CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-313.798262
Energy at 298.15K
HF Energy	-313.798262
Nuclear repulsion energy	438.289129

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3147	3010	0.00
2	A_1g	3081	2948	0.00
3	A_1g	1580	1511	0.00
4	A_1g	1475	1412	0.00
5	A_1g	1323	1266	0.00
6	A_1g	913	873	0.00
7	A_1g	653	624	0.00
8	A_1g	395	378	0.00
9	A_1u	3167	3030	0.00
10	A_1u	1568	1500	0.00
11	A_1u	984	941	0.00
12	A_1u	314	301	0.00
13	A_1u	107i	102i	0.00
14	A_2g	3152	3015	0.00
15	A_2g	1527	1461	0.00
16	A_2g	967	925	0.00
17	A_2g	160	153	0.00
18	A_2u	3143	3007	127.84
19	A_2u	3073	2940	40.45
20	A_2u	1576	1508	42.83
21	A_2u	1454	1391	40.43
22	A_2u	1240	1187	37.56
23	A_2u	807	772	5.16
24	A_2u	473	453	0.47
25	E_g	3167	3030	0.00
25	E_g	3167	3030	0.00
26	E_g	3135	2999	0.00
26	E_g	3135	2999	0.00
27	E_g	3070	2937	0.00
27	E_g	3070	2937	0.00
28	E_g	1587	1518	0.00
28	E_g	1587	1518	0.00
29	E_g	1544	1477	0.00
29	E_g	1544	1477	0.00
30	E_g	1430	1368	0.00
30	E_g	1430	1368	0.00
31	E_g	1294	1238	0.00
31	E_g	1293	1237	0.00
32	E_g	1089	1042	0.00
32	E_g	1089	1042	0.00
33	E_g	947	906	0.00
33	E_g	947	906	0.00
34	E_g	465	445	0.00
34	E_g	465	445	0.00
35	E_g	407	389	0.00
35	E_g	407	389	0.00
36	E_g	221	212	0.00
36	E_g	221	212	0.00
37	E_u	3162	3025	85.16
37	E_u	3162	3025	85.28
38	E_u	3138	3002	2.32
38	E_u	3138	3002	2.31
39	E_u	3072	2939	34.51
39	E_u	3072	2939	34.40
40	E_u	1567	1499	17.49
40	E_u	1567	1499	17.48
41	E_u	1540	1474	1.44
41	E_u	1540	1474	1.43
42	E_u	1442	1379	31.47
42	E_u	1442	1379	31.43
43	E_u	1235	1181	7.66
43	E_u	1235	1181	7.63
44	E_u	1042	997	0.51
44	E_u	1042	997	0.51
45	E_u	957	915	2.63
45	E_u	957	915	2.63
46	E_u	379	362	0.26
46	E_u	379	362	0.27
47	E_u	320	306	0.01
47	E_u	320	306	0.01
48	E_u	234	224	0.05
48	E_u	234	224	0.05

Unscaled Zero Point Vibrational Energy (zpe) 54474.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 52116.1 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 B1B95/3-21G

A	B	C
0.07776	0.05572	0.05572

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.784
C2	0.000	0.000	-0.784
C3	0.000	1.433	1.346
C4	-1.241	-0.717	1.346
C5	1.241	-0.717	1.346
C6	0.000	-1.433	-1.346
C7	-1.241	0.717	-1.346
C8	1.241	0.717	-1.346
H9	0.000	1.387	2.440
H10	-0.890	1.986	1.035
H11	0.890	1.986	1.035
H12	-1.201	-0.693	2.440
H13	-1.275	-1.763	1.035
H14	-2.165	-0.222	1.035
H15	1.201	-0.693	2.440
H16	2.165	-0.222	1.035
H17	1.275	-1.763	1.035
H18	0.000	-1.387	-2.440
H19	-0.890	-1.986	-1.035
H20	0.890	-1.986	-1.035
H21	-1.201	0.693	-2.440
H22	-1.275	1.763	-1.035
H23	-2.165	0.222	-1.035
H24	1.201	0.693	-2.440
H25	2.165	0.222	-1.035
H26	1.275	1.763	-1.035

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		1.5679	1.5396	1.5396	1.5396	2.5674	2.5674	2.5674	2.1600	2.1904	2.1904	2.1600	2.1904	2.1904	2.1600	2.1904	2.1904	3.5096	2.8359	2.8359	3.5096	2.8359	2.8359	3.5096	2.8359	2.8359
C2	1.5679		2.5674	2.5674	2.5674	1.5396	1.5396	1.5396	3.5096	2.8359	2.8359	3.5096	2.8359	2.8359	3.5096	2.8359	2.8359	2.1600	2.1904	2.1904	2.1600	2.1904	2.1904	2.1600	2.1904	2.1904
C3	1.5396	2.5674		2.4825	2.4825	3.9326	3.0500	3.0500	1.0950	1.0927	1.0927	2.6760	3.4557	2.7430	2.6760	2.7430	3.4557	4.7209	4.2602	4.2602	4.0404	2.7207	3.4380	4.0404	3.4380	2.7207
C4	1.5396	2.5674	2.4825		2.4825	3.0500	3.0500	3.9326	2.6760	2.7430	3.4557	1.0950	1.0927	1.0927	2.6760	3.4557	2.7430	4.0404	2.7207	3.4380	4.0404	3.4380	2.7207	4.7209	4.2602	4.2602
C5	1.5396	2.5674	2.4825	2.4825		3.0500	3.9326	3.0500	2.6760	3.4557	2.7430	2.6760	2.7430	3.4557	1.0950	1.0927	1.0927	4.0404	3.4380	2.7207	4.7209	4.2602	4.2602	4.0404	2.7207	3.4380
C6	2.5674	1.5396	3.9326	3.0500	3.0500		2.4825	2.4825	4.7209	4.2602	4.2602	4.0404	2.7207	3.4380	4.0404	3.4380	2.7207	1.0950	1.0927	1.0927	2.6760	3.4557	2.7430	2.6760	2.7430	3.4557
C7	2.5674	1.5396	3.0500	3.0500	3.9326	2.4825		2.4825	4.0404	2.7207	3.4380	4.0404	3.4380	2.7207	4.7209	4.2602	4.2602	2.6760	2.7430	3.4557	1.0950	1.0927	1.0927	2.6760	3.4557	2.7430
C8	2.5674	1.5396	3.0500	3.9326	3.0500	2.4825	2.4825		4.0404	3.4380	2.7207	4.7209	4.2602	4.2602	4.0404	2.7207	3.4380	2.6760	3.4557	2.7430	2.6760	2.7430	3.4557	1.0950	1.0927	1.0927
H9	2.1600	3.5096	1.0950	2.6760	2.6760	4.7209	4.0404	4.0404		1.7682	1.7682	2.4016	3.6774	3.0414	2.4016	3.0414	3.6774	5.6131	4.9232	4.9232	5.0734	3.7203	4.2561	5.0734	4.2561	3.7203
H10	2.1904	2.8359	1.0927	2.7430	3.4557	4.2602	2.7207	3.4380	1.7682		1.7794	3.0414	3.7690	2.5499	3.6774	3.7690	4.3293	4.9232	4.4783	4.8189	3.7203	2.1164	3.0027	4.2561	4.0890	3.0027
H11	2.1904	2.8359	1.0927	3.4557	2.7430	4.2602	3.4380	2.7207	1.7682	1.7794		3.6774	4.3293	3.7690	3.0414	2.5499	3.7690	4.9232	4.8189	4.4783	4.2561	3.0027	4.0890	3.7203	3.0027	2.1164
H12	2.1600	3.5096	2.6760	1.0950	2.6760	4.0404	4.0404	4.7209	2.4016	3.0414	3.6774		1.7682	1.7682	2.4016	3.6774	3.0414	5.0734	3.7203	4.2561	5.0734	4.2561	3.7203	5.6131	4.9232	4.9232
H13	2.1904	2.8359	3.4557	1.0927	2.7430	2.7207	3.4380	4.2602	3.6774	3.7690	4.3293	1.7682		1.7794	3.0414	3.7690	2.5499	3.7203	2.1164	3.0027	4.2561	4.0890	3.0027	4.9232	4.4783	4.8189
H14	2.1904	2.8359	2.7430	1.0927	3.4557	3.4380	2.7207	4.2602	3.0414	2.5499	3.7690	1.7682	1.7794		3.6774	4.3293	3.7690	4.2561	3.0027	4.0890	3.7203	3.0027	2.1164	4.9232	4.8189	4.4783
H15	2.1600	3.5096	2.6760	2.6760	1.0950	4.0404	4.7209	4.0404	2.4016	3.6774	3.0414	2.4016	3.0414	3.6774		1.7682	1.7682	5.0734	4.2561	3.7203	5.6131	4.9232	4.9232	5.0734	3.7203	4.2561
H16	2.1904	2.8359	2.7430	3.4557	1.0927	3.4380	4.2602	2.7207	3.0414	3.7690	2.5499	3.6774	3.7690	4.3293	1.7682		1.7794	4.2561	4.0890	3.0027	4.9232	4.4783	4.8189	3.7203	2.1164	3.0027
H17	2.1904	2.8359	3.4557	2.7430	1.0927	2.7207	4.2602	3.4380	3.6774	4.3293	3.7690	3.0414	2.5499	3.7690	1.7682	1.7794		3.7203	3.0027	2.1164	4.9232	4.8189	4.4783	4.2561	3.0027	4.0890
H18	3.5096	2.1600	4.7209	4.0404	4.0404	1.0950	2.6760	2.6760	5.6131	4.9232	4.9232	5.0734	3.7203	4.2561	5.0734	4.2561	3.7203		1.7682	1.7682	2.4016	3.6774	3.0414	2.4016	3.0414	3.6774
H19	2.8359	2.1904	4.2602	2.7207	3.4380	1.0927	2.7430	3.4557	4.9232	4.4783	4.8189	3.7203	2.1164	3.0027	4.2561	4.0890	3.0027	1.7682		1.7794	3.0414	3.7690	2.5499	3.6774	3.7690	4.3293
H20	2.8359	2.1904	4.2602	3.4380	2.7207	1.0927	3.4557	2.7430	4.9232	4.8189	4.4783	4.2561	3.0027	4.0890	3.7203	3.0027	2.1164	1.7682	1.7794		3.6774	4.3293	3.7690	3.0414	2.5499	3.7690
H21	3.5096	2.1600	4.0404	4.0404	4.7209	2.6760	1.0950	2.6760	5.0734	3.7203	4.2561	5.0734	4.2561	3.7203	5.6131	4.9232	4.9232	2.4016	3.0414	3.6774		1.7682	1.7682	2.4016	3.6774	3.0414
H22	2.8359	2.1904	2.7207	3.4380	4.2602	3.4557	1.0927	2.7430	3.7203	2.1164	3.0027	4.2561	4.0890	3.0027	4.9232	4.4783	4.8189	3.6774	3.7690	4.3293	1.7682		1.7794	3.0414	3.7690	2.5499
H23	2.8359	2.1904	3.4380	2.7207	4.2602	2.7430	1.0927	3.4557	4.2561	3.0027	4.0890	3.7203	3.0027	2.1164	4.9232	4.8189	4.4783	3.0414	2.5499	3.7690	1.7682	1.7794		3.6774	4.3293	3.7690
H24	3.5096	2.1600	4.0404	4.7209	4.0404	2.6760	2.6760	1.0950	5.0734	4.2561	3.7203	5.6131	4.9232	4.9232	5.0734	3.7203	4.2561	2.4016	3.6774	3.0414	2.4016	3.0414	3.6774		1.7682	1.7682
H25	2.8359	2.1904	3.4380	4.2602	2.7207	2.7430	3.4557	1.0927	4.2561	4.0890	3.0027	4.9232	4.4783	4.8189	3.7203	2.1164	3.0027	3.0414	3.7690	2.5499	3.6774	3.7690	4.3293	1.7682		1.7794
H26	2.8359	2.1904	2.7207	4.2602	3.4380	3.4557	2.7430	1.0927	3.7203	3.0027	2.1164	4.9232	4.8189	4.4783	4.2561	3.0027	4.0890	3.6774	4.3293	3.7690	3.0414	2.5499	3.7690	1.7682	1.7794

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.416	C1	C2	C7	111.416
C1	C2	C8	111.416	C1	C3	H9	108.970
C1	C3	H10	111.509	C1	C3	H11	111.509
C1	C4	H12	108.970	C1	C4	H13	111.509
C1	C4	H14	111.509	C1	C5	H15	108.970
C1	C5	H16	111.509	C1	C5	H17	111.509
C2	C1	C3	111.416	C2	C1	C4	111.416
C2	C1	C5	111.416	C2	C6	H18	108.970
C2	C6	H19	111.509	C2	C6	H20	111.509
C2	C7	H21	108.970	C2	C7	H22	111.509
C2	C7	H23	111.509	C2	C8	H24	108.970
C2	C8	H25	111.509	C2	C8	H26	111.509
C3	C1	C4	107.459	C3	C1	C5	107.459
C4	C1	C5	107.459	C6	C2	C7	107.459
C6	C2	C8	107.459	C7	C2	C8	107.459
H9	C3	H10	107.847	H9	C3	H11	107.847
H10	C3	H11	109.024	H12	C4	H13	107.847
H12	C4	H14	107.847	H13	C4	H14	109.024
H15	C5	H16	107.847	H15	C5	H17	107.847
H16	C5	H17	109.024	H18	C6	H19	107.847
H18	C6	H20	107.847	H19	C6	H20	109.024
H21	C7	H22	107.847	H21	C7	H23	107.847
H22	C7	H23	109.024	H24	C8	H25	107.847
H24	C8	H26	107.847	H25	C8	H26	109.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	-0.552
4	C	-0.552
5	C	-0.552
6	C	-0.552
7	C	-0.552
8	C	-0.552
9	H	0.199
10	H	0.203
11	H	0.203
12	H	0.199
13	H	0.203
14	H	0.203
15	H	0.199
16	H	0.203
17	H	0.203
18	H	0.199
19	H	0.203
20	H	0.203
21	H	0.199
22	H	0.203
23	H	0.203
24	H	0.199
25	H	0.203
26	H	0.203

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	-54.792	0.000	0.000
y	0.000	-54.792	0.000
z	0.000	0.000	-54.351

Traceless
	x	y	z
x	-0.220	0.000	0.000
y	0.000	-0.220	0.000
z	0.000	0.000	0.441

Polar
3z²-r²	0.881
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	11.353	0.000	0.000
y	0.000	11.352	-0.003
z	0.000	-0.003	12.529

<r²> (average value of r²) Å²

<r²>	297.620
(<r²>)^1/2	17.252

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

using model chemistry: B1B95/3-21G

States and conformations

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

using model chemistry: B1B95/3-21G

States and conformations

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