CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-315.351444
Energy at 298.15K
HF Energy	-315.351444
Nuclear repulsion energy	437.588948

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3144	3000	0.00
2	A_1g	3074	2934	0.00
3	A_1g	1531	1461	0.00
4	A_1g	1447	1381	0.00
5	A_1g	1296	1237	0.00
6	A_1g	901	860	0.00
7	A_1g	655	625	0.00
8	A_1g	391	373	0.00
9	A_1u	3159	3015	0.00
10	A_1u	1511	1442	0.00
11	A_1u	956	912	0.00
12	A_1u	290	277	0.00
13	A_1u	89i	85i	0.00
14	A_2g	3149	3005	0.00
15	A_2g	1473	1406	0.00
16	A_2g	944	901	0.00
17	A_2g	152	145	0.00
18	A_2u	3142	2999	139.97
19	A_2u	3067	2927	44.55
20	A_2u	1530	1460	24.80
21	A_2u	1424	1358	30.57
22	A_2u	1214	1158	29.68
23	A_2u	816	778	4.66
24	A_2u	483	461	0.10
25	E_g	3160	3016	0.00
25	E_g	3160	3016	0.00
26	E_g	3135	2991	0.00
26	E_g	3135	2991	0.00
27	E_g	3062	2922	0.00
27	E_g	3062	2922	0.00
28	E_g	1534	1464	0.00
28	E_g	1534	1464	0.00
29	E_g	1494	1425	0.00
29	E_g	1494	1425	0.00
30	E_g	1400	1336	0.00
30	E_g	1400	1336	0.00
31	E_g	1285	1226	0.00
31	E_g	1285	1226	0.00
32	E_g	1063	1015	0.00
32	E_g	1063	1015	0.00
33	E_g	938	895	0.00
33	E_g	938	895	0.00
34	E_g	470	449	0.00
34	E_g	470	449	0.00
35	E_g	394	376	0.00
35	E_g	394	376	0.00
36	E_g	236	225	0.00
36	E_g	236	225	0.00
37	E_u	3157	3013	97.86
37	E_u	3157	3013	97.77
38	E_u	3137	2994	3.80
38	E_u	3137	2994	3.80
39	E_u	3064	2924	47.63
39	E_u	3064	2924	47.64
40	E_u	1513	1444	11.03
40	E_u	1513	1444	11.02
41	E_u	1490	1422	0.44
41	E_u	1490	1422	0.44
42	E_u	1409	1345	15.94
42	E_u	1409	1345	15.94
43	E_u	1222	1166	4.90
43	E_u	1222	1166	4.90
44	E_u	1015	968	0.08
44	E_u	1015	968	0.08
45	E_u	949	906	1.87
45	E_u	949	906	1.87
46	E_u	386	368	0.06
46	E_u	386	368	0.06
47	E_u	311	297	0.00
47	E_u	311	297	0.00
48	E_u	246	234	0.01
48	E_u	246	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53897.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 51434.7 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 HSEh1PBE/6-31G**

A	B	C
0.07783	0.05538	0.05538

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.430	1.352
C4	-1.238	-0.715	1.352
C5	1.238	-0.715	1.352
C6	0.000	-1.430	-1.352
C7	-1.238	0.715	-1.352
C8	1.238	0.715	-1.352
H9	0.000	1.394	2.447
H10	-0.886	1.995	1.048
H11	0.886	1.995	1.048
H12	-1.207	-0.697	2.447
H13	-1.285	-1.765	1.048
H14	-2.171	-0.231	1.048
H15	1.207	-0.697	2.447
H16	2.171	-0.231	1.048
H17	1.285	-1.765	1.048
H18	0.000	-1.394	-2.447
H19	-0.886	-1.995	-1.048
H20	0.886	-1.995	-1.048
H21	-1.207	0.697	-2.447
H22	-1.285	1.765	-1.048
H23	-2.171	0.231	-1.048
H24	1.207	0.697	-2.447
H25	2.171	0.231	-1.048
H26	1.285	1.765	-1.048

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		1.5791	1.5365	1.5365	1.5365	2.5751	2.5751	2.5751	2.1659	2.1983	2.1983	2.1659	2.1983	2.1983	2.1659	2.1983	2.1983	3.5242	2.8535	2.8535	3.5242	2.8535	2.8535	3.5242	2.8535	2.8535
C2	1.5791		2.5751	2.5751	2.5751	1.5365	1.5365	1.5365	3.5242	2.8535	2.8535	3.5242	2.8535	2.8535	3.5242	2.8535	2.8535	2.1659	2.1983	2.1983	2.1659	2.1983	2.1983	2.1659	2.1983	2.1983
C3	1.5365	2.5751		2.4766	2.4766	3.9358	3.0589	3.0589	1.0956	1.0939	1.0939	2.6798	3.4568	2.7500	2.6798	2.7500	3.4568	4.7338	4.2752	4.2752	4.0532	2.7430	3.4513	4.0532	3.4513	2.7430
C4	1.5365	2.5751	2.4766		2.4766	3.0589	3.0589	3.9358	2.6798	2.7500	3.4568	1.0956	1.0939	1.0939	2.6798	3.4568	2.7500	4.0532	2.7430	3.4513	4.0532	3.4513	2.7430	4.7338	4.2752	4.2752
C5	1.5365	2.5751	2.4766	2.4766		3.0589	3.9358	3.0589	2.6798	3.4568	2.7500	2.6798	2.7500	3.4568	1.0956	1.0939	1.0939	4.0532	3.4513	2.7430	4.7338	4.2752	4.2752	4.0532	2.7430	3.4513
C6	2.5751	1.5365	3.9358	3.0589	3.0589		2.4766	2.4766	4.7338	4.2752	4.2752	4.0532	2.7430	3.4513	4.0532	3.4513	2.7430	1.0956	1.0939	1.0939	2.6798	3.4568	2.7500	2.6798	2.7500	3.4568
C7	2.5751	1.5365	3.0589	3.0589	3.9358	2.4766		2.4766	4.0532	2.7430	3.4513	4.0532	3.4513	2.7430	4.7338	4.2752	4.2752	2.6798	2.7500	3.4568	1.0956	1.0939	1.0939	2.6798	3.4568	2.7500
C8	2.5751	1.5365	3.0589	3.9358	3.0589	2.4766	2.4766		4.0532	3.4513	2.7430	4.7338	4.2752	4.2752	4.0532	2.7430	3.4513	2.6798	3.4568	2.7500	2.6798	2.7500	3.4568	1.0956	1.0939	1.0939
H9	2.1659	3.5242	1.0956	2.6798	2.6798	4.7338	4.0532	4.0532		1.7615	1.7615	2.4150	3.6862	3.0513	2.4150	3.0513	3.6862	5.6328	4.9487	4.9487	5.0888	3.7423	4.2758	5.0888	4.2758	3.7423
H10	2.1983	2.8535	1.0939	2.7500	3.4568	4.2752	2.7430	3.4513	1.7615		1.7714	3.0513	3.7812	2.5703	3.6862	3.7812	4.3418	4.9487	4.5077	4.8433	3.7423	2.1462	3.0265	4.2758	4.1049	3.0265
H11	2.1983	2.8535	1.0939	3.4568	2.7500	4.2752	3.4513	2.7430	1.7615	1.7714		3.6862	4.3418	3.7812	3.0513	2.5703	3.7812	4.9487	4.8433	4.5077	4.2758	3.0265	4.1049	3.7423	3.0265	2.1462
H12	2.1659	3.5242	2.6798	1.0956	2.6798	4.0532	4.0532	4.7338	2.4150	3.0513	3.6862		1.7615	1.7615	2.4150	3.6862	3.0513	5.0888	3.7423	4.2758	5.0888	4.2758	3.7423	5.6328	4.9487	4.9487
H13	2.1983	2.8535	3.4568	1.0939	2.7500	2.7430	3.4513	4.2752	3.6862	3.7812	4.3418	1.7615		1.7714	3.0513	3.7812	2.5703	3.7423	2.1462	3.0265	4.2758	4.1049	3.0265	4.9487	4.5077	4.8433
H14	2.1983	2.8535	2.7500	1.0939	3.4568	3.4513	2.7430	4.2752	3.0513	2.5703	3.7812	1.7615	1.7714		3.6862	4.3418	3.7812	4.2758	3.0265	4.1049	3.7423	3.0265	2.1462	4.9487	4.8433	4.5077
H15	2.1659	3.5242	2.6798	2.6798	1.0956	4.0532	4.7338	4.0532	2.4150	3.6862	3.0513	2.4150	3.0513	3.6862		1.7615	1.7615	5.0888	4.2758	3.7423	5.6328	4.9487	4.9487	5.0888	3.7423	4.2758
H16	2.1983	2.8535	2.7500	3.4568	1.0939	3.4513	4.2752	2.7430	3.0513	3.7812	2.5703	3.6862	3.7812	4.3418	1.7615		1.7714	4.2758	4.1049	3.0265	4.9487	4.5077	4.8433	3.7423	2.1462	3.0265
H17	2.1983	2.8535	3.4568	2.7500	1.0939	2.7430	4.2752	3.4513	3.6862	4.3418	3.7812	3.0513	2.5703	3.7812	1.7615	1.7714		3.7423	3.0265	2.1462	4.9487	4.8433	4.5077	4.2758	3.0265	4.1049
H18	3.5242	2.1659	4.7338	4.0532	4.0532	1.0956	2.6798	2.6798	5.6328	4.9487	4.9487	5.0888	3.7423	4.2758	5.0888	4.2758	3.7423		1.7615	1.7615	2.4150	3.6862	3.0513	2.4150	3.0513	3.6862
H19	2.8535	2.1983	4.2752	2.7430	3.4513	1.0939	2.7500	3.4568	4.9487	4.5077	4.8433	3.7423	2.1462	3.0265	4.2758	4.1049	3.0265	1.7615		1.7714	3.0513	3.7812	2.5703	3.6862	3.7812	4.3418
H20	2.8535	2.1983	4.2752	3.4513	2.7430	1.0939	3.4568	2.7500	4.9487	4.8433	4.5077	4.2758	3.0265	4.1049	3.7423	3.0265	2.1462	1.7615	1.7714		3.6862	4.3418	3.7812	3.0513	2.5703	3.7812
H21	3.5242	2.1659	4.0532	4.0532	4.7338	2.6798	1.0956	2.6798	5.0888	3.7423	4.2758	5.0888	4.2758	3.7423	5.6328	4.9487	4.9487	2.4150	3.0513	3.6862		1.7615	1.7615	2.4150	3.6862	3.0513
H22	2.8535	2.1983	2.7430	3.4513	4.2752	3.4568	1.0939	2.7500	3.7423	2.1462	3.0265	4.2758	4.1049	3.0265	4.9487	4.5077	4.8433	3.6862	3.7812	4.3418	1.7615		1.7714	3.0513	3.7812	2.5703
H23	2.8535	2.1983	3.4513	2.7430	4.2752	2.7500	1.0939	3.4568	4.2758	3.0265	4.1049	3.7423	3.0265	2.1462	4.9487	4.8433	4.5077	3.0513	2.5703	3.7812	1.7615	1.7714		3.6862	4.3418	3.7812
H24	3.5242	2.1659	4.0532	4.7338	4.0532	2.6798	2.6798	1.0956	5.0888	4.2758	3.7423	5.6328	4.9487	4.9487	5.0888	3.7423	4.2758	2.4150	3.6862	3.0513	2.4150	3.0513	3.6862		1.7615	1.7615
H25	2.8535	2.1983	3.4513	4.2752	2.7430	2.7500	3.4568	1.0939	4.2758	4.1049	3.0265	4.9487	4.5077	4.8433	3.7423	2.1462	3.0265	3.0513	3.7812	2.5703	3.6862	3.7812	4.3418	1.7615		1.7714
H26	2.8535	2.1983	2.7430	4.2752	3.4513	3.4568	2.7500	1.0939	3.7423	3.0265	2.1462	4.9487	4.8433	4.5077	4.2758	3.0265	4.1049	3.6862	4.3418	3.7812	3.0513	2.5703	3.7812	1.7615	1.7714

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.474	C1	C2	C7	111.474
C1	C2	C8	111.474	C1	C3	H9	109.613
C1	C3	H10	112.290	C1	C3	H11	112.290
C1	C4	H12	109.613	C1	C4	H13	112.290
C1	C4	H14	112.290	C1	C5	H15	109.613
C1	C5	H16	112.290	C1	C5	H17	112.290
C2	C1	C3	111.474	C2	C1	C4	111.474
C2	C1	C5	111.474	C2	C6	H18	109.613
C2	C6	H19	112.290	C2	C6	H20	112.290
C2	C7	H21	109.613	C2	C7	H22	112.290
C2	C7	H23	112.290	C2	C8	H24	109.613
C2	C8	H25	112.290	C2	C8	H26	112.290
C3	C1	C4	107.396	C3	C1	C5	107.396
C4	C1	C5	107.396	C6	C2	C7	107.396
C6	C2	C8	107.396	C7	C2	C8	107.396
H9	C3	H10	107.131	H9	C3	H11	107.131
H10	C3	H11	108.125	H12	C4	H13	107.131
H12	C4	H14	107.131	H13	C4	H14	108.125
H15	C5	H16	107.131	H15	C5	H17	107.131
H16	C5	H17	108.125	H18	C6	H19	107.131
H18	C6	H20	107.131	H19	C6	H20	108.125
H21	C7	H22	107.131	H21	C7	H23	107.131
H22	C7	H23	108.125	H24	C8	H25	107.131
H24	C8	H26	107.131	H25	C8	H26	108.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	C	-0.368
4	C	-0.368
5	C	-0.368
6	C	-0.368
7	C	-0.368
8	C	-0.368
9	H	0.120
10	H	0.123
11	H	0.123
12	H	0.120
13	H	0.123
14	H	0.123
15	H	0.120
16	H	0.123
17	H	0.123
18	H	0.120
19	H	0.123
20	H	0.123
21	H	0.120
22	H	0.123
23	H	0.123
24	H	0.120
25	H	0.123
26	H	0.123

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	-54.857	0.000	0.000
y	0.000	-54.857	0.000
z	0.000	0.000	-54.488

Traceless
	x	y	z
x	-0.185	0.000	0.000
y	0.000	-0.185	0.000
z	0.000	0.000	0.369

Polar
3z²-r²	0.738
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	12.259	0.000	0.000
y	0.000	12.258	-0.000
z	0.000	-0.000	13.444

<r²> (average value of r²) Å²

<r²>	299.045
(<r²>)^1/2	17.293

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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