CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-314.004457
Energy at 298.15K
HF Energy	-314.004457
Nuclear repulsion energy	434.738816

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3119	3010	0.00
2	A_1g	3065	2958	0.00
3	A_1g	1583	1528	0.00
4	A_1g	1483	1431	0.00
5	A_1g	1302	1256	0.00
6	A_1g	885	854	0.00
7	A_1g	636	613	0.00
8	A_1g	388	374	0.00
9	A_1u	3136	3026	0.00
10	A_1u	1570	1515	0.00
11	A_1u	993	958	0.00
12	A_1u	295	285	0.00
13	A_1u	72i	69i	0.00
14	A_2g	3122	3013	0.00
15	A_2g	1536	1482	0.00
16	A_2g	979	944	0.00
17	A_2g	173	167	0.00
18	A_2u	3115	3006	135.34
19	A_2u	3057	2949	45.94
20	A_2u	1584	1528	32.41
21	A_2u	1461	1410	28.97
22	A_2u	1239	1195	39.46
23	A_2u	789	761	3.87
24	A_2u	482	465	0.53
25	E_g	3137	3027	0.00
25	E_g	3137	3027	0.00
26	E_g	3105	2996	0.00
26	E_g	3105	2996	0.00
27	E_g	3050	2943	0.00
27	E_g	3050	2943	0.00
28	E_g	1588	1532	0.00
28	E_g	1588	1532	0.00
29	E_g	1553	1499	0.00
29	E_g	1553	1499	0.00
30	E_g	1438	1387	0.00
30	E_g	1438	1387	0.00
31	E_g	1279	1235	0.00
31	E_g	1279	1235	0.00
32	E_g	1092	1054	0.00
32	E_g	1092	1054	0.00
33	E_g	935	902	0.00
33	E_g	935	902	0.00
34	E_g	469	453	0.00
34	E_g	469	453	0.00
35	E_g	393	380	0.00
35	E_g	393	380	0.00
36	E_g	237	228	0.00
36	E_g	237	228	0.00
37	E_u	3134	3024	98.58
37	E_u	3134	3024	98.57
38	E_u	3108	2999	3.42
38	E_u	3108	2999	3.42
39	E_u	3053	2946	32.42
39	E_u	3053	2946	32.40
40	E_u	1571	1516	13.03
40	E_u	1571	1516	13.03
41	E_u	1549	1495	1.09
41	E_u	1549	1495	1.10
42	E_u	1449	1398	21.01
42	E_u	1449	1398	21.01
43	E_u	1223	1180	9.33
43	E_u	1223	1180	9.33
44	E_u	1046	1009	0.62
44	E_u	1046	1009	0.62
45	E_u	936	903	1.60
45	E_u	936	903	1.60
46	E_u	387	373	0.28
46	E_u	387	373	0.28
47	E_u	312	301	0.00
47	E_u	312	301	0.00
48	E_u	242	233	0.02
48	E_u	242	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54245.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 52341.4 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/3-21G

A	B	C
0.07660	0.05460	0.05460

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
C3	0.000	1.445	1.363
C4	-1.251	-0.722	1.363
C5	1.251	-0.722	1.363
C6	0.000	-1.445	-1.363
C7	-1.251	0.722	-1.363
C8	1.251	0.722	-1.363
H9	0.000	1.400	2.458
H10	-0.890	2.000	1.050
H11	0.890	2.000	1.050
H12	-1.212	-0.700	2.458
H13	-1.287	-1.770	1.050
H14	-2.177	-0.230	1.050
H15	1.212	-0.700	2.458
H16	2.177	-0.230	1.050
H17	1.287	-1.770	1.050
H18	0.000	-1.400	-2.458
H19	-0.890	-2.000	-1.050
H20	0.890	-2.000	-1.050
H21	-1.212	0.700	-2.458
H22	-1.287	1.770	-1.050
H23	-2.177	0.230	-1.050
H24	1.212	0.700	-2.458
H25	2.177	0.230	-1.050
H26	1.287	1.770	-1.050

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		1.5883	1.5527	1.5527	1.5527	2.5961	2.5961	2.5961	2.1747	2.2038	2.2038	2.1747	2.2038	2.2038	2.1747	2.2038	2.2038	3.5410	2.8621	2.8621	3.5410	2.8621	2.8621	3.5410	2.8621	2.8621
C2	1.5883		2.5961	2.5961	2.5961	1.5527	1.5527	1.5527	3.5410	2.8621	2.8621	3.5410	2.8621	2.8621	3.5410	2.8621	2.8621	2.1747	2.2038	2.2038	2.1747	2.2038	2.2038	2.1747	2.2038	2.2038
C3	1.5527	2.5961		2.5024	2.5024	3.9722	3.0848	3.0848	1.0967	1.0944	1.0944	2.6962	3.4774	2.7641	2.6962	2.7641	3.4774	4.7637	4.2987	4.2987	4.0775	2.7539	3.4694	4.0775	3.4694	2.7539
C4	1.5527	2.5961	2.5024		2.5024	3.0848	3.0848	3.9722	2.6962	2.7641	3.4774	1.0967	1.0944	1.0944	2.6962	3.4774	2.7641	4.0775	2.7539	3.4694	4.0775	3.4694	2.7539	4.7637	4.2987	4.2987
C5	1.5527	2.5961	2.5024	2.5024		3.0848	3.9722	3.0848	2.6962	3.4774	2.7641	2.6962	2.7641	3.4774	1.0967	1.0944	1.0944	4.0775	3.4694	2.7539	4.7637	4.2987	4.2987	4.0775	2.7539	3.4694
C6	2.5961	1.5527	3.9722	3.0848	3.0848		2.5024	2.5024	4.7637	4.2987	4.2987	4.0775	2.7539	3.4694	4.0775	3.4694	2.7539	1.0967	1.0944	1.0944	2.6962	3.4774	2.7641	2.6962	2.7641	3.4774
C7	2.5961	1.5527	3.0848	3.0848	3.9722	2.5024		2.5024	4.0775	2.7539	3.4694	4.0775	3.4694	2.7539	4.7637	4.2987	4.2987	2.6962	2.7641	3.4774	1.0967	1.0944	1.0944	2.6962	3.4774	2.7641
C8	2.5961	1.5527	3.0848	3.9722	3.0848	2.5024	2.5024		4.0775	3.4694	2.7539	4.7637	4.2987	4.2987	4.0775	2.7539	3.4694	2.6962	3.4774	2.7641	2.6962	2.7641	3.4774	1.0967	1.0944	1.0944
H9	2.1747	3.5410	1.0967	2.6962	2.6962	4.7637	4.0775	4.0775		1.7709	1.7709	2.4243	3.7001	3.0622	2.4243	3.0622	3.7001	5.6580	4.9657	4.9657	5.1123	3.7554	4.2915	5.1123	4.2915	3.7554
H10	2.2038	2.8621	1.0944	2.7641	3.4774	4.2987	2.7539	3.4694	1.7709		1.7793	3.0622	3.7914	2.5744	3.7001	3.7914	4.3537	4.9657	4.5176	4.8554	3.7554	2.1493	3.0332	4.2915	4.1167	3.0332
H11	2.2038	2.8621	1.0944	3.4774	2.7641	4.2987	3.4694	2.7539	1.7709	1.7793		3.7001	4.3537	3.7914	3.0622	2.5744	3.7914	4.9657	4.8554	4.5176	4.2915	3.0332	4.1167	3.7554	3.0332	2.1493
H12	2.1747	3.5410	2.6962	1.0967	2.6962	4.0775	4.0775	4.7637	2.4243	3.0622	3.7001		1.7709	1.7709	2.4243	3.7001	3.0622	5.1123	3.7554	4.2915	5.1123	4.2915	3.7554	5.6580	4.9657	4.9657
H13	2.2038	2.8621	3.4774	1.0944	2.7641	2.7539	3.4694	4.2987	3.7001	3.7914	4.3537	1.7709		1.7793	3.0622	3.7914	2.5744	3.7554	2.1493	3.0332	4.2915	4.1167	3.0332	4.9657	4.5176	4.8554
H14	2.2038	2.8621	2.7641	1.0944	3.4774	3.4694	2.7539	4.2987	3.0622	2.5744	3.7914	1.7709	1.7793		3.7001	4.3537	3.7914	4.2915	3.0332	4.1167	3.7554	3.0332	2.1493	4.9657	4.8554	4.5176
H15	2.1747	3.5410	2.6962	2.6962	1.0967	4.0775	4.7637	4.0775	2.4243	3.7001	3.0622	2.4243	3.0622	3.7001		1.7709	1.7709	5.1123	4.2915	3.7554	5.6580	4.9657	4.9657	5.1123	3.7554	4.2915
H16	2.2038	2.8621	2.7641	3.4774	1.0944	3.4694	4.2987	2.7539	3.0622	3.7914	2.5744	3.7001	3.7914	4.3537	1.7709		1.7793	4.2915	4.1167	3.0332	4.9657	4.5176	4.8554	3.7554	2.1493	3.0332
H17	2.2038	2.8621	3.4774	2.7641	1.0944	2.7539	4.2987	3.4694	3.7001	4.3537	3.7914	3.0622	2.5744	3.7914	1.7709	1.7793		3.7554	3.0332	2.1493	4.9657	4.8554	4.5176	4.2915	3.0332	4.1167
H18	3.5410	2.1747	4.7637	4.0775	4.0775	1.0967	2.6962	2.6962	5.6580	4.9657	4.9657	5.1123	3.7554	4.2915	5.1123	4.2915	3.7554		1.7709	1.7709	2.4243	3.7001	3.0622	2.4243	3.0622	3.7001
H19	2.8621	2.2038	4.2987	2.7539	3.4694	1.0944	2.7641	3.4774	4.9657	4.5176	4.8554	3.7554	2.1493	3.0332	4.2915	4.1167	3.0332	1.7709		1.7793	3.0622	3.7914	2.5744	3.7001	3.7914	4.3537
H20	2.8621	2.2038	4.2987	3.4694	2.7539	1.0944	3.4774	2.7641	4.9657	4.8554	4.5176	4.2915	3.0332	4.1167	3.7554	3.0332	2.1493	1.7709	1.7793		3.7001	4.3537	3.7914	3.0622	2.5744	3.7914
H21	3.5410	2.1747	4.0775	4.0775	4.7637	2.6962	1.0967	2.6962	5.1123	3.7554	4.2915	5.1123	4.2915	3.7554	5.6580	4.9657	4.9657	2.4243	3.0622	3.7001		1.7709	1.7709	2.4243	3.7001	3.0622
H22	2.8621	2.2038	2.7539	3.4694	4.2987	3.4774	1.0944	2.7641	3.7554	2.1493	3.0332	4.2915	4.1167	3.0332	4.9657	4.5176	4.8554	3.7001	3.7914	4.3537	1.7709		1.7793	3.0622	3.7914	2.5744
H23	2.8621	2.2038	3.4694	2.7539	4.2987	2.7641	1.0944	3.4774	4.2915	3.0332	4.1167	3.7554	3.0332	2.1493	4.9657	4.8554	4.5176	3.0622	2.5744	3.7914	1.7709	1.7793		3.7001	4.3537	3.7914
H24	3.5410	2.1747	4.0775	4.7637	4.0775	2.6962	2.6962	1.0967	5.1123	4.2915	3.7554	5.6580	4.9657	4.9657	5.1123	3.7554	4.2915	2.4243	3.7001	3.0622	2.4243	3.0622	3.7001		1.7709	1.7709
H25	2.8621	2.2038	3.4694	4.2987	2.7539	2.7641	3.4774	1.0944	4.2915	4.1167	3.0332	4.9657	4.5176	4.8554	3.7554	2.1493	3.0332	3.0622	3.7914	2.5744	3.7001	3.7914	4.3537	1.7709		1.7793
H26	2.8621	2.2038	2.7539	4.2987	3.4694	3.4774	2.7641	1.0944	3.7554	3.0332	2.1493	4.9657	4.8554	4.5176	4.2915	3.0332	4.1167	3.7001	4.3537	3.7914	3.0622	2.5744	3.7914	1.7709	1.7793

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.483	C1	C2	C7	111.483
C1	C2	C8	111.483	C1	C3	H9	109.127
C1	C3	H10	111.554	C1	C3	H11	111.554
C1	C4	H12	109.127	C1	C4	H13	111.554
C1	C4	H14	111.554	C1	C5	H15	109.127
C1	C5	H16	111.554	C1	C5	H17	111.554
C2	C1	C3	111.483	C2	C1	C4	111.483
C2	C1	C5	111.483	C2	C6	H18	109.127
C2	C6	H19	111.554	C2	C6	H20	111.554
C2	C7	H21	109.127	C2	C7	H22	111.554
C2	C7	H23	111.554	C2	C8	H24	109.127
C2	C8	H25	111.554	C2	C8	H26	111.554
C3	C1	C4	107.386	C3	C1	C5	107.386
C4	C1	C5	107.386	C6	C2	C7	107.386
C6	C2	C8	107.386	C7	C2	C8	107.386
H9	C3	H10	107.850	H9	C3	H11	107.850
H10	C3	H11	108.768	H12	C4	H13	107.850
H12	C4	H14	107.850	H13	C4	H14	108.768
H15	C5	H16	107.850	H15	C5	H17	107.850
H16	C5	H17	108.768	H18	C6	H19	107.850
H18	C6	H20	107.850	H19	C6	H20	108.768
H21	C7	H22	107.850	H21	C7	H23	107.850
H22	C7	H23	108.768	H24	C8	H25	107.850
H24	C8	H26	107.850	H25	C8	H26	108.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.107
3	C	-0.513
4	C	-0.513
5	C	-0.513
6	C	-0.513
7	C	-0.513
8	C	-0.513
9	H	0.180
10	H	0.184
11	H	0.184
12	H	0.180
13	H	0.184
14	H	0.184
15	H	0.180
16	H	0.184
17	H	0.184
18	H	0.180
19	H	0.184
20	H	0.184
21	H	0.180
22	H	0.184
23	H	0.184
24	H	0.180
25	H	0.184
26	H	0.184

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	-55.152	0.000	0.000
y	0.000	-55.152	0.000
z	0.000	0.000	-54.864

Traceless
	x	y	z
x	-0.144	0.000	0.000
y	0.000	-0.144	0.000
z	0.000	0.000	0.287

Polar
3z²-r²	0.574
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	11.392	0.000	0.000
y	0.000	11.392	0.000
z	0.000	0.000	12.585

<r²> (average value of r²) Å²

<r²>	302.702
(<r²>)^1/2	17.398

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

using model chemistry: B3LYP/3-21G

States and conformations

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

using model chemistry: B3LYP/3-21G

States and conformations

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