CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-315.600390
Energy at 298.15K
HF Energy	-315.600390
Nuclear repulsion energy	436.136587

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3124	3015	0.00
2	A_1g	3055	2948	0.00
3	A_1g	1490	1438	0.00
4	A_1g	1412	1363	0.00
5	A_1g	1267	1222	0.00
6	A_1g	885	854	0.00
7	A_1g	646	623	0.00
8	A_1g	379	365	0.00
9	A_1u	3141	3032	0.00
10	A_1u	1466	1415	0.00
11	A_1u	936	903	0.00
12	A_1u	266	257	0.00
13	A_1u	86i	83i	0.00
14	A_2g	3132	3022	0.00
15	A_2g	1433	1383	0.00
16	A_2g	927	895	0.00
17	A_2g	147	142	0.00
18	A_2u	3123	3013	133.22
19	A_2u	3047	2941	49.91
20	A_2u	1489	1437	24.01
21	A_2u	1391	1342	27.07
22	A_2u	1192	1150	29.33
23	A_2u	810	782	4.00
24	A_2u	475	459	0.05
25	E_g	3142	3032	0.00
25	E_g	3142	3032	0.00
26	E_g	3115	3006	0.00
26	E_g	3115	3006	0.00
27	E_g	3043	2936	0.00
27	E_g	3043	2936	0.00
28	E_g	1488	1436	0.00
28	E_g	1488	1436	0.00
29	E_g	1454	1403	0.00
29	E_g	1454	1403	0.00
30	E_g	1369	1321	0.00
30	E_g	1369	1321	0.00
31	E_g	1265	1221	0.00
31	E_g	1265	1221	0.00
32	E_g	1042	1005	0.00
32	E_g	1042	1005	0.00
33	E_g	925	893	0.00
33	E_g	925	893	0.00
34	E_g	465	448	0.00
34	E_g	465	448	0.00
35	E_g	378	365	0.00
35	E_g	378	365	0.00
36	E_g	231	222	0.00
36	E_g	231	222	0.00
37	E_u	3139	3029	90.62
37	E_u	3139	3029	90.63
38	E_u	3118	3009	4.59
38	E_u	3118	3009	4.59
39	E_u	3044	2938	49.58
39	E_u	3044	2938	49.59
40	E_u	1470	1418	9.84
40	E_u	1470	1418	9.84
41	E_u	1450	1399	0.65
41	E_u	1450	1399	0.65
42	E_u	1376	1328	11.94
42	E_u	1376	1328	11.94
43	E_u	1202	1160	5.72
43	E_u	1202	1160	5.72
44	E_u	994	960	0.13
44	E_u	994	960	0.13
45	E_u	936	903	1.80
45	E_u	936	903	1.81
46	E_u	379	366	0.06
46	E_u	379	366	0.06
47	E_u	300	289	0.00
47	E_u	300	289	0.00
48	E_u	240	232	0.01
48	E_u	240	232	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53137.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 51277.5 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 B3PW91/cc-pVDZ

A	B	C
0.07741	0.05504	0.05504

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
C3	0.000	1.433	1.356
C4	-1.241	-0.716	1.356
C5	1.241	-0.716	1.356
C6	0.000	-1.433	-1.356
C7	-1.241	0.716	-1.356
C8	1.241	0.716	-1.356
H9	0.000	1.399	2.458
H10	-0.890	2.003	1.051
H11	0.890	2.003	1.051
H12	-1.212	-0.700	2.458
H13	-1.289	-1.772	1.051
H14	-2.180	-0.231	1.051
H15	1.212	-0.700	2.458
H16	2.180	-0.231	1.051
H17	1.289	-1.772	1.051
H18	0.000	-1.399	-2.458
H19	-0.890	-2.003	-1.051
H20	0.890	-2.003	-1.051
H21	-1.212	0.700	-2.458
H22	-1.289	1.772	-1.051
H23	-2.180	0.231	-1.051
H24	1.212	0.700	-2.458
H25	2.180	0.231	-1.051
H26	1.289	1.772	-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		1.5860	1.5396	1.5396	1.5396	2.5831	2.5831	2.5831	2.1748	2.2070	2.2070	2.1748	2.2070	2.2070	2.1748	2.2070	2.2070	3.5393	2.8644	2.8644	3.5393	2.8644	2.8644	3.5393	2.8644	2.8644
C2	1.5860		2.5831	2.5831	2.5831	1.5396	1.5396	1.5396	3.5393	2.8644	2.8644	3.5393	2.8644	2.8644	3.5393	2.8644	2.8644	2.1748	2.2070	2.2070	2.1748	2.2070	2.2070	2.1748	2.2070	2.2070
C3	1.5396	2.5831		2.4817	2.4817	3.9459	3.0677	3.0677	1.1021	1.1003	1.1003	2.6888	3.4684	2.7588	2.6888	2.7588	3.4684	4.7507	4.2886	4.2886	4.0687	2.7519	3.4629	4.0687	3.4629	2.7519
C4	1.5396	2.5831	2.4817		2.4817	3.0677	3.0677	3.9459	2.6888	2.7588	3.4684	1.1021	1.1003	1.1003	2.6888	3.4684	2.7588	4.0687	2.7519	3.4629	4.0687	3.4629	2.7519	4.7507	4.2886	4.2886
C5	1.5396	2.5831	2.4817	2.4817		3.0677	3.9459	3.0677	2.6888	3.4684	2.7588	2.6888	2.7588	3.4684	1.1021	1.1003	1.1003	4.0687	3.4629	2.7519	4.7507	4.2886	4.2886	4.0687	2.7519	3.4629
C6	2.5831	1.5396	3.9459	3.0677	3.0677		2.4817	2.4817	4.7507	4.2886	4.2886	4.0687	2.7519	3.4629	4.0687	3.4629	2.7519	1.1021	1.1003	1.1003	2.6888	3.4684	2.7588	2.6888	2.7588	3.4684
C7	2.5831	1.5396	3.0677	3.0677	3.9459	2.4817		2.4817	4.0687	2.7519	3.4629	4.0687	3.4629	2.7519	4.7507	4.2886	4.2886	2.6888	2.7588	3.4684	1.1021	1.1003	1.1003	2.6888	3.4684	2.7588
C8	2.5831	1.5396	3.0677	3.9459	3.0677	2.4817	2.4817		4.0687	3.4629	2.7519	4.7507	4.2886	4.2886	4.0687	2.7519	3.4629	2.6888	3.4684	2.7588	2.6888	2.7588	3.4684	1.1021	1.1003	1.1003
H9	2.1748	3.5393	1.1021	2.6888	2.6888	4.7507	4.0687	4.0687		1.7710	1.7710	2.4236	3.7016	3.0638	2.4236	3.0638	3.7016	5.6566	4.9679	4.9679	5.1111	3.7569	4.2929	5.1111	4.2929	3.7569
H10	2.2070	2.8644	1.1003	2.7588	3.4684	4.2886	2.7519	3.4629	1.7710		1.7804	3.0638	3.7964	2.5790	3.7016	3.7964	4.3594	4.9679	4.5239	4.8616	3.7569	2.1519	3.0368	4.2929	4.1212	3.0368
H11	2.2070	2.8644	1.1003	3.4684	2.7588	4.2886	3.4629	2.7519	1.7710	1.7804		3.7016	4.3594	3.7964	3.0638	2.5790	3.7964	4.9679	4.8616	4.5239	4.2929	3.0368	4.1212	3.7569	3.0368	2.1519
H12	2.1748	3.5393	2.6888	1.1021	2.6888	4.0687	4.0687	4.7507	2.4236	3.0638	3.7016		1.7710	1.7710	2.4236	3.7016	3.0638	5.1111	3.7569	4.2929	5.1111	4.2929	3.7569	5.6566	4.9679	4.9679
H13	2.2070	2.8644	3.4684	1.1003	2.7588	2.7519	3.4629	4.2886	3.7016	3.7964	4.3594	1.7710		1.7804	3.0638	3.7964	2.5790	3.7569	2.1519	3.0368	4.2929	4.1212	3.0368	4.9679	4.5239	4.8616
H14	2.2070	2.8644	2.7588	1.1003	3.4684	3.4629	2.7519	4.2886	3.0638	2.5790	3.7964	1.7710	1.7804		3.7016	4.3594	3.7964	4.2929	3.0368	4.1212	3.7569	3.0368	2.1519	4.9679	4.8616	4.5239
H15	2.1748	3.5393	2.6888	2.6888	1.1021	4.0687	4.7507	4.0687	2.4236	3.7016	3.0638	2.4236	3.0638	3.7016		1.7710	1.7710	5.1111	4.2929	3.7569	5.6566	4.9679	4.9679	5.1111	3.7569	4.2929
H16	2.2070	2.8644	2.7588	3.4684	1.1003	3.4629	4.2886	2.7519	3.0638	3.7964	2.5790	3.7016	3.7964	4.3594	1.7710		1.7804	4.2929	4.1212	3.0368	4.9679	4.5239	4.8616	3.7569	2.1519	3.0368
H17	2.2070	2.8644	3.4684	2.7588	1.1003	2.7519	4.2886	3.4629	3.7016	4.3594	3.7964	3.0638	2.5790	3.7964	1.7710	1.7804		3.7569	3.0368	2.1519	4.9679	4.8616	4.5239	4.2929	3.0368	4.1212
H18	3.5393	2.1748	4.7507	4.0687	4.0687	1.1021	2.6888	2.6888	5.6566	4.9679	4.9679	5.1111	3.7569	4.2929	5.1111	4.2929	3.7569		1.7710	1.7710	2.4236	3.7016	3.0638	2.4236	3.0638	3.7016
H19	2.8644	2.2070	4.2886	2.7519	3.4629	1.1003	2.7588	3.4684	4.9679	4.5239	4.8616	3.7569	2.1519	3.0368	4.2929	4.1212	3.0368	1.7710		1.7804	3.0638	3.7964	2.5790	3.7016	3.7964	4.3594
H20	2.8644	2.2070	4.2886	3.4629	2.7519	1.1003	3.4684	2.7588	4.9679	4.8616	4.5239	4.2929	3.0368	4.1212	3.7569	3.0368	2.1519	1.7710	1.7804		3.7016	4.3594	3.7964	3.0638	2.5790	3.7964
H21	3.5393	2.1748	4.0687	4.0687	4.7507	2.6888	1.1021	2.6888	5.1111	3.7569	4.2929	5.1111	4.2929	3.7569	5.6566	4.9679	4.9679	2.4236	3.0638	3.7016		1.7710	1.7710	2.4236	3.7016	3.0638
H22	2.8644	2.2070	2.7519	3.4629	4.2886	3.4684	1.1003	2.7588	3.7569	2.1519	3.0368	4.2929	4.1212	3.0368	4.9679	4.5239	4.8616	3.7016	3.7964	4.3594	1.7710		1.7804	3.0638	3.7964	2.5790
H23	2.8644	2.2070	3.4629	2.7519	4.2886	2.7588	1.1003	3.4684	4.2929	3.0368	4.1212	3.7569	3.0368	2.1519	4.9679	4.8616	4.5239	3.0638	2.5790	3.7964	1.7710	1.7804		3.7016	4.3594	3.7964
H24	3.5393	2.1748	4.0687	4.7507	4.0687	2.6888	2.6888	1.1021	5.1111	4.2929	3.7569	5.6566	4.9679	4.9679	5.1111	3.7569	4.2929	2.4236	3.7016	3.0638	2.4236	3.0638	3.7016		1.7710	1.7710
H25	2.8644	2.2070	3.4629	4.2886	2.7519	2.7588	3.4684	1.1003	4.2929	4.1212	3.0368	4.9679	4.5239	4.8616	3.7569	2.1519	3.0368	3.0638	3.7964	2.5790	3.7016	3.7964	4.3594	1.7710		1.7804
H26	2.8644	2.2070	2.7519	4.2886	3.4629	3.4684	2.7588	1.1003	3.7569	3.0368	2.1519	4.9679	4.8616	4.5239	4.2929	3.0368	4.1212	3.7016	4.3594	3.7964	3.0638	2.5790	3.7964	1.7710	1.7804

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.461	C1	C2	C7	111.461
C1	C2	C8	111.461	C1	C3	H9	109.715
C1	C3	H10	112.376	C1	C3	H11	112.376
C1	C4	H12	109.715	C1	C4	H13	112.376
C1	C4	H14	112.376	C1	C5	H15	109.715
C1	C5	H16	112.376	C1	C5	H17	112.376
C2	C1	C3	111.461	C2	C1	C4	111.461
C2	C1	C5	111.461	C2	C6	H18	109.715
C2	C6	H19	112.376	C2	C6	H20	112.376
C2	C7	H21	109.715	C2	C7	H22	112.376
C2	C7	H23	112.376	C2	C8	H24	109.715
C2	C8	H25	112.376	C2	C8	H26	112.376
C3	C1	C4	107.411	C3	C1	C5	107.411
C4	C1	C5	107.411	C6	C2	C7	107.411
C6	C2	C8	107.411	C7	C2	C8	107.411
H9	C3	H10	107.046	H9	C3	H11	107.046
H10	C3	H11	108.004	H12	C4	H13	107.046
H12	C4	H14	107.046	H13	C4	H14	108.004
H15	C5	H16	107.046	H15	C5	H17	107.046
H16	C5	H17	108.004	H18	C6	H19	107.046
H18	C6	H20	107.046	H19	C6	H20	108.004
H21	C7	H22	107.046	H21	C7	H23	107.046
H22	C7	H23	108.004	H24	C8	H25	107.046
H24	C8	H26	107.046	H25	C8	H26	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.319
3	C	0.011
4	C	0.011
5	C	0.011
6	C	0.011
7	C	0.011
8	C	0.011
9	H	0.030
10	H	0.033
11	H	0.033
12	H	0.030
13	H	0.033
14	H	0.033
15	H	0.030
16	H	0.033
17	H	0.033
18	H	0.030
19	H	0.033
20	H	0.033
21	H	0.030
22	H	0.033
23	H	0.033
24	H	0.030
25	H	0.033
26	H	0.033

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	-55.183	0.000	0.000
y	0.000	-55.183	0.000
z	0.000	0.000	-54.851

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	0.664
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	13.037	0.000	0.000
y	0.000	13.037	0.000
z	0.000	0.000	14.168

<r²> (average value of r²) Å²

<r²>	300.975
(<r²>)^1/2	17.349

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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