CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-315.523911
Energy at 298.15K
HF Energy	-315.523911
Nuclear repulsion energy	438.192359

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3143	3007	0.00
2	A_1g	3077	2944	0.00
3	A_1g	1533	1466	0.00
4	A_1g	1451	1388	0.00
5	A_1g	1298	1241	0.00
6	A_1g	916	876	0.00
7	A_1g	655	627	0.00
8	A_1g	417	399	0.00
9	A_1u	3166	3029	0.00
10	A_1u	1529	1463	0.00
11	A_1u	964	922	0.00
12	A_1u	344	329	0.00
13	A_1u	108i	104i	0.00
14	A_2g	3147	3011	0.00
15	A_2g	1476	1412	0.00
16	A_2g	941	900	0.00
17	A_2g	160	153	0.00
18	A_2u	3139	3003	155.93
19	A_2u	3067	2934	63.11
20	A_2u	1523	1457	35.62
21	A_2u	1424	1362	31.16
22	A_2u	1210	1157	20.70
23	A_2u	816	780	2.26
24	A_2u	486	464	0.09
25	E_g	3164	3027	0.00
25	E_g	3164	3027	0.00
26	E_g	3133	2997	0.00
26	E_g	3133	2997	0.00
27	E_g	3064	2931	0.00
27	E_g	3064	2931	0.00
28	E_g	1550	1483	0.00
28	E_g	1550	1483	0.00
29	E_g	1489	1424	0.00
29	E_g	1489	1424	0.00
30	E_g	1399	1338	0.00
30	E_g	1399	1338	0.00
31	E_g	1279	1224	0.00
31	E_g	1279	1224	0.00
32	E_g	1071	1024	0.00
32	E_g	1071	1024	0.00
33	E_g	939	898	0.00
33	E_g	939	898	0.00
34	E_g	467	447	0.00
34	E_g	467	447	0.00
35	E_g	434	415	0.00
35	E_g	434	415	0.00
36	E_g	227	217	0.00
36	E_g	227	217	0.00
37	E_u	3158	3020	112.05
37	E_u	3158	3020	112.29
38	E_u	3137	3000	1.51
38	E_u	3137	3000	1.48
39	E_u	3067	2934	55.51
39	E_u	3067	2934	55.65
40	E_u	1523	1457	14.94
40	E_u	1523	1457	14.95
41	E_u	1489	1424	1.14
41	E_u	1489	1424	1.13
42	E_u	1412	1351	16.28
42	E_u	1412	1351	16.27
43	E_u	1216	1163	4.86
43	E_u	1216	1163	4.86
44	E_u	1024	980	0.70
44	E_u	1024	980	0.70
45	E_u	950	908	1.22
45	E_u	950	908	1.21
46	E_u	399	382	0.05
46	E_u	399	382	0.05
47	E_u	329	315	0.03
47	E_u	329	315	0.03
48	E_u	245	234	0.04
48	E_u	245	234	0.05

Unscaled Zero Point Vibrational Energy (zpe) 54049.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 51703.5 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 B1B95/6-31+G**

A	B	C
0.07812	0.05549	0.05549

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

Geometric Data calculated at B1B95/6-31+G**

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	1.427	1.351
C4	-1.236	-0.714	1.351
C5	1.236	-0.714	1.351
C6	0.000	-1.427	-1.351
C7	-1.236	0.714	-1.351
C8	1.236	0.714	-1.351
H9	0.000	1.387	2.444
H10	-0.885	1.992	1.051
H11	0.885	1.992	1.051
H12	-1.202	-0.694	2.444
H13	-1.283	-1.762	1.051
H14	-2.168	-0.230	1.051
H15	1.202	-0.694	2.444
H16	2.168	-0.230	1.051
H17	1.283	-1.762	1.051
H18	0.000	-1.387	-2.444
H19	-0.885	-1.992	-1.051
H20	0.885	-1.992	-1.051
H21	-1.202	0.694	-2.444
H22	-1.283	1.762	-1.051
H23	-2.168	0.230	-1.051
H24	1.202	0.694	-2.444
H25	2.168	0.230	-1.051
H26	1.283	1.762	-1.051

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		1.5756	1.5347	1.5347	1.5347	2.5718	2.5718	2.5718	2.1609	2.1954	2.1954	2.1609	2.1954	2.1954	2.1609	2.1954	2.1954	3.5174	2.8514	2.8514	3.5174	2.8514	2.8514	3.5174	2.8514	2.8514
C2	1.5756		2.5718	2.5718	2.5718	1.5347	1.5347	1.5347	3.5174	2.8514	2.8514	3.5174	2.8514	2.8514	3.5174	2.8514	2.8514	2.1609	2.1954	2.1954	2.1609	2.1954	2.1954	2.1609	2.1954	2.1954
C3	1.5347	2.5718		2.4723	2.4723	3.9314	3.0567	3.0567	1.0937	1.0919	1.0919	2.6716	3.4511	2.7448	2.6716	2.7448	3.4511	4.7257	4.2714	4.2714	4.0486	2.7436	3.4501	4.0486	3.4501	2.7436
C4	1.5347	2.5718	2.4723		2.4723	3.0567	3.0567	3.9314	2.6716	2.7448	3.4511	1.0937	1.0919	1.0919	2.6716	3.4511	2.7448	4.0486	2.7436	3.4501	4.0486	3.4501	2.7436	4.7257	4.2714	4.2714
C5	1.5347	2.5718	2.4723	2.4723		3.0567	3.9314	3.0567	2.6716	3.4511	2.7448	2.6716	2.7448	3.4511	1.0937	1.0919	1.0919	4.0486	3.4501	2.7436	4.7257	4.2714	4.2714	4.0486	2.7436	3.4501
C6	2.5718	1.5347	3.9314	3.0567	3.0567		2.4723	2.4723	4.7257	4.2714	4.2714	4.0486	2.7436	3.4501	4.0486	3.4501	2.7436	1.0937	1.0919	1.0919	2.6716	3.4511	2.7448	2.6716	2.7448	3.4511
C7	2.5718	1.5347	3.0567	3.0567	3.9314	2.4723		2.4723	4.0486	2.7436	3.4501	4.0486	3.4501	2.7436	4.7257	4.2714	4.2714	2.6716	2.7448	3.4511	1.0937	1.0919	1.0919	2.6716	3.4511	2.7448
C8	2.5718	1.5347	3.0567	3.9314	3.0567	2.4723	2.4723		4.0486	3.4501	2.7436	4.7257	4.2714	4.2714	4.0486	2.7436	3.4501	2.6716	3.4511	2.7448	2.6716	2.7448	3.4511	1.0937	1.0919	1.0919
H9	2.1609	3.5174	1.0937	2.6716	2.6716	4.7257	4.0486	4.0486		1.7582	1.7582	2.4031	3.6754	3.0423	2.4031	3.0423	3.6754	5.6214	4.9415	4.9415	5.0819	3.7418	4.2725	5.0819	4.2725	3.7418
H10	2.1954	2.8514	1.0919	2.7448	3.4511	4.2714	2.7436	3.4501	1.7582		1.7700	3.0423	3.7753	2.5651	3.6754	3.7753	4.3351	4.9415	4.5040	4.8393	3.7418	2.1508	3.0276	4.2725	4.1035	3.0276
H11	2.1954	2.8514	1.0919	3.4511	2.7448	4.2714	3.4501	2.7436	1.7582	1.7700		3.6754	4.3351	3.7753	3.0423	2.5651	3.7753	4.9415	4.8393	4.5040	4.2725	3.0276	4.1035	3.7418	3.0276	2.1508
H12	2.1609	3.5174	2.6716	1.0937	2.6716	4.0486	4.0486	4.7257	2.4031	3.0423	3.6754		1.7582	1.7582	2.4031	3.6754	3.0423	5.0819	3.7418	4.2725	5.0819	4.2725	3.7418	5.6214	4.9415	4.9415
H13	2.1954	2.8514	3.4511	1.0919	2.7448	2.7436	3.4501	4.2714	3.6754	3.7753	4.3351	1.7582		1.7700	3.0423	3.7753	2.5651	3.7418	2.1508	3.0276	4.2725	4.1035	3.0276	4.9415	4.5040	4.8393
H14	2.1954	2.8514	2.7448	1.0919	3.4511	3.4501	2.7436	4.2714	3.0423	2.5651	3.7753	1.7582	1.7700		3.6754	4.3351	3.7753	4.2725	3.0276	4.1035	3.7418	3.0276	2.1508	4.9415	4.8393	4.5040
H15	2.1609	3.5174	2.6716	2.6716	1.0937	4.0486	4.7257	4.0486	2.4031	3.6754	3.0423	2.4031	3.0423	3.6754		1.7582	1.7582	5.0819	4.2725	3.7418	5.6214	4.9415	4.9415	5.0819	3.7418	4.2725
H16	2.1954	2.8514	2.7448	3.4511	1.0919	3.4501	4.2714	2.7436	3.0423	3.7753	2.5651	3.6754	3.7753	4.3351	1.7582		1.7700	4.2725	4.1035	3.0276	4.9415	4.5040	4.8393	3.7418	2.1508	3.0276
H17	2.1954	2.8514	3.4511	2.7448	1.0919	2.7436	4.2714	3.4501	3.6754	4.3351	3.7753	3.0423	2.5651	3.7753	1.7582	1.7700		3.7418	3.0276	2.1508	4.9415	4.8393	4.5040	4.2725	3.0276	4.1035
H18	3.5174	2.1609	4.7257	4.0486	4.0486	1.0937	2.6716	2.6716	5.6214	4.9415	4.9415	5.0819	3.7418	4.2725	5.0819	4.2725	3.7418		1.7582	1.7582	2.4031	3.6754	3.0423	2.4031	3.0423	3.6754
H19	2.8514	2.1954	4.2714	2.7436	3.4501	1.0919	2.7448	3.4511	4.9415	4.5040	4.8393	3.7418	2.1508	3.0276	4.2725	4.1035	3.0276	1.7582		1.7700	3.0423	3.7753	2.5651	3.6754	3.7753	4.3351
H20	2.8514	2.1954	4.2714	3.4501	2.7436	1.0919	3.4511	2.7448	4.9415	4.8393	4.5040	4.2725	3.0276	4.1035	3.7418	3.0276	2.1508	1.7582	1.7700		3.6754	4.3351	3.7753	3.0423	2.5651	3.7753
H21	3.5174	2.1609	4.0486	4.0486	4.7257	2.6716	1.0937	2.6716	5.0819	3.7418	4.2725	5.0819	4.2725	3.7418	5.6214	4.9415	4.9415	2.4031	3.0423	3.6754		1.7582	1.7582	2.4031	3.6754	3.0423
H22	2.8514	2.1954	2.7436	3.4501	4.2714	3.4511	1.0919	2.7448	3.7418	2.1508	3.0276	4.2725	4.1035	3.0276	4.9415	4.5040	4.8393	3.6754	3.7753	4.3351	1.7582		1.7700	3.0423	3.7753	2.5651
H23	2.8514	2.1954	3.4501	2.7436	4.2714	2.7448	1.0919	3.4511	4.2725	3.0276	4.1035	3.7418	3.0276	2.1508	4.9415	4.8393	4.5040	3.0423	2.5651	3.7753	1.7582	1.7700		3.6754	4.3351	3.7753
H24	3.5174	2.1609	4.0486	4.7257	4.0486	2.6716	2.6716	1.0937	5.0819	4.2725	3.7418	5.6214	4.9415	4.9415	5.0819	3.7418	4.2725	2.4031	3.6754	3.0423	2.4031	3.0423	3.6754		1.7582	1.7582
H25	2.8514	2.1954	3.4501	4.2714	2.7436	2.7448	3.4511	1.0919	4.2725	4.1035	3.0276	4.9415	4.5040	4.8393	3.7418	2.1508	3.0276	3.0423	3.7753	2.5651	3.6754	3.7753	4.3351	1.7582		1.7700
H26	2.8514	2.1954	2.7436	4.2714	3.4501	3.4511	2.7448	1.0919	3.7418	3.0276	2.1508	4.9415	4.8393	4.5040	4.2725	3.0276	4.1035	3.6754	4.3351	3.7753	3.0423	2.5651	3.7753	1.7582	1.7700

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.549	C1	C2	C7	111.549
C1	C2	C8	111.549	C1	C3	H9	109.453
C1	C3	H10	112.311	C1	C3	H11	112.311
C1	C4	H12	109.453	C1	C4	H13	112.311
C1	C4	H14	112.311	C1	C5	H15	109.453
C1	C5	H16	112.311	C1	C5	H17	112.311
C2	C1	C3	111.549	C2	C1	C4	111.549
C2	C1	C5	111.549	C2	C6	H18	109.453
C2	C6	H19	112.311	C2	C6	H20	112.311
C2	C7	H21	109.453	C2	C7	H22	112.311
C2	C7	H23	112.311	C2	C8	H24	109.453
C2	C8	H25	112.311	C2	C8	H26	112.311
C3	C1	C4	107.316	C3	C1	C5	107.316
C4	C1	C5	107.316	C6	C2	C7	107.316
C6	C2	C8	107.316	C7	C2	C8	107.316
H9	C3	H10	107.111	H9	C3	H11	107.111
H10	C3	H11	108.283	H12	C4	H13	107.111
H12	C4	H14	107.111	H13	C4	H14	108.283
H15	C5	H16	107.111	H15	C5	H17	107.111
H16	C5	H17	108.283	H18	C6	H19	107.111
H18	C6	H20	107.111	H19	C6	H20	108.283
H21	C7	H22	107.111	H21	C7	H23	107.111
H22	C7	H23	108.283	H24	C8	H25	107.111
H24	C8	H26	107.111	H25	C8	H26	108.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.177
3	C	-0.415
4	C	-0.415
5	C	-0.415
6	C	-0.415
7	C	-0.415
8	C	-0.415
9	H	0.157
10	H	0.159
11	H	0.159
12	H	0.157
13	H	0.159
14	H	0.159
15	H	0.157
16	H	0.159
17	H	0.159
18	H	0.157
19	H	0.159
20	H	0.159
21	H	0.157
22	H	0.159
23	H	0.159
24	H	0.157
25	H	0.159
26	H	0.159

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	-55.956	0.000	0.000
y	0.000	-55.956	0.000
z	0.000	0.000	-55.624

Traceless
	x	y	z
x	-0.166	0.000	0.000
y	0.000	-0.166	0.000
z	0.000	0.000	0.332

Polar
3z²-r²	0.663
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	13.633	0.000	0.000
y	0.000	13.632	-0.004
z	0.000	-0.004	14.682

<r²> (average value of r²) Å²

<r²>	299.088
(<r²>)^1/2	17.294

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

using model chemistry: B1B95/6-31+G**

States and conformations

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

using model chemistry: B1B95/6-31+G**

States and conformations

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