CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-315.657902
Energy at 298.15K
HF Energy	-315.657902
Nuclear repulsion energy	437.718452

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3139	2997	0.00
2	A_1g	3072	2932	0.00
3	A_1g	1522	1453	0.00
4	A_1g	1438	1373	0.00
5	A_1g	1291	1232	0.00
6	A_1g	899	858	0.00
7	A_1g	651	622	0.00
8	A_1g	385	367	0.00
9	A_1u	3156	3013	0.00
10	A_1u	1502	1434	0.00
11	A_1u	952	909	0.00
12	A_1u	280	267	0.00
13	A_1u	92i	87i	0.00
14	A_2g	3145	3003	0.00
15	A_2g	1463	1397	0.00
16	A_2g	940	898	0.00
17	A_2g	136	130	0.00
18	A_2u	3137	2995	129.50
19	A_2u	3064	2925	43.31
20	A_2u	1520	1452	22.89
21	A_2u	1414	1350	28.06
22	A_2u	1209	1154	28.40
23	A_2u	813	776	3.63
24	A_2u	477	455	0.05
25	E_g	3157	3014	0.00
25	E_g	3157	3014	0.00
26	E_g	3129	2988	0.00
26	E_g	3129	2988	0.00
27	E_g	3060	2921	0.00
27	E_g	3060	2921	0.00
28	E_g	1524	1455	0.00
28	E_g	1524	1455	0.00
29	E_g	1485	1417	0.00
29	E_g	1485	1417	0.00
30	E_g	1389	1326	0.00
30	E_g	1389	1326	0.00
31	E_g	1278	1221	0.00
31	E_g	1278	1221	0.00
32	E_g	1061	1013	0.00
32	E_g	1061	1013	0.00
33	E_g	933	891	0.00
33	E_g	933	891	0.00
34	E_g	465	444	0.00
34	E_g	465	444	0.00
35	E_g	387	370	0.00
35	E_g	387	370	0.00
36	E_g	229	218	0.00
36	E_g	229	218	0.00
37	E_u	3154	3011	91.69
37	E_u	3154	3011	91.68
38	E_u	3132	2990	4.71
38	E_u	3132	2990	4.71
39	E_u	3062	2923	44.72
39	E_u	3062	2923	44.72
40	E_u	1503	1435	10.08
40	E_u	1503	1435	10.08
41	E_u	1481	1414	0.57
41	E_u	1481	1414	0.57
42	E_u	1399	1336	13.85
42	E_u	1399	1336	13.85
43	E_u	1216	1161	5.16
43	E_u	1216	1161	5.16
44	E_u	1011	965	0.14
44	E_u	1011	965	0.14
45	E_u	945	903	1.36
45	E_u	945	903	1.36
46	E_u	380	363	0.07
46	E_u	380	363	0.07
47	E_u	305	291	0.00
47	E_u	305	291	0.00
48	E_u	237	226	0.02
48	E_u	237	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53677.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 51246.2 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.07789	0.05539	0.05539

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.429	1.352
C4	-1.238	-0.715	1.352
C5	1.238	-0.715	1.352
C6	0.000	-1.429	-1.352
C7	-1.238	0.715	-1.352
C8	1.238	0.715	-1.352
H9	0.000	1.392	2.446
H10	-0.885	1.995	1.050
H11	0.885	1.995	1.050
H12	-1.206	-0.696	2.446
H13	-1.285	-1.763	1.050
H14	-2.170	-0.231	1.050
H15	1.206	-0.696	2.446
H16	2.170	-0.231	1.050
H17	1.285	-1.763	1.050
H18	0.000	-1.392	-2.446
H19	-0.885	-1.995	-1.050
H20	0.885	-1.995	-1.050
H21	-1.206	0.696	-2.446
H22	-1.285	1.763	-1.050
H23	-2.170	0.231	-1.050
H24	1.206	0.696	-2.446
H25	2.170	0.231	-1.050
H26	1.285	1.763	-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		1.5772	1.5366	1.5366	1.5366	2.5744	2.5744	2.5744	2.1646	2.1978	2.1978	2.1646	2.1978	2.1978	2.1646	2.1978	2.1978	3.5216	2.8537	2.8537	3.5216	2.8537	2.8537	3.5216	2.8537	2.8537
C2	1.5772		2.5744	2.5744	2.5744	1.5366	1.5366	1.5366	3.5216	2.8537	2.8537	3.5216	2.8537	2.8537	3.5216	2.8537	2.8537	2.1646	2.1978	2.1978	2.1646	2.1978	2.1978	2.1646	2.1978	2.1978
C3	1.5366	2.5744		2.4759	2.4759	3.9358	3.0595	3.0595	1.0943	1.0924	1.0924	2.6772	3.4551	2.7491	2.6772	2.7491	3.4551	4.7319	4.2757	4.2757	4.0523	2.7454	3.4522	4.0523	3.4522	2.7454
C4	1.5366	2.5744	2.4759		2.4759	3.0595	3.0595	3.9358	2.6772	2.7491	3.4551	1.0943	1.0924	1.0924	2.6772	3.4551	2.7491	4.0523	2.7454	3.4522	4.0523	3.4522	2.7454	4.7319	4.2757	4.2757
C5	1.5366	2.5744	2.4759	2.4759		3.0595	3.9358	3.0595	2.6772	3.4551	2.7491	2.6772	2.7491	3.4551	1.0943	1.0924	1.0924	4.0523	3.4522	2.7454	4.7319	4.2757	4.2757	4.0523	2.7454	3.4522
C6	2.5744	1.5366	3.9358	3.0595	3.0595		2.4759	2.4759	4.7319	4.2757	4.2757	4.0523	2.7454	3.4522	4.0523	3.4522	2.7454	1.0943	1.0924	1.0924	2.6772	3.4551	2.7491	2.6772	2.7491	3.4551
C7	2.5744	1.5366	3.0595	3.0595	3.9358	2.4759		2.4759	4.0523	2.7454	3.4522	4.0523	3.4522	2.7454	4.7319	4.2757	4.2757	2.6772	2.7491	3.4551	1.0943	1.0924	1.0924	2.6772	3.4551	2.7491
C8	2.5744	1.5366	3.0595	3.9358	3.0595	2.4759	2.4759		4.0523	3.4522	2.7454	4.7319	4.2757	4.2757	4.0523	2.7454	3.4522	2.6772	3.4551	2.7491	2.6772	2.7491	3.4551	1.0943	1.0924	1.0924
H9	2.1646	3.5216	1.0943	2.6772	2.6772	4.7319	4.0523	4.0523		1.7590	1.7590	2.4111	3.6820	3.0482	2.4111	3.0482	3.6820	5.6291	4.9477	4.9477	5.0865	3.7438	4.2757	5.0865	4.2757	3.7438
H10	2.1978	2.8537	1.0924	2.7491	3.4551	4.2757	2.7454	3.4522	1.7590		1.7693	3.0482	3.7796	2.5704	3.6820	3.7796	4.3397	4.9477	4.5089	4.8436	3.7438	2.1512	3.0291	4.2757	4.1053	3.0291
H11	2.1978	2.8537	1.0924	3.4551	2.7491	4.2757	3.4522	2.7454	1.7590	1.7693		3.6820	4.3397	3.7796	3.0482	2.5704	3.7796	4.9477	4.8436	4.5089	4.2757	3.0291	4.1053	3.7438	3.0291	2.1512
H12	2.1646	3.5216	2.6772	1.0943	2.6772	4.0523	4.0523	4.7319	2.4111	3.0482	3.6820		1.7590	1.7590	2.4111	3.6820	3.0482	5.0865	3.7438	4.2757	5.0865	4.2757	3.7438	5.6291	4.9477	4.9477
H13	2.1978	2.8537	3.4551	1.0924	2.7491	2.7454	3.4522	4.2757	3.6820	3.7796	4.3397	1.7590		1.7693	3.0482	3.7796	2.5704	3.7438	2.1512	3.0291	4.2757	4.1053	3.0291	4.9477	4.5089	4.8436
H14	2.1978	2.8537	2.7491	1.0924	3.4551	3.4522	2.7454	4.2757	3.0482	2.5704	3.7796	1.7590	1.7693		3.6820	4.3397	3.7796	4.2757	3.0291	4.1053	3.7438	3.0291	2.1512	4.9477	4.8436	4.5089
H15	2.1646	3.5216	2.6772	2.6772	1.0943	4.0523	4.7319	4.0523	2.4111	3.6820	3.0482	2.4111	3.0482	3.6820		1.7590	1.7590	5.0865	4.2757	3.7438	5.6291	4.9477	4.9477	5.0865	3.7438	4.2757
H16	2.1978	2.8537	2.7491	3.4551	1.0924	3.4522	4.2757	2.7454	3.0482	3.7796	2.5704	3.6820	3.7796	4.3397	1.7590		1.7693	4.2757	4.1053	3.0291	4.9477	4.5089	4.8436	3.7438	2.1512	3.0291
H17	2.1978	2.8537	3.4551	2.7491	1.0924	2.7454	4.2757	3.4522	3.6820	4.3397	3.7796	3.0482	2.5704	3.7796	1.7590	1.7693		3.7438	3.0291	2.1512	4.9477	4.8436	4.5089	4.2757	3.0291	4.1053
H18	3.5216	2.1646	4.7319	4.0523	4.0523	1.0943	2.6772	2.6772	5.6291	4.9477	4.9477	5.0865	3.7438	4.2757	5.0865	4.2757	3.7438		1.7590	1.7590	2.4111	3.6820	3.0482	2.4111	3.0482	3.6820
H19	2.8537	2.1978	4.2757	2.7454	3.4522	1.0924	2.7491	3.4551	4.9477	4.5089	4.8436	3.7438	2.1512	3.0291	4.2757	4.1053	3.0291	1.7590		1.7693	3.0482	3.7796	2.5704	3.6820	3.7796	4.3397
H20	2.8537	2.1978	4.2757	3.4522	2.7454	1.0924	3.4551	2.7491	4.9477	4.8436	4.5089	4.2757	3.0291	4.1053	3.7438	3.0291	2.1512	1.7590	1.7693		3.6820	4.3397	3.7796	3.0482	2.5704	3.7796
H21	3.5216	2.1646	4.0523	4.0523	4.7319	2.6772	1.0943	2.6772	5.0865	3.7438	4.2757	5.0865	4.2757	3.7438	5.6291	4.9477	4.9477	2.4111	3.0482	3.6820		1.7590	1.7590	2.4111	3.6820	3.0482
H22	2.8537	2.1978	2.7454	3.4522	4.2757	3.4551	1.0924	2.7491	3.7438	2.1512	3.0291	4.2757	4.1053	3.0291	4.9477	4.5089	4.8436	3.6820	3.7796	4.3397	1.7590		1.7693	3.0482	3.7796	2.5704
H23	2.8537	2.1978	3.4522	2.7454	4.2757	2.7491	1.0924	3.4551	4.2757	3.0291	4.1053	3.7438	3.0291	2.1512	4.9477	4.8436	4.5089	3.0482	2.5704	3.7796	1.7590	1.7693		3.6820	4.3397	3.7796
H24	3.5216	2.1646	4.0523	4.7319	4.0523	2.6772	2.6772	1.0943	5.0865	4.2757	3.7438	5.6291	4.9477	4.9477	5.0865	3.7438	4.2757	2.4111	3.6820	3.0482	2.4111	3.0482	3.6820		1.7590	1.7590
H25	2.8537	2.1978	3.4522	4.2757	2.7454	2.7491	3.4551	1.0924	4.2757	4.1053	3.0291	4.9477	4.5089	4.8436	3.7438	2.1512	3.0291	3.0482	3.7796	2.5704	3.6820	3.7796	4.3397	1.7590		1.7693
H26	2.8537	2.1978	2.7454	4.2757	3.4522	3.4551	2.7491	1.0924	3.7438	3.0291	2.1512	4.9477	4.8436	4.5089	4.2757	3.0291	4.1053	3.6820	4.3397	3.7796	3.0482	2.5704	3.7796	1.7590	1.7693

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.529	C1	C2	C7	111.529
C1	C2	C8	111.529	C1	C3	H9	109.571
C1	C3	H10	112.329	C1	C3	H11	112.329
C1	C4	H12	109.571	C1	C4	H13	112.329
C1	C4	H14	112.329	C1	C5	H15	109.571
C1	C5	H16	112.329	C1	C5	H17	112.329
C2	C1	C3	111.529	C2	C1	C4	111.529
C2	C1	C5	111.529	C2	C6	H18	109.571
C2	C6	H19	112.329	C2	C6	H20	112.329
C2	C7	H21	109.571	C2	C7	H22	112.329
C2	C7	H23	112.329	C2	C8	H24	109.571
C2	C8	H25	112.329	C2	C8	H26	112.329
C3	C1	C4	107.338	C3	C1	C5	107.338
C4	C1	C5	107.338	C6	C2	C7	107.338
C6	C2	C8	107.338	C7	C2	C8	107.338
H9	C3	H10	107.099	H9	C3	H11	107.099
H10	C3	H11	108.149	H12	C4	H13	107.099
H12	C4	H14	107.099	H13	C4	H14	108.149
H15	C5	H16	107.099	H15	C5	H17	107.099
H16	C5	H17	108.149	H18	C6	H19	107.099
H18	C6	H20	107.099	H19	C6	H20	108.149
H21	C7	H22	107.099	H21	C7	H23	107.099
H22	C7	H23	108.149	H24	C8	H25	107.099
H24	C8	H26	107.099	H25	C8	H26	108.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.189
2	C	0.189
3	C	-0.473
4	C	-0.473
5	C	-0.473
6	C	-0.473
7	C	-0.473
8	C	-0.473
9	H	0.135
10	H	0.138
11	H	0.138
12	H	0.135
13	H	0.138
14	H	0.138
15	H	0.135
16	H	0.138
17	H	0.138
18	H	0.135
19	H	0.138
20	H	0.138
21	H	0.135
22	H	0.138
23	H	0.138
24	H	0.135
25	H	0.138
26	H	0.138

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	-54.657	0.000	0.000
y	0.000	-54.657	0.000
z	0.000	0.000	-54.171

Traceless
	x	y	z
x	-0.243	0.000	0.000
y	0.000	-0.243	0.000
z	0.000	0.000	0.486

Polar
3z²-r²	0.973
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	12.474	0.000	0.000
y	0.000	12.473	0.000
z	0.000	0.000	13.615

<r²> (average value of r²) Å²

<r²>	298.822
(<r²>)^1/2	17.286

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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