CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-315.074056
Energy at 298.15K
HF Energy	-314.821473
Nuclear repulsion energy	434.303455

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3140	3140	0.00
2	A_1g	3073	3073	0.00
3	A_1g	1579	1579	0.00
4	A_1g	1497	1497	0.00
5	A_1g	1315	1315	0.00
6	A_1g	893	893	0.00
7	A_1g	645	645	0.00
8	A_1g	392	392	0.00
9	A_1u	3158	3158	0.00
10	A_1u	1567	1567	0.00
11	A_1u	999	999	0.00
12	A_1u	282	282	0.00
13	A_1u	85i	85i	0.00
14	A_2g	3142	3142	0.00
15	A_2g	1536	1536	0.00
16	A_2g	987	987	0.00
17	A_2g	162	162	0.00
18	A_2u	3135	3135	170.88
19	A_2u	3063	3063	59.08
20	A_2u	1582	1582	29.53
21	A_2u	1475	1475	25.46
22	A_2u	1253	1253	31.39
23	A_2u	805	805	3.20
24	A_2u	497	497	0.15
25	E_g	3159	3159	0.00
25	E_g	3159	3159	0.00
26	E_g	3125	3125	0.00
26	E_g	3125	3125	0.00
27	E_g	3059	3059	0.00
27	E_g	3059	3059	0.00
28	E_g	1584	1584	0.00
28	E_g	1584	1584	0.00
29	E_g	1553	1553	0.00
29	E_g	1553	1553	0.00
30	E_g	1452	1452	0.00
30	E_g	1452	1452	0.00
31	E_g	1302	1302	0.00
31	E_g	1302	1302	0.00
32	E_g	1099	1099	0.00
32	E_g	1099	1099	0.00
33	E_g	949	949	0.00
33	E_g	949	949	0.00
34	E_g	484	484	0.00
34	E_g	484	484	0.00
35	E_g	393	393	0.00
35	E_g	393	393	0.00
36	E_g	237	237	0.00
36	E_g	237	237	0.00
37	E_u	3154	3154	119.99
37	E_u	3154	3154	120.03
38	E_u	3129	3129	3.45
38	E_u	3129	3129	3.47
39	E_u	3061	3061	46.01
39	E_u	3061	3061	45.93
40	E_u	1569	1569	11.60
40	E_u	1569	1569	11.61
41	E_u	1549	1549	1.21
41	E_u	1549	1549	1.21
42	E_u	1463	1463	15.53
42	E_u	1463	1463	15.53
43	E_u	1241	1241	7.51
43	E_u	1241	1241	7.51
44	E_u	1051	1051	0.52
44	E_u	1051	1051	0.52
45	E_u	955	955	0.87
45	E_u	955	955	0.87
46	E_u	397	397	0.10
46	E_u	397	397	0.10
47	E_u	310	310	0.00
47	E_u	310	310	0.00
48	E_u	245	245	0.02
48	E_u	245	245	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54562.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 54562.8 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/6-31G

A	B	C
0.07647	0.05446	0.05446

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.445	1.364
C4	-1.251	-0.722	1.364
C5	1.251	-0.722	1.364
C6	0.000	-1.445	-1.364
C7	-1.251	0.722	-1.364
C8	1.251	0.722	-1.364
H9	0.000	1.405	2.460
H10	-0.888	2.006	1.056
H11	0.888	2.006	1.056
H12	-1.217	-0.702	2.460
H13	-1.294	-1.772	1.056
H14	-2.181	-0.234	1.056
H15	1.217	-0.702	2.460
H16	2.181	-0.234	1.056
H17	1.294	-1.772	1.056
H18	0.000	-1.405	-2.460
H19	-0.888	-2.006	-1.056
H20	0.888	-2.006	-1.056
H21	-1.217	0.702	-2.460
H22	-1.294	1.772	-1.056
H23	-2.181	0.234	-1.056
H24	1.217	0.702	-2.460
H25	2.181	0.234	-1.056
H26	1.294	1.772	-1.056

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		1.5942	1.5522	1.5522	1.5522	2.5998	2.5998	2.5998	2.1770	2.2088	2.2088	2.1770	2.2088	2.2088	2.1770	2.2088	2.2088	3.5473	2.8714	2.8714	3.5473	2.8714	2.8714	3.5473	2.8714	2.8714
C2	1.5942		2.5998	2.5998	2.5998	1.5522	1.5522	1.5522	3.5473	2.8714	2.8714	3.5473	2.8714	2.8714	3.5473	2.8714	2.8714	2.1770	2.2088	2.2088	2.1770	2.2088	2.2088	2.1770	2.2088	2.2088
C3	1.5522	2.5998		2.5027	2.5027	3.9743	3.0873	3.0873	1.0967	1.0944	1.0944	2.7005	3.4806	2.7699	2.7005	2.7699	3.4806	4.7693	4.3073	4.3073	4.0812	2.7633	3.4754	4.0812	3.4754	2.7633
C4	1.5522	2.5998	2.5027		2.5027	3.0873	3.0873	3.9743	2.7005	2.7699	3.4806	1.0967	1.0944	1.0944	2.7005	3.4806	2.7699	4.0812	2.7633	3.4754	4.0812	3.4754	2.7633	4.7693	4.3073	4.3073
C5	1.5522	2.5998	2.5027	2.5027		3.0873	3.9743	3.0873	2.7005	3.4806	2.7699	2.7005	2.7699	3.4806	1.0967	1.0944	1.0944	4.0812	3.4754	2.7633	4.7693	4.3073	4.3073	4.0812	2.7633	3.4754
C6	2.5998	1.5522	3.9743	3.0873	3.0873		2.5027	2.5027	4.7693	4.3073	4.3073	4.0812	2.7633	3.4754	4.0812	3.4754	2.7633	1.0967	1.0944	1.0944	2.7005	3.4806	2.7699	2.7005	2.7699	3.4806
C7	2.5998	1.5522	3.0873	3.0873	3.9743	2.5027		2.5027	4.0812	2.7633	3.4754	4.0812	3.4754	2.7633	4.7693	4.3073	4.3073	2.7005	2.7699	3.4806	1.0967	1.0944	1.0944	2.7005	3.4806	2.7699
C8	2.5998	1.5522	3.0873	3.9743	3.0873	2.5027	2.5027		4.0812	3.4754	2.7633	4.7693	4.3073	4.3073	4.0812	2.7633	3.4754	2.7005	3.4806	2.7699	2.7005	2.7699	3.4806	1.0967	1.0944	1.0944
H9	2.1770	3.5473	1.0967	2.7005	2.7005	4.7693	4.0812	4.0812		1.7667	1.7667	2.4334	3.7062	3.0686	2.4334	3.0686	3.7062	5.6660	4.9783	4.9783	5.1169	3.7642	4.2998	5.1169	4.2998	3.7642
H10	2.2088	2.8714	1.0944	2.7699	3.4806	4.3073	2.7633	3.4754	1.7667		1.7752	3.0686	3.7995	2.5870	3.7062	3.7995	4.3622	4.9783	4.5338	4.8689	3.7642	2.1629	3.0447	4.2998	4.1248	3.0447
H11	2.2088	2.8714	1.0944	3.4806	2.7699	4.3073	3.4754	2.7633	1.7667	1.7752		3.7062	4.3622	3.7995	3.0686	2.5870	3.7995	4.9783	4.8689	4.5338	4.2998	3.0447	4.1248	3.7642	3.0447	2.1629
H12	2.1770	3.5473	2.7005	1.0967	2.7005	4.0812	4.0812	4.7693	2.4334	3.0686	3.7062		1.7667	1.7667	2.4334	3.7062	3.0686	5.1169	3.7642	4.2998	5.1169	4.2998	3.7642	5.6660	4.9783	4.9783
H13	2.2088	2.8714	3.4806	1.0944	2.7699	2.7633	3.4754	4.3073	3.7062	3.7995	4.3622	1.7667		1.7752	3.0686	3.7995	2.5870	3.7642	2.1629	3.0447	4.2998	4.1248	3.0447	4.9783	4.5338	4.8689
H14	2.2088	2.8714	2.7699	1.0944	3.4806	3.4754	2.7633	4.3073	3.0686	2.5870	3.7995	1.7667	1.7752		3.7062	4.3622	3.7995	4.2998	3.0447	4.1248	3.7642	3.0447	2.1629	4.9783	4.8689	4.5338
H15	2.1770	3.5473	2.7005	2.7005	1.0967	4.0812	4.7693	4.0812	2.4334	3.7062	3.0686	2.4334	3.0686	3.7062		1.7667	1.7667	5.1169	4.2998	3.7642	5.6660	4.9783	4.9783	5.1169	3.7642	4.2998
H16	2.2088	2.8714	2.7699	3.4806	1.0944	3.4754	4.3073	2.7633	3.0686	3.7995	2.5870	3.7062	3.7995	4.3622	1.7667		1.7752	4.2998	4.1248	3.0447	4.9783	4.5338	4.8689	3.7642	2.1629	3.0447
H17	2.2088	2.8714	3.4806	2.7699	1.0944	2.7633	4.3073	3.4754	3.7062	4.3622	3.7995	3.0686	2.5870	3.7995	1.7667	1.7752		3.7642	3.0447	2.1629	4.9783	4.8689	4.5338	4.2998	3.0447	4.1248
H18	3.5473	2.1770	4.7693	4.0812	4.0812	1.0967	2.7005	2.7005	5.6660	4.9783	4.9783	5.1169	3.7642	4.2998	5.1169	4.2998	3.7642		1.7667	1.7667	2.4334	3.7062	3.0686	2.4334	3.0686	3.7062
H19	2.8714	2.2088	4.3073	2.7633	3.4754	1.0944	2.7699	3.4806	4.9783	4.5338	4.8689	3.7642	2.1629	3.0447	4.2998	4.1248	3.0447	1.7667		1.7752	3.0686	3.7995	2.5870	3.7062	3.7995	4.3622
H20	2.8714	2.2088	4.3073	3.4754	2.7633	1.0944	3.4806	2.7699	4.9783	4.8689	4.5338	4.2998	3.0447	4.1248	3.7642	3.0447	2.1629	1.7667	1.7752		3.7062	4.3622	3.7995	3.0686	2.5870	3.7995
H21	3.5473	2.1770	4.0812	4.0812	4.7693	2.7005	1.0967	2.7005	5.1169	3.7642	4.2998	5.1169	4.2998	3.7642	5.6660	4.9783	4.9783	2.4334	3.0686	3.7062		1.7667	1.7667	2.4334	3.7062	3.0686
H22	2.8714	2.2088	2.7633	3.4754	4.3073	3.4806	1.0944	2.7699	3.7642	2.1629	3.0447	4.2998	4.1248	3.0447	4.9783	4.5338	4.8689	3.7062	3.7995	4.3622	1.7667		1.7752	3.0686	3.7995	2.5870
H23	2.8714	2.2088	3.4754	2.7633	4.3073	2.7699	1.0944	3.4806	4.2998	3.0447	4.1248	3.7642	3.0447	2.1629	4.9783	4.8689	4.5338	3.0686	2.5870	3.7995	1.7667	1.7752		3.7062	4.3622	3.7995
H24	3.5473	2.1770	4.0812	4.7693	4.0812	2.7005	2.7005	1.0967	5.1169	4.2998	3.7642	5.6660	4.9783	4.9783	5.1169	3.7642	4.2998	2.4334	3.7062	3.0686	2.4334	3.0686	3.7062		1.7667	1.7667
H25	2.8714	2.2088	3.4754	4.3073	2.7633	2.7699	3.4806	1.0944	4.2998	4.1248	3.0447	4.9783	4.5338	4.8689	3.7642	2.1629	3.0447	3.0686	3.7995	2.5870	3.7062	3.7995	4.3622	1.7667		1.7752
H26	2.8714	2.2088	2.7633	4.3073	3.4754	3.4806	2.7699	1.0944	3.7642	3.0447	2.1629	4.9783	4.8689	4.5338	4.2998	3.0447	4.1248	3.7062	4.3622	3.7995	3.0686	2.5870	3.7995	1.7667	1.7752

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.426	C1	C2	C7	111.426
C1	C2	C8	111.426	C1	C3	H9	109.335
C1	C3	H10	111.984	C1	C3	H11	111.984
C1	C4	H12	109.335	C1	C4	H13	111.984
C1	C4	H14	111.984	C1	C5	H15	109.335
C1	C5	H16	111.984	C1	C5	H17	111.984
C2	C1	C3	111.426	C2	C1	C4	111.426
C2	C1	C5	111.426	C2	C6	H18	109.335
C2	C6	H19	111.984	C2	C6	H20	111.984
C2	C7	H21	109.335	C2	C7	H22	111.984
C2	C7	H23	111.984	C2	C8	H24	109.335
C2	C8	H25	111.984	C2	C8	H26	111.984
C3	C1	C4	107.448	C3	C1	C5	107.448
C4	C1	C5	107.448	C6	C2	C7	107.448
C6	C2	C8	107.448	C7	C2	C8	107.448
H9	C3	H10	107.475	H9	C3	H11	107.475
H10	C3	H11	108.388	H12	C4	H13	107.475
H12	C4	H14	107.475	H13	C4	H14	108.388
H15	C5	H16	107.475	H15	C5	H17	107.475
H16	C5	H17	108.388	H18	C6	H19	107.475
H18	C6	H20	107.475	H19	C6	H20	108.388
H21	C7	H22	107.475	H21	C7	H23	107.475
H22	C7	H23	108.388	H24	C8	H25	107.475
H24	C8	H26	107.475	H25	C8	H26	108.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	-0.406
4	C	-0.406
5	C	-0.406
6	C	-0.406
7	C	-0.406
8	C	-0.406
9	H	0.128
10	H	0.133
11	H	0.133
12	H	0.128
13	H	0.133
14	H	0.133
15	H	0.128
16	H	0.133
17	H	0.133
18	H	0.128
19	H	0.133
20	H	0.133
21	H	0.128
22	H	0.133
23	H	0.133
24	H	0.128
25	H	0.133
26	H	0.133

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	-56.002	0.000	0.000
y	0.000	-56.002	0.000
z	0.000	0.000	-55.845

Traceless
	x	y	z
x	-0.078	0.000	0.000
y	0.000	-0.078	0.000
z	0.000	0.000	0.156

Polar
3z²-r²	0.312
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	11.871	0.000	0.000
y	0.000	11.871	0.000
z	0.000	0.000	13.031

<r²> (average value of r²) Å²

<r²>	303.998
(<r²>)^1/2	17.436

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

using model chemistry: B2PLYP/6-31G

States and conformations

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

using model chemistry: B2PLYP/6-31G

States and conformations

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