CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-314.034150
Energy at 298.15K
HF Energy	-314.034150
Nuclear repulsion energy	435.374265

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 TPSSh/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3105	2999	0.00
2	A_1g	3049	2944	0.00
3	A_1g	1582	1528	0.00
4	A_1g	1477	1426	0.00
5	A_1g	1304	1259	0.00
6	A_1g	891	860	0.00
7	A_1g	633	611	0.00
8	A_1g	383	369	0.00
9	A_1u	3122	3015	0.00
10	A_1u	1570	1516	0.00
11	A_1u	978	945	0.00
12	A_1u	299	289	0.00
13	A_1u	87i	84i	0.00
14	A_2g	3111	3004	0.00
15	A_2g	1532	1479	0.00
16	A_2g	963	930	0.00
17	A_2g	162	156	0.00
18	A_2u	3102	2996	151.31
19	A_2u	3042	2937	59.59
20	A_2u	1581	1527	31.90
21	A_2u	1454	1404	28.97
22	A_2u	1231	1189	35.33
23	A_2u	786	759	3.93
24	A_2u	461	445	0.32
25	E_g	3124	3017	0.00
25	E_g	3124	3017	0.00
26	E_g	3093	2987	0.00
26	E_g	3093	2987	0.00
27	E_g	3037	2933	0.00
27	E_g	3037	2933	0.00
28	E_g	1588	1533	0.00
28	E_g	1588	1533	0.00
29	E_g	1550	1497	0.00
29	E_g	1550	1497	0.00
30	E_g	1429	1380	0.00
30	E_g	1429	1380	0.00
31	E_g	1274	1231	0.00
31	E_g	1274	1231	0.00
32	E_g	1085	1048	0.00
32	E_g	1085	1048	0.00
33	E_g	931	899	0.00
33	E_g	931	899	0.00
34	E_g	456	440	0.00
34	E_g	456	440	0.00
35	E_g	391	377	0.00
35	E_g	391	377	0.00
36	E_g	223	215	0.00
36	E_g	223	215	0.00
37	E_u	3121	3014	110.67
37	E_u	3121	3014	110.63
38	E_u	3097	2990	5.73
38	E_u	3097	2990	5.75
39	E_u	3038	2934	43.55
39	E_u	3038	2934	43.54
40	E_u	1569	1515	13.21
40	E_u	1569	1515	13.21
41	E_u	1546	1493	0.89
41	E_u	1546	1493	0.89
42	E_u	1441	1392	19.24
42	E_u	1441	1392	19.25
43	E_u	1220	1178	7.30
43	E_u	1220	1178	7.30
44	E_u	1035	999	0.41
44	E_u	1035	999	0.41
45	E_u	938	906	1.59
45	E_u	938	906	1.59
46	E_u	370	358	0.16
46	E_u	370	358	0.16
47	E_u	309	298	0.00
47	E_u	309	298	0.00
48	E_u	231	223	0.02
48	E_u	231	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53958.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 52107.2 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 TPSSh/3-21G*

A	B	C
0.07668	0.05492	0.05492

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.444	1.357
C4	-1.250	-0.722	1.357
C5	1.250	-0.722	1.357
C6	0.000	-1.444	-1.357
C7	-1.250	0.722	-1.357
C8	1.250	0.722	-1.357
H9	0.000	1.397	2.455
H10	-0.892	1.998	1.042
H11	0.892	1.998	1.042
H12	-1.210	-0.698	2.455
H13	-1.284	-1.772	1.042
H14	-2.177	-0.226	1.042
H15	1.210	-0.698	2.455
H16	2.177	-0.226	1.042
H17	1.284	-1.772	1.042
H18	0.000	-1.397	-2.455
H19	-0.892	-1.998	-1.042
H20	0.892	-1.998	-1.042
H21	-1.210	0.698	-2.455
H22	-1.284	1.772	-1.042
H23	-2.177	0.226	-1.042
H24	1.210	0.698	-2.455
H25	2.177	0.226	-1.042
H26	1.284	1.772	-1.042

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		1.5794	1.5512	1.5512	1.5512	2.5868	2.5868	2.5868	2.1733	2.2031	2.2031	2.1733	2.2031	2.2031	2.1733	2.2031	2.2031	3.5323	2.8541	2.8541	3.5323	2.8541	2.8541	3.5323	2.8541	2.8541
C2	1.5794		2.5868	2.5868	2.5868	1.5512	1.5512	1.5512	3.5323	2.8541	2.8541	3.5323	2.8541	2.8541	3.5323	2.8541	2.8541	2.1733	2.2031	2.2031	2.1733	2.2031	2.2031	2.1733	2.2031	2.2031
C3	1.5512	2.5868		2.5009	2.5009	3.9625	3.0736	3.0736	1.0990	1.0967	1.0967	2.6942	3.4772	2.7616	2.6942	2.7616	3.4772	4.7535	4.2895	4.2895	4.0676	2.7408	3.4607	4.0676	3.4607	2.7408
C4	1.5512	2.5868	2.5009		2.5009	3.0736	3.0736	3.9625	2.6942	2.7616	3.4772	1.0990	1.0967	1.0967	2.6942	3.4772	2.7616	4.0676	2.7408	3.4607	4.0676	3.4607	2.7408	4.7535	4.2895	4.2895
C5	1.5512	2.5868	2.5009	2.5009		3.0736	3.9625	3.0736	2.6942	3.4772	2.7616	2.6942	2.7616	3.4772	1.0990	1.0967	1.0967	4.0676	3.4607	2.7408	4.7535	4.2895	4.2895	4.0676	2.7408	3.4607
C6	2.5868	1.5512	3.9625	3.0736	3.0736		2.5009	2.5009	4.7535	4.2895	4.2895	4.0676	2.7408	3.4607	4.0676	3.4607	2.7408	1.0990	1.0967	1.0967	2.6942	3.4772	2.7616	2.6942	2.7616	3.4772
C7	2.5868	1.5512	3.0736	3.0736	3.9625	2.5009		2.5009	4.0676	2.7408	3.4607	4.0676	3.4607	2.7408	4.7535	4.2895	4.2895	2.6942	2.7616	3.4772	1.0990	1.0967	1.0967	2.6942	3.4772	2.7616
C8	2.5868	1.5512	3.0736	3.9625	3.0736	2.5009	2.5009		4.0676	3.4607	2.7408	4.7535	4.2895	4.2895	4.0676	2.7408	3.4607	2.6942	3.4772	2.7616	2.6942	2.7616	3.4772	1.0990	1.0967	1.0967
H9	2.1733	3.5323	1.0990	2.6942	2.6942	4.7535	4.0676	4.0676		1.7756	1.7756	2.4195	3.6995	3.0607	2.4195	3.0607	3.6995	5.6486	4.9550	4.9550	5.1041	3.7441	4.2822	5.1041	4.2822	3.7441
H10	2.2031	2.8541	1.0967	2.7616	3.4772	4.2895	2.7408	3.4607	1.7756		1.7850	3.0607	3.7907	2.5686	3.6995	3.7907	4.3536	4.9550	4.5075	4.8481	3.7441	2.1331	3.0224	4.2822	4.1117	3.0224
H11	2.2031	2.8541	1.0967	3.4772	2.7616	4.2895	3.4607	2.7408	1.7756	1.7850		3.6995	4.3536	3.7907	3.0607	2.5686	3.7907	4.9550	4.8481	4.5075	4.2822	3.0224	4.1117	3.7441	3.0224	2.1331
H12	2.1733	3.5323	2.6942	1.0990	2.6942	4.0676	4.0676	4.7535	2.4195	3.0607	3.6995		1.7756	1.7756	2.4195	3.6995	3.0607	5.1041	3.7441	4.2822	5.1041	4.2822	3.7441	5.6486	4.9550	4.9550
H13	2.2031	2.8541	3.4772	1.0967	2.7616	2.7408	3.4607	4.2895	3.6995	3.7907	4.3536	1.7756		1.7850	3.0607	3.7907	2.5686	3.7441	2.1331	3.0224	4.2822	4.1117	3.0224	4.9550	4.5075	4.8481
H14	2.2031	2.8541	2.7616	1.0967	3.4772	3.4607	2.7408	4.2895	3.0607	2.5686	3.7907	1.7756	1.7850		3.6995	4.3536	3.7907	4.2822	3.0224	4.1117	3.7441	3.0224	2.1331	4.9550	4.8481	4.5075
H15	2.1733	3.5323	2.6942	2.6942	1.0990	4.0676	4.7535	4.0676	2.4195	3.6995	3.0607	2.4195	3.0607	3.6995		1.7756	1.7756	5.1041	4.2822	3.7441	5.6486	4.9550	4.9550	5.1041	3.7441	4.2822
H16	2.2031	2.8541	2.7616	3.4772	1.0967	3.4607	4.2895	2.7408	3.0607	3.7907	2.5686	3.6995	3.7907	4.3536	1.7756		1.7850	4.2822	4.1117	3.0224	4.9550	4.5075	4.8481	3.7441	2.1331	3.0224
H17	2.2031	2.8541	3.4772	2.7616	1.0967	2.7408	4.2895	3.4607	3.6995	4.3536	3.7907	3.0607	2.5686	3.7907	1.7756	1.7850		3.7441	3.0224	2.1331	4.9550	4.8481	4.5075	4.2822	3.0224	4.1117
H18	3.5323	2.1733	4.7535	4.0676	4.0676	1.0990	2.6942	2.6942	5.6486	4.9550	4.9550	5.1041	3.7441	4.2822	5.1041	4.2822	3.7441		1.7756	1.7756	2.4195	3.6995	3.0607	2.4195	3.0607	3.6995
H19	2.8541	2.2031	4.2895	2.7408	3.4607	1.0967	2.7616	3.4772	4.9550	4.5075	4.8481	3.7441	2.1331	3.0224	4.2822	4.1117	3.0224	1.7756		1.7850	3.0607	3.7907	2.5686	3.6995	3.7907	4.3536
H20	2.8541	2.2031	4.2895	3.4607	2.7408	1.0967	3.4772	2.7616	4.9550	4.8481	4.5075	4.2822	3.0224	4.1117	3.7441	3.0224	2.1331	1.7756	1.7850		3.6995	4.3536	3.7907	3.0607	2.5686	3.7907
H21	3.5323	2.1733	4.0676	4.0676	4.7535	2.6942	1.0990	2.6942	5.1041	3.7441	4.2822	5.1041	4.2822	3.7441	5.6486	4.9550	4.9550	2.4195	3.0607	3.6995		1.7756	1.7756	2.4195	3.6995	3.0607
H22	2.8541	2.2031	2.7408	3.4607	4.2895	3.4772	1.0967	2.7616	3.7441	2.1331	3.0224	4.2822	4.1117	3.0224	4.9550	4.5075	4.8481	3.6995	3.7907	4.3536	1.7756		1.7850	3.0607	3.7907	2.5686
H23	2.8541	2.2031	3.4607	2.7408	4.2895	2.7616	1.0967	3.4772	4.2822	3.0224	4.1117	3.7441	3.0224	2.1331	4.9550	4.8481	4.5075	3.0607	2.5686	3.7907	1.7756	1.7850		3.6995	4.3536	3.7907
H24	3.5323	2.1733	4.0676	4.7535	4.0676	2.6942	2.6942	1.0990	5.1041	4.2822	3.7441	5.6486	4.9550	4.9550	5.1041	3.7441	4.2822	2.4195	3.6995	3.0607	2.4195	3.0607	3.6995		1.7756	1.7756
H25	2.8541	2.2031	3.4607	4.2895	2.7408	2.7616	3.4772	1.0967	4.2822	4.1117	3.0224	4.9550	4.5075	4.8481	3.7441	2.1331	3.0224	3.0607	3.7907	2.5686	3.6995	3.7907	4.3536	1.7756		1.7850
H26	2.8541	2.2031	2.7408	4.2895	3.4607	3.4772	2.7616	1.0967	3.7441	3.0224	2.1331	4.9550	4.8481	4.5075	4.2822	3.0224	4.1117	3.6995	4.3536	3.7907	3.0607	2.5686	3.7907	1.7756	1.7850

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.438	C1	C2	C7	111.438
C1	C2	C8	111.438	C1	C3	H9	108.987
C1	C3	H10	111.454	C1	C3	H11	111.454
C1	C4	H12	108.987	C1	C4	H13	111.454
C1	C4	H14	111.454	C1	C5	H15	108.987
C1	C5	H16	111.454	C1	C5	H17	111.454
C2	C1	C3	111.438	C2	C1	C4	111.438
C2	C1	C5	111.438	C2	C6	H18	108.987
C2	C6	H19	111.454	C2	C6	H20	111.454
C2	C7	H21	108.987	C2	C7	H22	111.454
C2	C7	H23	111.454	C2	C8	H24	108.987
C2	C8	H25	111.454	C2	C8	H26	111.454
C3	C1	C4	107.435	C3	C1	C5	107.435
C4	C1	C5	107.435	C6	C2	C7	107.435
C6	C2	C8	107.435	C7	C2	C8	107.435
H9	C3	H10	107.940	H9	C3	H11	107.940
H10	C3	H11	108.940	H12	C4	H13	107.940
H12	C4	H14	107.940	H13	C4	H14	108.940
H15	C5	H16	107.940	H15	C5	H17	107.940
H16	C5	H17	108.940	H18	C6	H19	107.940
H18	C6	H20	107.940	H19	C6	H20	108.940
H21	C7	H22	107.940	H21	C7	H23	107.940
H22	C7	H23	108.940	H24	C8	H25	107.940
H24	C8	H26	107.940	H25	C8	H26	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.143
3	C	-0.538
4	C	-0.538
5	C	-0.538
6	C	-0.538
7	C	-0.538
8	C	-0.538
9	H	0.193
10	H	0.196
11	H	0.196
12	H	0.193
13	H	0.196
14	H	0.196
15	H	0.193
16	H	0.196
17	H	0.196
18	H	0.193
19	H	0.196
20	H	0.196
21	H	0.193
22	H	0.196
23	H	0.196
24	H	0.193
25	H	0.196
26	H	0.196

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.583	0.000	0.000
y	0.000	11.583	-0.000
z	0.000	-0.000	12.769

<r²> (average value of r²) Å²

<r²>	301.508
(<r²>)^1/2	17.364

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

using model chemistry: TPSSh/3-21G*

States and conformations

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

using model chemistry: TPSSh/3-21G*

States and conformations

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