CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-313.324798
Energy at 298.15K
HF Energy	-313.324798
Nuclear repulsion energy	435.257338

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3286	2957	0.00
2	A_1g	3218	2896	0.00
3	A_1g	1671	1504	0.00
4	A_1g	1593	1434	0.00
5	A_1g	1419	1277	0.00
6	A_1g	964	868	0.00
7	A_1g	677	609	0.00
8	A_1g	406	365	0.00
9	A_1u	3302	2972	0.00
10	A_1u	1656	1490	0.00
11	A_1u	1066	960	0.00
12	A_1u	290	261	0.00
13	A_1u	83i	74i	0.00
14	A_2g	3280	2952	0.00
15	A_2g	1630	1467	0.00
16	A_2g	1052	947	0.00
17	A_2g	169	152	0.00
18	A_2u	3278	2950	278.95
19	A_2u	3204	2883	95.28
20	A_2u	1673	1506	40.61
21	A_2u	1576	1418	30.74
22	A_2u	1335	1202	34.73
23	A_2u	847	762	2.02
24	A_2u	528	475	0.08
25	E_g	3305	2974	0.00
25	E_g	3305	2974	0.00
26	E_g	3264	2937	0.00
26	E_g	3264	2937	0.00
27	E_g	3197	2877	0.00
27	E_g	3197	2877	0.00
28	E_g	1675	1507	0.00
28	E_g	1675	1507	0.00
29	E_g	1644	1480	0.00
29	E_g	1644	1480	0.00
30	E_g	1552	1397	0.00
30	E_g	1552	1397	0.00
31	E_g	1391	1252	0.00
31	E_g	1391	1252	0.00
32	E_g	1174	1056	0.00
32	E_g	1174	1056	0.00
33	E_g	1013	911	0.00
33	E_g	1013	911	0.00
34	E_g	510	459	0.00
34	E_g	510	459	0.00
35	E_g	411	370	0.00
35	E_g	411	370	0.00
36	E_g	260	234	0.00
36	E_g	260	234	0.00
37	E_u	3298	2968	207.98
37	E_u	3298	2968	207.98
38	E_u	3269	2942	2.09
38	E_u	3269	2942	2.09
39	E_u	3201	2880	77.49
39	E_u	3201	2880	77.49
40	E_u	1660	1494	17.00
40	E_u	1660	1494	17.00
41	E_u	1641	1477	2.27
41	E_u	1641	1477	2.27
42	E_u	1561	1405	20.98
42	E_u	1561	1405	20.98
43	E_u	1323	1191	8.86
43	E_u	1323	1191	8.86
44	E_u	1124	1011	0.78
44	E_u	1124	1011	0.78
45	E_u	1014	913	1.05
45	E_u	1014	913	1.05
46	E_u	420	378	0.23
46	E_u	420	378	0.23
47	E_u	318	286	0.02
47	E_u	318	286	0.02
48	E_u	271	243	0.01
48	E_u	271	243	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57513.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 51756.0 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 HF/LANL2DZ

A	B	C
0.07691	0.05444	0.05444

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

Geometric Data calculated at HF/LANL2DZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
C3	0.000	1.441	1.368
C4	-1.248	-0.721	1.368
C5	1.248	-0.721	1.368
C6	0.000	-1.441	-1.368
C7	-1.248	0.721	-1.368
C8	1.248	0.721	-1.368
H9	0.000	1.399	2.453
H10	-0.877	2.001	1.068
H11	0.877	2.001	1.068
H12	-1.212	-0.700	2.453
H13	-1.294	-1.760	1.068
H14	-2.172	-0.241	1.068
H15	1.212	-0.700	2.453
H16	2.172	-0.241	1.068
H17	1.294	-1.760	1.068
H18	0.000	-1.399	-2.453
H19	-0.877	-2.001	-1.068
H20	0.877	-2.001	-1.068
H21	-1.212	0.700	-2.453
H22	-1.294	1.760	-1.068
H23	-2.172	0.241	-1.068
H24	1.212	0.700	-2.453
H25	2.172	0.241	-1.068
H26	1.294	1.760	-1.068

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		1.5896	1.5512	1.5512	1.5512	2.5991	2.5991	2.5991	2.1694	2.2019	2.2019	2.1694	2.2019	2.2019	2.1694	2.2019	2.2019	3.5361	2.8712	2.8712	3.5361	2.8712	2.8712	3.5361	2.8712	2.8712
C2	1.5896		2.5991	2.5991	2.5991	1.5512	1.5512	1.5512	3.5361	2.8712	2.8712	3.5361	2.8712	2.8712	3.5361	2.8712	2.8712	2.1694	2.2019	2.2019	2.1694	2.2019	2.2019	2.1694	2.2019	2.2019
C3	1.5512	2.5991		2.4967	2.4967	3.9744	3.0923	3.0923	1.0856	1.0831	1.0831	2.6887	3.4665	2.7632	2.6887	2.7632	3.4665	4.7609	4.3074	4.3074	4.0762	2.7767	3.4773	4.0762	3.4773	2.7767
C4	1.5512	2.5991	2.4967		2.4967	3.0923	3.0923	3.9744	2.6887	2.7632	3.4665	1.0856	1.0831	1.0831	2.6887	3.4665	2.7632	4.0762	2.7767	3.4773	4.0762	3.4773	2.7767	4.7609	4.3074	4.3074
C5	1.5512	2.5991	2.4967	2.4967		3.0923	3.9744	3.0923	2.6887	3.4665	2.7632	2.6887	2.7632	3.4665	1.0856	1.0831	1.0831	4.0762	3.4773	2.7767	4.7609	4.3074	4.3074	4.0762	2.7767	3.4773
C6	2.5991	1.5512	3.9744	3.0923	3.0923		2.4967	2.4967	4.7609	4.3074	4.3074	4.0762	2.7767	3.4773	4.0762	3.4773	2.7767	1.0856	1.0831	1.0831	2.6887	3.4665	2.7632	2.6887	2.7632	3.4665
C7	2.5991	1.5512	3.0923	3.0923	3.9744	2.4967		2.4967	4.0762	2.7767	3.4773	4.0762	3.4773	2.7767	4.7609	4.3074	4.3074	2.6887	2.7632	3.4665	1.0856	1.0831	1.0831	2.6887	3.4665	2.7632
C8	2.5991	1.5512	3.0923	3.9744	3.0923	2.4967	2.4967		4.0762	3.4773	2.7767	4.7609	4.3074	4.3074	4.0762	2.7767	3.4773	2.6887	3.4665	2.7632	2.6887	2.7632	3.4665	1.0856	1.0831	1.0831
H9	2.1694	3.5361	1.0856	2.6887	2.6887	4.7609	4.0762	4.0762		1.7463	1.7463	2.4235	3.6845	3.0533	2.4235	3.0533	3.6845	5.6474	4.9725	4.9725	5.1009	3.7683	4.2957	5.1009	4.2957	3.7683
H10	2.2019	2.8712	1.0831	2.7632	3.4665	4.3074	2.7767	3.4773	1.7463		1.7549	3.0533	3.7844	2.5883	3.6845	3.7844	4.3433	4.9725	4.5363	4.8639	3.7683	2.1894	3.0555	4.2957	4.1180	3.0555
H11	2.2019	2.8712	1.0831	3.4665	2.7632	4.3074	3.4773	2.7767	1.7463	1.7549		3.6845	4.3433	3.7844	3.0533	2.5883	3.7844	4.9725	4.8639	4.5363	4.2957	3.0555	4.1180	3.7683	3.0555	2.1894
H12	2.1694	3.5361	2.6887	1.0856	2.6887	4.0762	4.0762	4.7609	2.4235	3.0533	3.6845		1.7463	1.7463	2.4235	3.6845	3.0533	5.1009	3.7683	4.2957	5.1009	4.2957	3.7683	5.6474	4.9725	4.9725
H13	2.2019	2.8712	3.4665	1.0831	2.7632	2.7767	3.4773	4.3074	3.6845	3.7844	4.3433	1.7463		1.7549	3.0533	3.7844	2.5883	3.7683	2.1894	3.0555	4.2957	4.1180	3.0555	4.9725	4.5363	4.8639
H14	2.2019	2.8712	2.7632	1.0831	3.4665	3.4773	2.7767	4.3074	3.0533	2.5883	3.7844	1.7463	1.7549		3.6845	4.3433	3.7844	4.2957	3.0555	4.1180	3.7683	3.0555	2.1894	4.9725	4.8639	4.5363
H15	2.1694	3.5361	2.6887	2.6887	1.0856	4.0762	4.7609	4.0762	2.4235	3.6845	3.0533	2.4235	3.0533	3.6845		1.7463	1.7463	5.1009	4.2957	3.7683	5.6474	4.9725	4.9725	5.1009	3.7683	4.2957
H16	2.2019	2.8712	2.7632	3.4665	1.0831	3.4773	4.3074	2.7767	3.0533	3.7844	2.5883	3.6845	3.7844	4.3433	1.7463		1.7549	4.2957	4.1180	3.0555	4.9725	4.5363	4.8639	3.7683	2.1894	3.0555
H17	2.2019	2.8712	3.4665	2.7632	1.0831	2.7767	4.3074	3.4773	3.6845	4.3433	3.7844	3.0533	2.5883	3.7844	1.7463	1.7549		3.7683	3.0555	2.1894	4.9725	4.8639	4.5363	4.2957	3.0555	4.1180
H18	3.5361	2.1694	4.7609	4.0762	4.0762	1.0856	2.6887	2.6887	5.6474	4.9725	4.9725	5.1009	3.7683	4.2957	5.1009	4.2957	3.7683		1.7463	1.7463	2.4235	3.6845	3.0533	2.4235	3.0533	3.6845
H19	2.8712	2.2019	4.3074	2.7767	3.4773	1.0831	2.7632	3.4665	4.9725	4.5363	4.8639	3.7683	2.1894	3.0555	4.2957	4.1180	3.0555	1.7463		1.7549	3.0533	3.7844	2.5883	3.6845	3.7844	4.3433
H20	2.8712	2.2019	4.3074	3.4773	2.7767	1.0831	3.4665	2.7632	4.9725	4.8639	4.5363	4.2957	3.0555	4.1180	3.7683	3.0555	2.1894	1.7463	1.7549		3.6845	4.3433	3.7844	3.0533	2.5883	3.7844
H21	3.5361	2.1694	4.0762	4.0762	4.7609	2.6887	1.0856	2.6887	5.1009	3.7683	4.2957	5.1009	4.2957	3.7683	5.6474	4.9725	4.9725	2.4235	3.0533	3.6845		1.7463	1.7463	2.4235	3.6845	3.0533
H22	2.8712	2.2019	2.7767	3.4773	4.3074	3.4665	1.0831	2.7632	3.7683	2.1894	3.0555	4.2957	4.1180	3.0555	4.9725	4.5363	4.8639	3.6845	3.7844	4.3433	1.7463		1.7549	3.0533	3.7844	2.5883
H23	2.8712	2.2019	3.4773	2.7767	4.3074	2.7632	1.0831	3.4665	4.2957	3.0555	4.1180	3.7683	3.0555	2.1894	4.9725	4.8639	4.5363	3.0533	2.5883	3.7844	1.7463	1.7549		3.6845	4.3433	3.7844
H24	3.5361	2.1694	4.0762	4.7609	4.0762	2.6887	2.6887	1.0856	5.1009	4.2957	3.7683	5.6474	4.9725	4.9725	5.1009	3.7683	4.2957	2.4235	3.6845	3.0533	2.4235	3.0533	3.6845		1.7463	1.7463
H25	2.8712	2.2019	3.4773	4.3074	2.7767	2.7632	3.4665	1.0831	4.2957	4.1180	3.0555	4.9725	4.5363	4.8639	3.7683	2.1894	3.0555	3.0533	3.7844	2.5883	3.6845	3.7844	4.3433	1.7463		1.7549
H26	2.8712	2.2019	2.7767	4.3074	3.4773	3.4665	2.7632	1.0831	3.7683	3.0555	2.1894	4.9725	4.8639	4.5363	4.2957	3.0555	4.1180	3.6845	4.3433	3.7844	3.0533	2.5883	3.7844	1.7463	1.7549

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.682	C1	C2	C7	111.682
C1	C2	C8	111.682	C1	C3	H9	109.453
C1	C3	H10	112.194	C1	C3	H11	112.194
C1	C4	H12	109.453	C1	C4	H13	112.194
C1	C4	H14	112.194	C1	C5	H15	109.453
C1	C5	H16	112.194	C1	C5	H17	112.194
C2	C1	C3	111.682	C2	C1	C4	111.682
C2	C1	C5	111.682	C2	C6	H18	109.453
C2	C6	H19	112.194	C2	C6	H20	112.194
C2	C7	H21	109.453	C2	C7	H22	112.194
C2	C7	H23	112.194	C2	C8	H24	109.453
C2	C8	H25	112.194	C2	C8	H26	112.194
C3	C1	C4	107.173	C3	C1	C5	107.173
C4	C1	C5	107.173	C6	C2	C7	107.173
C6	C2	C8	107.173	C7	C2	C8	107.173
H9	C3	H10	107.269	H9	C3	H11	107.269
H10	C3	H11	108.226	H12	C4	H13	107.269
H12	C4	H14	107.269	H13	C4	H14	108.226
H15	C5	H16	107.269	H15	C5	H17	107.269
H16	C5	H17	108.226	H18	C6	H19	107.269
H18	C6	H20	107.269	H19	C6	H20	108.226
H21	C7	H22	107.269	H21	C7	H23	107.269
H22	C7	H23	108.226	H24	C8	H25	107.269
H24	C8	H26	107.269	H25	C8	H26	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.261
2	C	0.261
3	C	-0.612
4	C	-0.612
5	C	-0.612
6	C	-0.612
7	C	-0.612
8	C	-0.612
9	H	0.170
10	H	0.178
11	H	0.178
12	H	0.170
13	H	0.178
14	H	0.178
15	H	0.170
16	H	0.178
17	H	0.178
18	H	0.170
19	H	0.178
20	H	0.178
21	H	0.170
22	H	0.178
23	H	0.178
24	H	0.170
25	H	0.178
26	H	0.178

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	-56.386	0.000	0.000
y	0.000	-56.386	0.000
z	0.000	0.000	-55.936

Traceless
	x	y	z
x	-0.225	0.000	0.000
y	0.000	-0.225	0.000
z	0.000	0.000	0.451

Polar
3z²-r²	0.901
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	11.599	0.000	0.000
y	0.000	11.599	0.000
z	0.000	0.000	12.437

<r²> (average value of r²) Å²

<r²>	303.680
(<r²>)^1/2	17.426

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

using model chemistry: HF/LANL2DZ

States and conformations

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

using model chemistry: HF/LANL2DZ

States and conformations

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