CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-55.978411
Energy at 298.15K
HF Energy	-55.978411
Nuclear repulsion energy	245.680144

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3073	2995	0.00
2	A_1g	3001	2925	0.00
3	A_1g	1540	1500	0.00
4	A_1g	1452	1415	0.00
5	A_1g	1277	1245	0.00
6	A_1g	872	850	0.00
7	A_1g	622	606	0.00
8	A_1g	374	365	0.00
9	A_1u	3086	3008	0.00
10	A_1u	1526	1487	0.00
11	A_1u	963	939	0.00
12	A_1u	262	256	0.00
13	A_1u	81i	79i	0.00
14	A_2g	3071	2993	0.00
15	A_2g	1496	1457	0.00
16	A_2g	952	928	0.00
17	A_2g	136	132	0.00
18	A_2u	3069	2991	254.67
19	A_2u	2990	2914	77.97
20	A_2u	1541	1502	32.05
21	A_2u	1432	1395	31.90
22	A_2u	1208	1178	33.13
23	A_2u	784	764	2.53
24	A_2u	476	463	0.06
25	E_g	3089	3011	0.00
25	E_g	3089	3011	0.00
26	E_g	3055	2977	0.00
26	E_g	3055	2977	0.00
27	E_g	2983	2907	0.00
27	E_g	2983	2907	0.00
28	E_g	1543	1504	0.00
28	E_g	1543	1504	0.00
29	E_g	1512	1473	0.00
29	E_g	1512	1473	0.00
30	E_g	1409	1373	0.00
30	E_g	1409	1373	0.00
31	E_g	1265	1233	0.00
31	E_g	1265	1233	0.00
32	E_g	1062	1035	0.00
32	E_g	1062	1035	0.00
33	E_g	924	900	0.00
33	E_g	924	900	0.00
34	E_g	464	452	0.00
34	E_g	464	452	0.00
35	E_g	374	364	0.00
35	E_g	374	364	0.00
36	E_g	222	216	0.00
36	E_g	222	216	0.00
37	E_u	3086	3007	172.53
37	E_u	3086	3007	172.38
38	E_u	3059	2981	3.71
38	E_u	3059	2981	3.71
39	E_u	2986	2910	68.30
39	E_u	2986	2910	68.28
40	E_u	1527	1488	13.83
40	E_u	1527	1488	13.83
41	E_u	1508	1469	1.12
41	E_u	1508	1469	1.12
42	E_u	1420	1384	20.53
42	E_u	1420	1384	20.53
43	E_u	1206	1175	9.50
43	E_u	1206	1175	9.50
44	E_u	1016	990	0.75
44	E_u	1016	990	0.75
45	E_u	930	907	0.57
45	E_u	930	907	0.57
46	E_u	379	369	0.08
46	E_u	379	369	0.08
47	E_u	297	289	0.01
47	E_u	297	289	0.01
48	E_u	225	220	0.00
48	E_u	225	220	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53098.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 51744.0 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 B3LYP/CEP-121G

A	B	C
0.07533	0.05347	0.05347

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
C2	0.000	0.000	-0.806
C3	0.000	1.456	1.379
C4	-1.261	-0.728	1.379
C5	1.261	-0.728	1.379
C6	0.000	-1.456	-1.379
C7	-1.261	0.728	-1.379
C8	1.261	0.728	-1.379
H9	0.000	1.419	2.477
H10	-0.889	2.022	1.071
H11	0.889	2.022	1.071
H12	-1.229	-0.709	2.477
H13	-1.306	-1.780	1.071
H14	-2.195	-0.241	1.071
H15	1.229	-0.709	2.477
H16	2.195	-0.241	1.071
H17	1.306	-1.780	1.071
H18	0.000	-1.419	-2.477
H19	-0.889	-2.022	-1.071
H20	0.889	-2.022	-1.071
H21	-1.229	0.709	-2.477
H22	-1.306	1.780	-1.071
H23	-2.195	0.241	-1.071
H24	1.229	0.709	-2.477
H25	2.195	0.241	-1.071
H26	1.306	1.780	-1.071

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		1.6119	1.5646	1.5646	1.5646	2.6253	2.6253	2.6253	2.1924	2.2240	2.2240	2.1924	2.2240	2.2240	2.1924	2.2240	2.2240	3.5767	2.8979	2.8979	3.5767	2.8979	2.8979	3.5767	2.8979	2.8979
C2	1.6119		2.6253	2.6253	2.6253	1.5646	1.5646	1.5646	3.5767	2.8979	2.8979	3.5767	2.8979	2.8979	3.5767	2.8979	2.8979	2.1924	2.2240	2.2240	2.1924	2.2240	2.2240	2.1924	2.2240	2.2240
C3	1.5646	2.6253		2.5220	2.5220	4.0102	3.1180	3.1180	1.0994	1.0973	1.0973	2.7214	3.5036	2.7917	2.7214	2.7917	3.5036	4.8096	4.3454	4.3454	4.1152	2.7948	3.5061	4.1152	3.5061	2.7948
C4	1.5646	2.6253	2.5220		2.5220	3.1180	3.1180	4.0102	2.7214	2.7917	3.5036	1.0994	1.0973	1.0973	2.7214	3.5036	2.7917	4.1152	2.7948	3.5061	4.1152	3.5061	2.7948	4.8096	4.3454	4.3454
C5	1.5646	2.6253	2.5220	2.5220		3.1180	4.0102	3.1180	2.7214	3.5036	2.7917	2.7214	2.7917	3.5036	1.0994	1.0973	1.0973	4.1152	3.5061	2.7948	4.8096	4.3454	4.3454	4.1152	2.7948	3.5061
C6	2.6253	1.5646	4.0102	3.1180	3.1180		2.5220	2.5220	4.8096	4.3454	4.3454	4.1152	2.7948	3.5061	4.1152	3.5061	2.7948	1.0994	1.0973	1.0973	2.7214	3.5036	2.7917	2.7214	2.7917	3.5036
C7	2.6253	1.5646	3.1180	3.1180	4.0102	2.5220		2.5220	4.1152	2.7948	3.5061	4.1152	3.5061	2.7948	4.8096	4.3454	4.3454	2.7214	2.7917	3.5036	1.0994	1.0973	1.0973	2.7214	3.5036	2.7917
C8	2.6253	1.5646	3.1180	4.0102	3.1180	2.5220	2.5220		4.1152	3.5061	2.7948	4.8096	4.3454	4.3454	4.1152	2.7948	3.5061	2.7214	3.5036	2.7917	2.7214	2.7917	3.5036	1.0994	1.0973	1.0973
H9	2.1924	3.5767	1.0994	2.7214	2.7214	4.8096	4.1152	4.1152		1.7696	1.7696	2.4573	3.7308	3.0906	2.4573	3.0906	3.7308	5.7096	5.0213	5.0213	5.1538	3.7982	4.3351	5.1538	4.3351	3.7982
H10	2.2240	2.8979	1.0973	2.7917	3.5036	4.3454	2.7948	3.5061	1.7696		1.7771	3.0906	3.8247	2.6128	3.7308	3.8247	4.3900	5.0213	4.5752	4.9082	3.7982	2.1952	3.0761	4.3351	4.1549	3.0761
H11	2.2240	2.8979	1.0973	3.5036	2.7917	4.3454	3.5061	2.7948	1.7696	1.7771		3.7308	4.3900	3.8247	3.0906	2.6128	3.8247	5.0213	4.9082	4.5752	4.3351	3.0761	4.1549	3.7982	3.0761	2.1952
H12	2.1924	3.5767	2.7214	1.0994	2.7214	4.1152	4.1152	4.8096	2.4573	3.0906	3.7308		1.7696	1.7696	2.4573	3.7308	3.0906	5.1538	3.7982	4.3351	5.1538	4.3351	3.7982	5.7096	5.0213	5.0213
H13	2.2240	2.8979	3.5036	1.0973	2.7917	2.7948	3.5061	4.3454	3.7308	3.8247	4.3900	1.7696		1.7771	3.0906	3.8247	2.6128	3.7982	2.1952	3.0761	4.3351	4.1549	3.0761	5.0213	4.5752	4.9082
H14	2.2240	2.8979	2.7917	1.0973	3.5036	3.5061	2.7948	4.3454	3.0906	2.6128	3.8247	1.7696	1.7771		3.7308	4.3900	3.8247	4.3351	3.0761	4.1549	3.7982	3.0761	2.1952	5.0213	4.9082	4.5752
H15	2.1924	3.5767	2.7214	2.7214	1.0994	4.1152	4.8096	4.1152	2.4573	3.7308	3.0906	2.4573	3.0906	3.7308		1.7696	1.7696	5.1538	4.3351	3.7982	5.7096	5.0213	5.0213	5.1538	3.7982	4.3351
H16	2.2240	2.8979	2.7917	3.5036	1.0973	3.5061	4.3454	2.7948	3.0906	3.8247	2.6128	3.7308	3.8247	4.3900	1.7696		1.7771	4.3351	4.1549	3.0761	5.0213	4.5752	4.9082	3.7982	2.1952	3.0761
H17	2.2240	2.8979	3.5036	2.7917	1.0973	2.7948	4.3454	3.5061	3.7308	4.3900	3.8247	3.0906	2.6128	3.8247	1.7696	1.7771		3.7982	3.0761	2.1952	5.0213	4.9082	4.5752	4.3351	3.0761	4.1549
H18	3.5767	2.1924	4.8096	4.1152	4.1152	1.0994	2.7214	2.7214	5.7096	5.0213	5.0213	5.1538	3.7982	4.3351	5.1538	4.3351	3.7982		1.7696	1.7696	2.4573	3.7308	3.0906	2.4573	3.0906	3.7308
H19	2.8979	2.2240	4.3454	2.7948	3.5061	1.0973	2.7917	3.5036	5.0213	4.5752	4.9082	3.7982	2.1952	3.0761	4.3351	4.1549	3.0761	1.7696		1.7771	3.0906	3.8247	2.6128	3.7308	3.8247	4.3900
H20	2.8979	2.2240	4.3454	3.5061	2.7948	1.0973	3.5036	2.7917	5.0213	4.9082	4.5752	4.3351	3.0761	4.1549	3.7982	3.0761	2.1952	1.7696	1.7771		3.7308	4.3900	3.8247	3.0906	2.6128	3.8247
H21	3.5767	2.1924	4.1152	4.1152	4.8096	2.7214	1.0994	2.7214	5.1538	3.7982	4.3351	5.1538	4.3351	3.7982	5.7096	5.0213	5.0213	2.4573	3.0906	3.7308		1.7696	1.7696	2.4573	3.7308	3.0906
H22	2.8979	2.2240	2.7948	3.5061	4.3454	3.5036	1.0973	2.7917	3.7982	2.1952	3.0761	4.3351	4.1549	3.0761	5.0213	4.5752	4.9082	3.7308	3.8247	4.3900	1.7696		1.7771	3.0906	3.8247	2.6128
H23	2.8979	2.2240	3.5061	2.7948	4.3454	2.7917	1.0973	3.5036	4.3351	3.0761	4.1549	3.7982	3.0761	2.1952	5.0213	4.9082	4.5752	3.0906	2.6128	3.8247	1.7696	1.7771		3.7308	4.3900	3.8247
H24	3.5767	2.1924	4.1152	4.8096	4.1152	2.7214	2.7214	1.0994	5.1538	4.3351	3.7982	5.7096	5.0213	5.0213	5.1538	3.7982	4.3351	2.4573	3.7308	3.0906	2.4573	3.0906	3.7308		1.7696	1.7696
H25	2.8979	2.2240	3.5061	4.3454	2.7948	2.7917	3.5036	1.0973	4.3351	4.1549	3.0761	5.0213	4.5752	4.9082	3.7982	2.1952	3.0761	3.0906	3.8247	2.6128	3.7308	3.8247	4.3900	1.7696		1.7771
H26	2.8979	2.2240	2.7948	4.3454	3.5061	3.5036	2.7917	1.0973	3.7982	3.0761	2.1952	5.0213	4.9082	4.5752	4.3351	3.0761	4.1549	3.7308	4.3900	3.8247	3.0906	2.6128	3.8247	1.7696	1.7771

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.468	C1	C2	C7	111.468
C1	C2	C8	111.468	C1	C3	H9	109.523
C1	C3	H10	112.143	C1	C3	H11	112.143
C1	C4	H12	109.523	C1	C4	H13	112.143
C1	C4	H14	112.143	C1	C5	H15	109.523
C1	C5	H16	112.143	C1	C5	H17	112.143
C2	C1	C3	111.468	C2	C1	C4	111.468
C2	C1	C5	111.468	C2	C6	H18	109.523
C2	C6	H19	112.143	C2	C6	H20	112.143
C2	C7	H21	109.523	C2	C7	H22	112.143
C2	C7	H23	112.143	C2	C8	H24	109.523
C2	C8	H25	112.143	C2	C8	H26	112.143
C3	C1	C4	107.402	C3	C1	C5	107.402
C4	C1	C5	107.402	C6	C2	C7	107.402
C6	C2	C8	107.402	C7	C2	C8	107.402
H9	C3	H10	107.329	H9	C3	H11	107.329
H10	C3	H11	108.147	H12	C4	H13	107.329
H12	C4	H14	107.329	H13	C4	H14	108.147
H15	C5	H16	107.329	H15	C5	H17	107.329
H16	C5	H17	108.147	H18	C6	H19	107.329
H18	C6	H20	107.329	H19	C6	H20	108.147
H21	C7	H22	107.329	H21	C7	H23	107.329
H22	C7	H23	108.147	H24	C8	H25	107.329
H24	C8	H26	107.329	H25	C8	H26	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.402
2	C	0.402
3	C	-0.563
4	C	-0.563
5	C	-0.563
6	C	-0.563
7	C	-0.563
8	C	-0.563
9	H	0.136
10	H	0.147
11	H	0.147
12	H	0.136
13	H	0.147
14	H	0.147
15	H	0.136
16	H	0.147
17	H	0.147
18	H	0.136
19	H	0.147
20	H	0.147
21	H	0.136
22	H	0.147
23	H	0.147
24	H	0.136
25	H	0.147
26	H	0.147

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	-56.381	0.000	0.000
y	0.000	-56.381	0.000
z	0.000	0.000	-56.162

Traceless
	x	y	z
x	-0.110	0.000	0.000
y	0.000	-0.110	0.000
z	0.000	0.000	0.219

Polar
3z²-r²	0.438
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	13.619	0.000	0.000
y	0.000	13.620	0.000
z	0.000	0.000	14.787

<r²> (average value of r²) Å²

<r²>	258.029
(<r²>)^1/2	16.063

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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