CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-315.650754
Energy at 298.15K
HF Energy	-315.650754
Nuclear repulsion energy	432.989991

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3129	3008	0.00
2	A_1g	3054	2935	0.00
3	A_1g	1543	1484	0.00
4	A_1g	1459	1402	0.00
5	A_1g	1293	1243	0.00
6	A_1g	886	852	0.00
7	A_1g	633	609	0.00
8	A_1g	384	369	0.00
9	A_1u	3141	3019	0.00
10	A_1u	1529	1470	0.00
11	A_1u	970	932	0.00
12	A_1u	267	257	0.00
13	A_1u	77i	74i	0.00
14	A_2g	3128	3007	0.00
15	A_2g	1498	1440	0.00
16	A_2g	958	920	0.00
17	A_2g	118	114	0.00
18	A_2u	3126	3005	223.92
19	A_2u	3044	2926	66.03
20	A_2u	1544	1484	44.41
21	A_2u	1440	1385	43.21
22	A_2u	1220	1173	47.26
23	A_2u	797	766	4.81
24	A_2u	483	464	0.61
25	E_g	3145	3024	0.00
25	E_g	3145	3024	0.00
26	E_g	3113	2992	0.00
26	E_g	3113	2992	0.00
27	E_g	3038	2921	0.00
27	E_g	3038	2921	0.00
28	E_g	1546	1487	0.00
28	E_g	1546	1487	0.00
29	E_g	1515	1456	0.00
29	E_g	1515	1456	0.00
30	E_g	1417	1362	0.00
30	E_g	1417	1362	0.00
31	E_g	1277	1227	0.00
31	E_g	1277	1227	0.00
32	E_g	1067	1026	0.00
32	E_g	1067	1026	0.00
33	E_g	934	897	0.00
33	E_g	934	897	0.00
34	E_g	470	452	0.00
34	E_g	470	452	0.00
35	E_g	381	366	0.00
35	E_g	381	366	0.00
36	E_g	227	218	0.00
36	E_g	227	218	0.00
37	E_u	3142	3021	153.56
37	E_u	3142	3021	153.53
38	E_u	3117	2996	4.86
38	E_u	3117	2996	4.87
39	E_u	3041	2923	61.40
39	E_u	3041	2923	61.36
40	E_u	1530	1471	18.05
40	E_u	1530	1471	18.05
41	E_u	1511	1452	3.31
41	E_u	1511	1452	3.31
42	E_u	1428	1372	33.50
42	E_u	1428	1372	33.50
43	E_u	1218	1171	13.50
43	E_u	1218	1171	13.50
44	E_u	1024	984	0.42
44	E_u	1024	984	0.42
45	E_u	941	905	2.69
45	E_u	941	905	2.70
46	E_u	386	371	0.52
46	E_u	386	371	0.52
47	E_u	305	293	0.00
47	E_u	305	293	0.00
48	E_u	226	217	0.00
48	E_u	226	217	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53779.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 51697.9 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 B3LYP/SDD

A	B	C
0.07605	0.05408	0.05408

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

Geometric Data calculated at B3LYP/SDD

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
C2	0.000	0.000	-0.800
C3	0.000	1.448	1.370
C4	-1.254	-0.724	1.370
C5	1.254	-0.724	1.370
C6	0.000	-1.448	-1.370
C7	-1.254	0.724	-1.370
C8	1.254	0.724	-1.370
H9	0.000	1.413	2.468
H10	-0.888	2.013	1.061
H11	0.888	2.013	1.061
H12	-1.224	-0.706	2.468
H13	-1.299	-1.775	1.061
H14	-2.187	-0.238	1.061
H15	1.224	-0.706	2.468
H16	2.187	-0.238	1.061
H17	1.299	-1.775	1.061
H18	0.000	-1.413	-2.468
H19	-0.888	-2.013	-1.061
H20	0.888	-2.013	-1.061
H21	-1.224	0.706	-2.468
H22	-1.299	1.775	-1.061
H23	-2.187	0.238	-1.061
H24	1.224	0.706	-2.468
H25	2.187	0.238	-1.061
H26	1.299	1.775	-1.061

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		1.6000	1.5564	1.5564	1.5564	2.6087	2.6087	2.6087	2.1858	2.2157	2.2157	2.1858	2.2157	2.2157	2.1858	2.2157	2.2157	3.5602	2.8819	2.8819	3.5602	2.8819	2.8819	3.5602	2.8819	2.8819
C2	1.6000		2.6087	2.6087	2.6087	1.5564	1.5564	1.5564	3.5602	2.8819	2.8819	3.5602	2.8819	2.8819	3.5602	2.8819	2.8819	2.1858	2.2157	2.2157	2.1858	2.2157	2.2157	2.1858	2.2157	2.2157
C3	1.5564	2.6087		2.5086	2.5086	3.9868	3.0986	3.0986	1.0987	1.0965	1.0965	2.7104	3.4895	2.7789	2.7104	2.7789	3.4895	4.7867	4.3220	4.3220	4.0956	2.7758	3.4871	4.0956	3.4871	2.7758
C4	1.5564	2.6087	2.5086		2.5086	3.0986	3.0986	3.9868	2.7104	2.7789	3.4895	1.0987	1.0965	1.0965	2.7104	3.4895	2.7789	4.0956	2.7758	3.4871	4.0956	3.4871	2.7758	4.7867	4.3220	4.3220
C5	1.5564	2.6087	2.5086	2.5086		3.0986	3.9868	3.0986	2.7104	3.4895	2.7789	2.7104	2.7789	3.4895	1.0987	1.0965	1.0965	4.0956	3.4871	2.7758	4.7867	4.3220	4.3220	4.0956	2.7758	3.4871
C6	2.6087	1.5564	3.9868	3.0986	3.0986		2.5086	2.5086	4.7867	4.3220	4.3220	4.0956	2.7758	3.4871	4.0956	3.4871	2.7758	1.0987	1.0965	1.0965	2.7104	3.4895	2.7789	2.7104	2.7789	3.4895
C7	2.6087	1.5564	3.0986	3.0986	3.9868	2.5086		2.5086	4.0956	2.7758	3.4871	4.0956	3.4871	2.7758	4.7867	4.3220	4.3220	2.7104	2.7789	3.4895	1.0987	1.0965	1.0965	2.7104	3.4895	2.7789
C8	2.6087	1.5564	3.0986	3.9868	3.0986	2.5086	2.5086		4.0956	3.4871	2.7758	4.7867	4.3220	4.3220	4.0956	2.7758	3.4871	2.7104	3.4895	2.7789	2.7104	2.7789	3.4895	1.0987	1.0965	1.0965
H9	2.1858	3.5602	1.0987	2.7104	2.7104	4.7867	4.0956	4.0956		1.7683	1.7683	2.4471	3.7192	3.0801	2.4471	3.0801	3.7192	5.6873	4.9980	4.9980	5.1339	3.7782	4.3151	5.1339	4.3151	3.7782
H10	2.2157	2.8819	1.0965	2.7789	3.4895	4.3220	2.7758	3.4871	1.7683		1.7757	3.0801	3.8109	2.5990	3.7192	3.8109	4.3747	4.9980	4.5515	4.8856	3.7782	2.1751	3.0571	4.3151	4.1369	3.0571
H11	2.2157	2.8819	1.0965	3.4895	2.7789	4.3220	3.4871	2.7758	1.7683	1.7757		3.7192	4.3747	3.8109	3.0801	2.5990	3.8109	4.9980	4.8856	4.5515	4.3151	3.0571	4.1369	3.7782	3.0571	2.1751
H12	2.1858	3.5602	2.7104	1.0987	2.7104	4.0956	4.0956	4.7867	2.4471	3.0801	3.7192		1.7683	1.7683	2.4471	3.7192	3.0801	5.1339	3.7782	4.3151	5.1339	4.3151	3.7782	5.6873	4.9980	4.9980
H13	2.2157	2.8819	3.4895	1.0965	2.7789	2.7758	3.4871	4.3220	3.7192	3.8109	4.3747	1.7683		1.7757	3.0801	3.8109	2.5990	3.7782	2.1751	3.0571	4.3151	4.1369	3.0571	4.9980	4.5515	4.8856
H14	2.2157	2.8819	2.7789	1.0965	3.4895	3.4871	2.7758	4.3220	3.0801	2.5990	3.8109	1.7683	1.7757		3.7192	4.3747	3.8109	4.3151	3.0571	4.1369	3.7782	3.0571	2.1751	4.9980	4.8856	4.5515
H15	2.1858	3.5602	2.7104	2.7104	1.0987	4.0956	4.7867	4.0956	2.4471	3.7192	3.0801	2.4471	3.0801	3.7192		1.7683	1.7683	5.1339	4.3151	3.7782	5.6873	4.9980	4.9980	5.1339	3.7782	4.3151
H16	2.2157	2.8819	2.7789	3.4895	1.0965	3.4871	4.3220	2.7758	3.0801	3.8109	2.5990	3.7192	3.8109	4.3747	1.7683		1.7757	4.3151	4.1369	3.0571	4.9980	4.5515	4.8856	3.7782	2.1751	3.0571
H17	2.2157	2.8819	3.4895	2.7789	1.0965	2.7758	4.3220	3.4871	3.7192	4.3747	3.8109	3.0801	2.5990	3.8109	1.7683	1.7757		3.7782	3.0571	2.1751	4.9980	4.8856	4.5515	4.3151	3.0571	4.1369
H18	3.5602	2.1858	4.7867	4.0956	4.0956	1.0987	2.7104	2.7104	5.6873	4.9980	4.9980	5.1339	3.7782	4.3151	5.1339	4.3151	3.7782		1.7683	1.7683	2.4471	3.7192	3.0801	2.4471	3.0801	3.7192
H19	2.8819	2.2157	4.3220	2.7758	3.4871	1.0965	2.7789	3.4895	4.9980	4.5515	4.8856	3.7782	2.1751	3.0571	4.3151	4.1369	3.0571	1.7683		1.7757	3.0801	3.8109	2.5990	3.7192	3.8109	4.3747
H20	2.8819	2.2157	4.3220	3.4871	2.7758	1.0965	3.4895	2.7789	4.9980	4.8856	4.5515	4.3151	3.0571	4.1369	3.7782	3.0571	2.1751	1.7683	1.7757		3.7192	4.3747	3.8109	3.0801	2.5990	3.8109
H21	3.5602	2.1858	4.0956	4.0956	4.7867	2.7104	1.0987	2.7104	5.1339	3.7782	4.3151	5.1339	4.3151	3.7782	5.6873	4.9980	4.9980	2.4471	3.0801	3.7192		1.7683	1.7683	2.4471	3.7192	3.0801
H22	2.8819	2.2157	2.7758	3.4871	4.3220	3.4895	1.0965	2.7789	3.7782	2.1751	3.0571	4.3151	4.1369	3.0571	4.9980	4.5515	4.8856	3.7192	3.8109	4.3747	1.7683		1.7757	3.0801	3.8109	2.5990
H23	2.8819	2.2157	3.4871	2.7758	4.3220	2.7789	1.0965	3.4895	4.3151	3.0571	4.1369	3.7782	3.0571	2.1751	4.9980	4.8856	4.5515	3.0801	2.5990	3.8109	1.7683	1.7757		3.7192	4.3747	3.8109
H24	3.5602	2.1858	4.0956	4.7867	4.0956	2.7104	2.7104	1.0987	5.1339	4.3151	3.7782	5.6873	4.9980	4.9980	5.1339	3.7782	4.3151	2.4471	3.7192	3.0801	2.4471	3.0801	3.7192		1.7683	1.7683
H25	2.8819	2.2157	3.4871	4.3220	2.7758	2.7789	3.4895	1.0965	4.3151	4.1369	3.0571	4.9980	4.5515	4.8856	3.7782	2.1751	3.0571	3.0801	3.8109	2.5990	3.7192	3.8109	4.3747	1.7683		1.7757
H26	2.8819	2.2157	2.7758	4.3220	3.4871	3.4895	2.7789	1.0965	3.7782	3.0571	2.1751	4.9980	4.8856	4.5515	4.3151	3.0571	4.1369	3.7192	4.3747	3.8109	3.0801	2.5990	3.8109	1.7683	1.7757

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.471	C1	C2	C7	111.471
C1	C2	C8	111.471	C1	C3	H9	109.619
C1	C3	H10	112.109	C1	C3	H11	112.109
C1	C4	H12	109.619	C1	C4	H13	112.109
C1	C4	H14	112.109	C1	C5	H15	109.619
C1	C5	H16	112.109	C1	C5	H17	112.109
C2	C1	C3	111.471	C2	C1	C4	111.471
C2	C1	C5	111.471	C2	C6	H18	109.619
C2	C6	H19	112.109	C2	C6	H20	112.109
C2	C7	H21	109.619	C2	C7	H22	112.109
C2	C7	H23	112.109	C2	C8	H24	109.619
C2	C8	H25	112.109	C2	C8	H26	112.109
C3	C1	C4	107.400	C3	C1	C5	107.400
C4	C1	C5	107.400	C6	C2	C7	107.400
C6	C2	C8	107.400	C7	C2	C8	107.400
H9	C3	H10	107.322	H9	C3	H11	107.322
H10	C3	H11	108.133	H12	C4	H13	107.322
H12	C4	H14	107.322	H13	C4	H14	108.133
H15	C5	H16	107.322	H15	C5	H17	107.322
H16	C5	H17	108.133	H18	C6	H19	107.322
H18	C6	H20	107.322	H19	C6	H20	108.133
H21	C7	H22	107.322	H21	C7	H23	107.322
H22	C7	H23	108.133	H24	C8	H25	107.322
H24	C8	H26	107.322	H25	C8	H26	108.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.389
2	C	0.389
3	C	-0.720
4	C	-0.720
5	C	-0.720
6	C	-0.720
7	C	-0.720
8	C	-0.720
9	H	0.187
10	H	0.201
11	H	0.201
12	H	0.187
13	H	0.201
14	H	0.201
15	H	0.187
16	H	0.201
17	H	0.201
18	H	0.187
19	H	0.201
20	H	0.201
21	H	0.187
22	H	0.201
23	H	0.201
24	H	0.187
25	H	0.201
26	H	0.201

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

Primitive
	x	y	z
x	-55.000	0.000	0.000
y	0.000	-55.000	0.000
z	0.000	0.000	-54.387

Traceless
	x	y	z
x	-0.307	0.000	0.000
y	0.000	-0.307	0.000
z	0.000	0.000	0.614

Polar
3z²-r²	1.227
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	12.108	0.000	0.000
y	0.000	12.108	0.000
z	0.000	0.000	13.066

<r²> (average value of r²) Å²

<r²>	305.081
(<r²>)^1/2	17.467

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

using model chemistry: B3LYP/SDD

States and conformations

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

using model chemistry: B3LYP/SDD

States and conformations

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