CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-315.710302
Energy at 298.15K
HF Energy	-315.710302
Nuclear repulsion energy	437.925138

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3127	2991	0.00
2	A_1g	3065	2932	0.00
3	A_1g	1524	1458	0.00
4	A_1g	1437	1375	0.00
5	A_1g	1287	1231	0.00
6	A_1g	895	856	0.00
7	A_1g	651	623	0.00
8	A_1g	386	369	0.00
9	A_1u	3143	3007	0.00
10	A_1u	1504	1439	0.00
11	A_1u	952	911	0.00
12	A_1u	284	272	0.00
13	A_1u	85i	81i	0.00
14	A_2g	3132	2996	0.00
15	A_2g	1468	1404	0.00
16	A_2g	940	900	0.00
17	A_2g	150	143	0.00
18	A_2u	3125	2990	150.26
19	A_2u	3057	2925	53.98
20	A_2u	1522	1456	29.75
21	A_2u	1414	1353	35.35
22	A_2u	1209	1156	27.67
23	A_2u	812	777	4.14
24	A_2u	478	458	0.07
25	E_g	3144	3008	0.00
25	E_g	3144	3008	0.00
26	E_g	3117	2982	0.00
26	E_g	3117	2982	0.00
27	E_g	3052	2920	0.00
27	E_g	3052	2920	0.00
28	E_g	1525	1459	0.00
28	E_g	1525	1459	0.00
29	E_g	1487	1423	0.00
29	E_g	1487	1423	0.00
30	E_g	1391	1331	0.00
30	E_g	1391	1331	0.00
31	E_g	1278	1222	0.00
31	E_g	1278	1222	0.00
32	E_g	1058	1012	0.00
32	E_g	1058	1012	0.00
33	E_g	933	893	0.00
33	E_g	933	893	0.00
34	E_g	467	447	0.00
34	E_g	467	447	0.00
35	E_g	389	372	0.00
35	E_g	389	372	0.00
36	E_g	232	222	0.00
36	E_g	232	222	0.00
37	E_u	3141	3005	107.03
37	E_u	3141	3005	107.03
38	E_u	3119	2984	4.68
38	E_u	3119	2984	4.68
39	E_u	3054	2922	47.21
39	E_u	3054	2922	47.20
40	E_u	1506	1441	13.91
40	E_u	1506	1441	13.91
41	E_u	1484	1419	1.17
41	E_u	1484	1419	1.17
42	E_u	1400	1339	20.21
42	E_u	1400	1339	20.21
43	E_u	1215	1162	5.09
43	E_u	1215	1162	5.09
44	E_u	1010	966	0.25
44	E_u	1010	966	0.25
45	E_u	944	903	1.70
45	E_u	944	903	1.70
46	E_u	382	365	0.04
46	E_u	382	365	0.04
47	E_u	307	294	0.00
47	E_u	307	294	0.00
48	E_u	240	230	0.02
48	E_u	240	230	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53612.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 51291.2 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 mPW1PW91/6-311G**

A	B	C
0.07793	0.05544	0.05544

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

Geometric Data calculated at mPW1PW91/6-311G**

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	2.444
H10	-0.884	1.993	1.048
H11	0.884	1.993	1.048
H12	-1.205	-0.696	2.444
H13	-1.284	-1.762	1.048
H14	-2.168	-0.231	1.048
H15	1.205	-0.696	2.444
H16	2.168	-0.231	1.048
H17	1.284	-1.762	1.048
H18	0.000	-1.392	-2.444
H19	-0.884	-1.993	-1.048
H20	0.884	-1.993	-1.048
H21	-1.205	0.696	-2.444
H22	-1.284	1.762	-1.048
H23	-2.168	0.231	-1.048
H24	1.205	0.696	-2.444
H25	2.168	0.231	-1.048
H26	1.284	1.762	-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		1.5787	1.5360	1.5360	1.5360	2.5742	2.5742	2.5742	2.1626	2.1957	2.1957	2.1626	2.1957	2.1957	2.1626	2.1957	2.1957	3.5206	2.8515	2.8515	3.5206	2.8515	2.8515	3.5206	2.8515	2.8515
C2	1.5787		2.5742	2.5742	2.5742	1.5360	1.5360	1.5360	3.5206	2.8515	2.8515	3.5206	2.8515	2.8515	3.5206	2.8515	2.8515	2.1626	2.1957	2.1957	2.1626	2.1957	2.1957	2.1626	2.1957	2.1957
C3	1.5360	2.5742		2.4757	2.4757	3.9343	3.0577	3.0577	1.0935	1.0917	1.0917	2.6767	3.4536	2.7475	2.6767	2.7475	3.4536	4.7296	4.2725	4.2725	4.0497	2.7420	3.4493	4.0497	3.4493	2.7420
C4	1.5360	2.5742	2.4757		2.4757	3.0577	3.0577	3.9343	2.6767	2.7475	3.4536	1.0935	1.0917	1.0917	2.6767	3.4536	2.7475	4.0497	2.7420	3.4493	4.0497	3.4493	2.7420	4.7296	4.2725	4.2725
C5	1.5360	2.5742	2.4757	2.4757		3.0577	3.9343	3.0577	2.6767	3.4536	2.7475	2.6767	2.7475	3.4536	1.0935	1.0917	1.0917	4.0497	3.4493	2.7420	4.7296	4.2725	4.2725	4.0497	2.7420	3.4493
C6	2.5742	1.5360	3.9343	3.0577	3.0577		2.4757	2.4757	4.7296	4.2725	4.2725	4.0497	2.7420	3.4493	4.0497	3.4493	2.7420	1.0935	1.0917	1.0917	2.6767	3.4536	2.7475	2.6767	2.7475	3.4536
C7	2.5742	1.5360	3.0577	3.0577	3.9343	2.4757		2.4757	4.0497	2.7420	3.4493	4.0497	3.4493	2.7420	4.7296	4.2725	4.2725	2.6767	2.7475	3.4536	1.0935	1.0917	1.0917	2.6767	3.4536	2.7475
C8	2.5742	1.5360	3.0577	3.9343	3.0577	2.4757	2.4757		4.0497	3.4493	2.7420	4.7296	4.2725	4.2725	4.0497	2.7420	3.4493	2.6767	3.4536	2.7475	2.6767	2.7475	3.4536	1.0935	1.0917	1.0917
H9	2.1626	3.5206	1.0935	2.6767	2.6767	4.7296	4.0497	4.0497		1.7585	1.7585	2.4110	3.6806	3.0468	2.4110	3.0468	3.6806	5.6258	4.9436	4.9436	5.0830	3.7396	4.2718	5.0830	4.2718	3.7396
H10	2.1957	2.8515	1.0917	2.7475	3.4536	4.2725	2.7420	3.4493	1.7585		1.7687	3.0468	3.7766	2.5677	3.6806	3.7766	4.3364	4.9436	4.5038	4.8387	3.7396	2.1468	3.0249	4.2718	4.1012	3.0249
H11	2.1957	2.8515	1.0917	3.4536	2.7475	4.2725	3.4493	2.7420	1.7585	1.7687		3.6806	4.3364	3.7766	3.0468	2.5677	3.7766	4.9436	4.8387	4.5038	4.2718	3.0249	4.1012	3.7396	3.0249	2.1468
H12	2.1626	3.5206	2.6767	1.0935	2.6767	4.0497	4.0497	4.7296	2.4110	3.0468	3.6806		1.7585	1.7585	2.4110	3.6806	3.0468	5.0830	3.7396	4.2718	5.0830	4.2718	3.7396	5.6258	4.9436	4.9436
H13	2.1957	2.8515	3.4536	1.0917	2.7475	2.7420	3.4493	4.2725	3.6806	3.7766	4.3364	1.7585		1.7687	3.0468	3.7766	2.5677	3.7396	2.1468	3.0249	4.2718	4.1012	3.0249	4.9436	4.5038	4.8387
H14	2.1957	2.8515	2.7475	1.0917	3.4536	3.4493	2.7420	4.2725	3.0468	2.5677	3.7766	1.7585	1.7687		3.6806	4.3364	3.7766	4.2718	3.0249	4.1012	3.7396	3.0249	2.1468	4.9436	4.8387	4.5038
H15	2.1626	3.5206	2.6767	2.6767	1.0935	4.0497	4.7296	4.0497	2.4110	3.6806	3.0468	2.4110	3.0468	3.6806		1.7585	1.7585	5.0830	4.2718	3.7396	5.6258	4.9436	4.9436	5.0830	3.7396	4.2718
H16	2.1957	2.8515	2.7475	3.4536	1.0917	3.4493	4.2725	2.7420	3.0468	3.7766	2.5677	3.6806	3.7766	4.3364	1.7585		1.7687	4.2718	4.1012	3.0249	4.9436	4.5038	4.8387	3.7396	2.1468	3.0249
H17	2.1957	2.8515	3.4536	2.7475	1.0917	2.7420	4.2725	3.4493	3.6806	4.3364	3.7766	3.0468	2.5677	3.7766	1.7585	1.7687		3.7396	3.0249	2.1468	4.9436	4.8387	4.5038	4.2718	3.0249	4.1012
H18	3.5206	2.1626	4.7296	4.0497	4.0497	1.0935	2.6767	2.6767	5.6258	4.9436	4.9436	5.0830	3.7396	4.2718	5.0830	4.2718	3.7396		1.7585	1.7585	2.4110	3.6806	3.0468	2.4110	3.0468	3.6806
H19	2.8515	2.1957	4.2725	2.7420	3.4493	1.0917	2.7475	3.4536	4.9436	4.5038	4.8387	3.7396	2.1468	3.0249	4.2718	4.1012	3.0249	1.7585		1.7687	3.0468	3.7766	2.5677	3.6806	3.7766	4.3364
H20	2.8515	2.1957	4.2725	3.4493	2.7420	1.0917	3.4536	2.7475	4.9436	4.8387	4.5038	4.2718	3.0249	4.1012	3.7396	3.0249	2.1468	1.7585	1.7687		3.6806	4.3364	3.7766	3.0468	2.5677	3.7766
H21	3.5206	2.1626	4.0497	4.0497	4.7296	2.6767	1.0935	2.6767	5.0830	3.7396	4.2718	5.0830	4.2718	3.7396	5.6258	4.9436	4.9436	2.4110	3.0468	3.6806		1.7585	1.7585	2.4110	3.6806	3.0468
H22	2.8515	2.1957	2.7420	3.4493	4.2725	3.4536	1.0917	2.7475	3.7396	2.1468	3.0249	4.2718	4.1012	3.0249	4.9436	4.5038	4.8387	3.6806	3.7766	4.3364	1.7585		1.7687	3.0468	3.7766	2.5677
H23	2.8515	2.1957	3.4493	2.7420	4.2725	2.7475	1.0917	3.4536	4.2718	3.0249	4.1012	3.7396	3.0249	2.1468	4.9436	4.8387	4.5038	3.0468	2.5677	3.7766	1.7585	1.7687		3.6806	4.3364	3.7766
H24	3.5206	2.1626	4.0497	4.7296	4.0497	2.6767	2.6767	1.0935	5.0830	4.2718	3.7396	5.6258	4.9436	4.9436	5.0830	3.7396	4.2718	2.4110	3.6806	3.0468	2.4110	3.0468	3.6806		1.7585	1.7585
H25	2.8515	2.1957	3.4493	4.2725	2.7420	2.7475	3.4536	1.0917	4.2718	4.1012	3.0249	4.9436	4.5038	4.8387	3.7396	2.1468	3.0249	3.0468	3.7766	2.5677	3.6806	3.7766	4.3364	1.7585		1.7687
H26	2.8515	2.1957	2.7420	4.2725	3.4493	3.4536	2.7475	1.0917	3.7396	3.0249	2.1468	4.9436	4.8387	4.5038	4.2718	3.0249	4.1012	3.6806	4.3364	3.7766	3.0468	2.5677	3.7766	1.7585	1.7687

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.472	C1	C2	C7	111.472
C1	C2	C8	111.472	C1	C3	H9	109.512
C1	C3	H10	112.261	C1	C3	H11	112.261
C1	C4	H12	109.512	C1	C4	H13	112.261
C1	C4	H14	112.261	C1	C5	H15	109.512
C1	C5	H16	112.261	C1	C5	H17	112.261
C2	C1	C3	111.472	C2	C1	C4	111.472
C2	C1	C5	111.472	C2	C6	H18	109.512
C2	C6	H19	112.261	C2	C6	H20	112.261
C2	C7	H21	109.512	C2	C7	H22	112.261
C2	C7	H23	112.261	C2	C8	H24	109.512
C2	C8	H25	112.261	C2	C8	H26	112.261
C3	C1	C4	107.399	C3	C1	C5	107.399
C4	C1	C5	107.399	C6	C2	C7	107.399
C6	C2	C8	107.399	C7	C2	C8	107.399
H9	C3	H10	107.173	H9	C3	H11	107.173
H10	C3	H11	108.210	H12	C4	H13	107.173
H12	C4	H14	107.173	H13	C4	H14	108.210
H15	C5	H16	107.173	H15	C5	H17	107.173
H16	C5	H17	108.210	H18	C6	H19	107.173
H18	C6	H20	107.173	H19	C6	H20	108.210
H21	C7	H22	107.173	H21	C7	H23	107.173
H22	C7	H23	108.210	H24	C8	H25	107.173
H24	C8	H26	107.173	H25	C8	H26	108.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.286
3	C	-0.267
4	C	-0.267
5	C	-0.267
6	C	-0.267
7	C	-0.267
8	C	-0.267
9	H	0.120
10	H	0.121
11	H	0.121
12	H	0.120
13	H	0.121
14	H	0.121
15	H	0.120
16	H	0.121
17	H	0.121
18	H	0.120
19	H	0.121
20	H	0.121
21	H	0.120
22	H	0.121
23	H	0.121
24	H	0.120
25	H	0.121
26	H	0.121

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	-55.551	0.000	0.000
y	0.000	-55.551	0.000
z	0.000	0.000	-55.167

Traceless
	x	y	z
x	-0.192	0.000	0.000
y	0.000	-0.192	0.000
z	0.000	0.000	0.384

Polar
3z²-r²	0.767
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	13.243	0.000	0.000
y	0.000	13.243	-0.000
z	0.000	-0.000	14.375

<r²> (average value of r²) Å²

<r²>	299.117
(<r²>)^1/2	17.295

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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