CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-313.461658
Energy at 298.15K
HF Energy	-313.211058
Nuclear repulsion energy	435.262938

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3143	3143	0.00
2	A_1g	3085	3085	0.00
3	A_1g	1603	1603	0.00
4	A_1g	1502	1502	0.00
5	A_1g	1320	1320	0.00
6	A_1g	896	896	0.00
7	A_1g	640	640	0.00
8	A_1g	391	391	0.00
9	A_1u	3162	3162	0.00
10	A_1u	1590	1590	0.00
11	A_1u	1008	1008	0.00
12	A_1u	298	298	0.00
13	A_1u	72i	72i	0.00
14	A_2g	3146	3146	0.00
15	A_2g	1557	1557	0.00
16	A_2g	993	993	0.00
17	A_2g	188	188	0.00
18	A_2u	3139	3139	134.04
19	A_2u	3076	3076	41.34
20	A_2u	1604	1604	30.56
21	A_2u	1479	1479	26.94
22	A_2u	1254	1254	34.62
23	A_2u	791	791	3.57
24	A_2u	488	488	0.42
25	E_g	3162	3162	0.00
25	E_g	3162	3162	0.00
26	E_g	3129	3129	0.00
26	E_g	3129	3129	0.00
27	E_g	3071	3071	0.00
27	E_g	3071	3071	0.00
28	E_g	1607	1607	0.00
28	E_g	1607	1607	0.00
29	E_g	1574	1574	0.00
29	E_g	1574	1574	0.00
30	E_g	1456	1456	0.00
30	E_g	1456	1456	0.00
31	E_g	1295	1295	0.00
31	E_g	1295	1295	0.00
32	E_g	1108	1108	0.00
32	E_g	1108	1108	0.00
33	E_g	946	946	0.00
33	E_g	946	946	0.00
34	E_g	475	475	0.00
34	E_g	475	475	0.00
35	E_g	398	398	0.00
35	E_g	398	398	0.00
36	E_g	245	245	0.00
36	E_g	245	245	0.00
37	E_u	3157	3157	94.95
37	E_u	3157	3157	94.93
38	E_u	3132	3132	2.41
38	E_u	3132	3132	2.42
39	E_u	3074	3074	30.00
39	E_u	3074	3074	29.96
40	E_u	1590	1590	12.48
40	E_u	1590	1590	12.47
41	E_u	1570	1570	1.06
41	E_u	1570	1570	1.05
42	E_u	1468	1468	19.31
42	E_u	1468	1468	19.31
43	E_u	1238	1238	7.88
43	E_u	1238	1238	7.88
44	E_u	1060	1060	0.57
44	E_u	1060	1060	0.57
45	E_u	946	946	1.43
45	E_u	946	946	1.43
46	E_u	393	393	0.22
46	E_u	393	393	0.22
47	E_u	313	313	0.00
47	E_u	313	313	0.00
48	E_u	255	255	0.02
48	E_u	255	255	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54801.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 54801.4 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 B2PLYP/3-21G*

A	B	C
0.07672	0.05475	0.05475

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.444	1.360
C4	-1.251	-0.722	1.360
C5	1.251	-0.722	1.360
C6	0.000	-1.444	-1.360
C7	-1.251	0.722	-1.360
C8	1.251	0.722	-1.360
H9	0.000	1.396	2.455
H10	-0.889	1.998	1.048
H11	0.889	1.998	1.048
H12	-1.209	-0.698	2.455
H13	-1.285	-1.769	1.048
H14	-2.174	-0.229	1.048
H15	1.209	-0.698	2.455
H16	2.174	-0.229	1.048
H17	1.285	-1.769	1.048
H18	0.000	-1.396	-2.455
H19	-0.889	-1.998	-1.048
H20	0.889	-1.998	-1.048
H21	-1.209	0.698	-2.455
H22	-1.285	1.769	-1.048
H23	-2.174	0.229	-1.048
H24	1.209	0.698	-2.455
H25	2.174	0.229	-1.048
H26	1.285	1.769	-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		1.5831	1.5520	1.5520	1.5520	2.5916	2.5916	2.5916	2.1717	2.2014	2.2014	2.1717	2.2014	2.2014	2.1717	2.2014	2.2014	3.5339	2.8572	2.8572	3.5339	2.8572	2.8572	3.5339	2.8572	2.8572
C2	1.5831		2.5916	2.5916	2.5916	1.5520	1.5520	1.5520	3.5339	2.8572	2.8572	3.5339	2.8572	2.8572	3.5339	2.8572	2.8572	2.1717	2.2014	2.2014	2.1717	2.2014	2.2014	2.1717	2.2014	2.2014
C3	1.5520	2.5916		2.5011	2.5011	3.9678	3.0803	3.0803	1.0953	1.0929	1.0929	2.6924	3.4743	2.7612	2.6924	2.7612	3.4743	4.7564	4.2935	4.2935	4.0711	2.7491	3.4647	4.0711	3.4647	2.7491
C4	1.5520	2.5916	2.5011		2.5011	3.0803	3.0803	3.9678	2.6924	2.7612	3.4743	1.0953	1.0929	1.0929	2.6924	3.4743	2.7612	4.0711	2.7491	3.4647	4.0711	3.4647	2.7491	4.7564	4.2935	4.2935
C5	1.5520	2.5916	2.5011	2.5011		3.0803	3.9678	3.0803	2.6924	3.4743	2.7612	2.6924	2.7612	3.4743	1.0953	1.0929	1.0929	4.0711	3.4647	2.7491	4.7564	4.2935	4.2935	4.0711	2.7491	3.4647
C6	2.5916	1.5520	3.9678	3.0803	3.0803		2.5011	2.5011	4.7564	4.2935	4.2935	4.0711	2.7491	3.4647	4.0711	3.4647	2.7491	1.0953	1.0929	1.0929	2.6924	3.4743	2.7612	2.6924	2.7612	3.4743
C7	2.5916	1.5520	3.0803	3.0803	3.9678	2.5011		2.5011	4.0711	2.7491	3.4647	4.0711	3.4647	2.7491	4.7564	4.2935	4.2935	2.6924	2.7612	3.4743	1.0953	1.0929	1.0929	2.6924	3.4743	2.7612
C8	2.5916	1.5520	3.0803	3.9678	3.0803	2.5011	2.5011		4.0711	3.4647	2.7491	4.7564	4.2935	4.2935	4.0711	2.7491	3.4647	2.6924	3.4743	2.7612	2.6924	2.7612	3.4743	1.0953	1.0929	1.0929
H9	2.1717	3.5339	1.0953	2.6924	2.6924	4.7564	4.0711	4.0711		1.7694	1.7694	2.4188	3.6945	3.0576	2.4188	3.0576	3.6945	5.6483	4.9576	4.9576	5.1041	3.7495	4.2847	5.1041	4.2847	3.7495
H10	2.2014	2.8572	1.0929	2.7612	3.4743	4.2935	2.7491	3.4647	1.7694		1.7779	3.0576	3.7870	2.5709	3.6945	3.7870	4.3488	4.9576	4.5114	4.8491	3.7495	2.1451	3.0286	4.2847	4.1114	3.0286
H11	2.2014	2.8572	1.0929	3.4743	2.7612	4.2935	3.4647	2.7491	1.7694	1.7779		3.6945	4.3488	3.7870	3.0576	2.5709	3.7870	4.9576	4.8491	4.5114	4.2847	3.0286	4.1114	3.7495	3.0286	2.1451
H12	2.1717	3.5339	2.6924	1.0953	2.6924	4.0711	4.0711	4.7564	2.4188	3.0576	3.6945		1.7694	1.7694	2.4188	3.6945	3.0576	5.1041	3.7495	4.2847	5.1041	4.2847	3.7495	5.6483	4.9576	4.9576
H13	2.2014	2.8572	3.4743	1.0929	2.7612	2.7491	3.4647	4.2935	3.6945	3.7870	4.3488	1.7694		1.7779	3.0576	3.7870	2.5709	3.7495	2.1451	3.0286	4.2847	4.1114	3.0286	4.9576	4.5114	4.8491
H14	2.2014	2.8572	2.7612	1.0929	3.4743	3.4647	2.7491	4.2935	3.0576	2.5709	3.7870	1.7694	1.7779		3.6945	4.3488	3.7870	4.2847	3.0286	4.1114	3.7495	3.0286	2.1451	4.9576	4.8491	4.5114
H15	2.1717	3.5339	2.6924	2.6924	1.0953	4.0711	4.7564	4.0711	2.4188	3.6945	3.0576	2.4188	3.0576	3.6945		1.7694	1.7694	5.1041	4.2847	3.7495	5.6483	4.9576	4.9576	5.1041	3.7495	4.2847
H16	2.2014	2.8572	2.7612	3.4743	1.0929	3.4647	4.2935	2.7491	3.0576	3.7870	2.5709	3.6945	3.7870	4.3488	1.7694		1.7779	4.2847	4.1114	3.0286	4.9576	4.5114	4.8491	3.7495	2.1451	3.0286
H17	2.2014	2.8572	3.4743	2.7612	1.0929	2.7491	4.2935	3.4647	3.6945	4.3488	3.7870	3.0576	2.5709	3.7870	1.7694	1.7779		3.7495	3.0286	2.1451	4.9576	4.8491	4.5114	4.2847	3.0286	4.1114
H18	3.5339	2.1717	4.7564	4.0711	4.0711	1.0953	2.6924	2.6924	5.6483	4.9576	4.9576	5.1041	3.7495	4.2847	5.1041	4.2847	3.7495		1.7694	1.7694	2.4188	3.6945	3.0576	2.4188	3.0576	3.6945
H19	2.8572	2.2014	4.2935	2.7491	3.4647	1.0929	2.7612	3.4743	4.9576	4.5114	4.8491	3.7495	2.1451	3.0286	4.2847	4.1114	3.0286	1.7694		1.7779	3.0576	3.7870	2.5709	3.6945	3.7870	4.3488
H20	2.8572	2.2014	4.2935	3.4647	2.7491	1.0929	3.4743	2.7612	4.9576	4.8491	4.5114	4.2847	3.0286	4.1114	3.7495	3.0286	2.1451	1.7694	1.7779		3.6945	4.3488	3.7870	3.0576	2.5709	3.7870
H21	3.5339	2.1717	4.0711	4.0711	4.7564	2.6924	1.0953	2.6924	5.1041	3.7495	4.2847	5.1041	4.2847	3.7495	5.6483	4.9576	4.9576	2.4188	3.0576	3.6945		1.7694	1.7694	2.4188	3.6945	3.0576
H22	2.8572	2.2014	2.7491	3.4647	4.2935	3.4743	1.0929	2.7612	3.7495	2.1451	3.0286	4.2847	4.1114	3.0286	4.9576	4.5114	4.8491	3.6945	3.7870	4.3488	1.7694		1.7779	3.0576	3.7870	2.5709
H23	2.8572	2.2014	3.4647	2.7491	4.2935	2.7612	1.0929	3.4743	4.2847	3.0286	4.1114	3.7495	3.0286	2.1451	4.9576	4.8491	4.5114	3.0576	2.5709	3.7870	1.7694	1.7779		3.6945	4.3488	3.7870
H24	3.5339	2.1717	4.0711	4.7564	4.0711	2.6924	2.6924	1.0953	5.1041	4.2847	3.7495	5.6483	4.9576	4.9576	5.1041	3.7495	4.2847	2.4188	3.6945	3.0576	2.4188	3.0576	3.6945		1.7694	1.7694
H25	2.8572	2.2014	3.4647	4.2935	2.7491	2.7612	3.4743	1.0929	4.2847	4.1114	3.0286	4.9576	4.5114	4.8491	3.7495	2.1451	3.0286	3.0576	3.7870	2.5709	3.6945	3.7870	4.3488	1.7694		1.7779
H26	2.8572	2.2014	2.7491	4.2935	3.4647	3.4743	2.7612	1.0929	3.7495	3.0286	2.1451	4.9576	4.8491	4.5114	4.2847	3.0286	4.1114	3.6945	4.3488	3.7870	3.0576	2.5709	3.7870	1.7694	1.7779

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.503	C1	C2	C7	111.503
C1	C2	C8	111.503	C1	C3	H9	109.016
C1	C3	H10	111.494	C1	C3	H11	111.494
C1	C4	H12	109.016	C1	C4	H13	111.494
C1	C4	H14	111.494	C1	C5	H15	109.016
C1	C5	H16	111.494	C1	C5	H17	111.494
C2	C1	C3	111.503	C2	C1	C4	111.503
C2	C1	C5	111.503	C2	C6	H18	109.016
C2	C6	H19	111.494	C2	C6	H20	111.494
C2	C7	H21	109.016	C2	C7	H22	111.494
C2	C7	H23	111.494	C2	C8	H24	109.016
C2	C8	H25	111.494	C2	C8	H26	111.494
C3	C1	C4	107.365	C3	C1	C5	107.365
C4	C1	C5	107.365	C6	C2	C7	107.365
C6	C2	C8	107.365	C7	C2	C8	107.365
H9	C3	H10	107.923	H9	C3	H11	107.923
H10	C3	H11	108.860	H12	C4	H13	107.923
H12	C4	H14	107.923	H13	C4	H14	108.861
H15	C5	H16	107.923	H15	C5	H17	107.923
H16	C5	H17	108.861	H18	C6	H19	107.923
H18	C6	H20	107.923	H19	C6	H20	108.860
H21	C7	H22	107.923	H21	C7	H23	107.923
H22	C7	H23	108.861	H24	C8	H25	107.923
H24	C8	H26	107.923	H25	C8	H26	108.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	C	-0.506
4	C	-0.506
5	C	-0.506
6	C	-0.506
7	C	-0.506
8	C	-0.506
9	H	0.180
10	H	0.184
11	H	0.184
12	H	0.180
13	H	0.184
14	H	0.184
15	H	0.180
16	H	0.184
17	H	0.184
18	H	0.180
19	H	0.184
20	H	0.184
21	H	0.180
22	H	0.184
23	H	0.184
24	H	0.180
25	H	0.184
26	H	0.184

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	-55.768	0.000	0.000
y	0.000	-55.768	0.000
z	0.000	0.000	-55.498

Traceless
	x	y	z
x	-0.135	0.000	0.000
y	0.000	-0.135	0.000
z	0.000	0.000	0.271

Polar
3z²-r²	0.541
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	11.258	0.000	0.000
y	0.000	11.258	0.000
z	0.000	0.000	12.402

<r²> (average value of r²) Å²

<r²>	302.383
(<r²>)^1/2	17.389

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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