	3.0407	2.5652	3.7694
H21	3.5151	2.1584	4.0457	4.0457	4.7248	2.6726	1.0895	2.6726	5.0749	3.7361	4.2660	5.0749	4.2660	3.7361	5.6163	4.9367	4.9367	2.4060	3.0407	3.6724		1.7532	1.7532	2.4060	3.6724	3.0407
H22	2.8482	2.1918	2.7417	3.4467	4.2696	3.4489	1.0875	2.7445	3.7361	2.1486	3.0229	4.2660	4.0946	3.0229	4.9367	4.4988	4.8318	3.6724	3.7694	4.3278	1.7532		1.7625	3.0407	3.7694	2.5652
H23	2.8482	2.1918	3.4467	2.7417	4.2696	2.7445	1.0875	3.4489	4.2660	3.0229	4.0946	3.7361	3.0229	2.1486	4.9367	4.8318	4.4988	3.0407	2.5652	3.7694	1.7532	1.7625		3.6724	4.3278	3.7694
H24	3.5151	2.1584	4.0457	4.7248	4.0457	2.6726	2.6726	1.0895	5.0749	4.2660	3.7361	5.6163	4.9367	4.9367	5.0749	3.7361	4.2660	2.4060	3.6724	3.0407	2.4060	3.0407	3.6724		1.7532	1.7532
H25	2.8482	2.1918	3.4467	4.2696	2.7417	2.7445	3.4489	1.0875	4.2660	4.0946	3.0229	4.9367	4.4988	4.8318	3.7361	2.1486	3.0229	3.0407	3.7694	2.5652	3.6724	3.7694	4.3278	1.7532		1.7625
H26	2.8482	2.1918	2.7417	4.2696	3.4467	3.4489	2.7445	1.0875	3.7361	3.0229	2.1486	4.9367	4.8318	4.4988	4.2660	3.0229	4.0946	3.6724	4.3278	3.7694	3.0407	2.5652	3.7694	1.7532	1.7625

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.511	C1	C2	C7	111.511
C1	C2	C8	111.511	C1	C3	H9	109.406
C1	C3	H10	112.186	C1	C3	H11	112.186
C1	C4	H12	109.406	C1	C4	H13	112.186
C1	C4	H14	112.186	C1	C5	H15	109.406
C1	C5	H16	112.186	C1	C5	H17	112.186
C2	C1	C3	111.511	C2	C1	C4	111.511
C2	C1	C5	111.511	C2	C6	H18	109.406
C2	C6	H19	112.186	C2	C6	H20	112.186
C2	C7	H21	109.406	C2	C7	H22	112.186
C2	C7	H23	112.186	C2	C8	H24	109.406
C2	C8	H25	112.186	C2	C8	H26	112.186
C3	C1	C4	107.356	C3	C1	C5	107.356
C4	C1	C5	107.356	C6	C2	C7	107.356
C6	C2	C8	107.356	C7	C2	C8	107.356
H9	C3	H10	107.285	H9	C3	H11	107.285
H10	C3	H11	108.261	H12	C4	H13	107.285
H12	C4	H14	107.285	H13	C4	H14	108.261
H15	C5	H16	107.285	H15	C5	H17	107.285
H16	C5	H17	108.261	H18	C6	H19	107.285
H18	C6	H20	107.285	H19	C6	H20	108.261
H21	C7	H22	107.285	H21	C7	H23	107.285
H22	C7	H23	108.261	H24	C8	H25	107.285
H24	C8	H26	107.285	H25	C8	H26	108.261

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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