CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-315.812162
Energy at 298.15K
HF Energy	-315.812162
Nuclear repulsion energy	436.081789

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3098	2984	0.00
2	A_1g	3047	2936	0.00
3	A_1g	1526	1470	0.00
4	A_1g	1446	1393	0.00
5	A_1g	1269	1223	0.00
6	A_1g	870	838	0.00
7	A_1g	638	615	0.00
8	A_1g	374	361	0.00
9	A_1u	3113	2999	0.00
10	A_1u	1505	1450	0.00
11	A_1u	966	930	0.00
12	A_1u	264	255	0.00
13	A_1u	70i	67i	0.00
14	A_2g	3097	2984	0.00
15	A_2g	1478	1424	0.00
16	A_2g	955	920	0.00
17	A_2g	171	165	0.00
18	A_2u	3093	2980	161.28
19	A_2u	3037	2925	49.27
20	A_2u	1529	1473	27.36
21	A_2u	1426	1374	29.60
22	A_2u	1210	1166	26.27
23	A_2u	797	768	2.28
24	A_2u	487	469	0.00
25	E_g	3113	2999	0.00
25	E_g	3113	2999	0.00
26	E_g	3084	2972	0.00
26	E_g	3084	2972	0.00
27	E_g	3031	2920	0.00
27	E_g	3031	2920	0.00
28	E_g	1526	1470	0.00
28	E_g	1526	1470	0.00
29	E_g	1496	1442	0.00
29	E_g	1496	1442	0.00
30	E_g	1400	1348	0.00
30	E_g	1400	1348	0.00
31	E_g	1265	1219	0.00
31	E_g	1265	1219	0.00
32	E_g	1066	1027	0.00
32	E_g	1066	1027	0.00
33	E_g	926	892	0.00
33	E_g	926	892	0.00
34	E_g	471	454	0.00
34	E_g	471	454	0.00
35	E_g	378	364	0.00
35	E_g	378	364	0.00
36	E_g	243	234	0.00
36	E_g	243	234	0.00
37	E_u	3108	2995	116.46
37	E_u	3108	2995	116.46
38	E_u	3088	2975	1.26
38	E_u	3088	2975	1.26
39	E_u	3034	2923	42.72
39	E_u	3034	2923	42.72
40	E_u	1511	1455	11.99
40	E_u	1511	1455	12.00
41	E_u	1492	1437	0.74
41	E_u	1492	1437	0.74
42	E_u	1409	1358	15.14
42	E_u	1409	1358	15.14
43	E_u	1202	1158	6.84
43	E_u	1202	1158	6.84
44	E_u	1017	980	0.54
44	E_u	1017	980	0.54
45	E_u	931	897	0.44
45	E_u	931	897	0.44
46	E_u	388	374	0.01
46	E_u	388	374	0.01
47	E_u	293	283	0.00
47	E_u	293	283	0.00
48	E_u	255	245	0.02
48	E_u	255	245	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53390.7 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 51436.6 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 B3LYPultrafine/TZVP

A	B	C
0.07730	0.05483	0.05483

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
C3	0.000	1.436	1.361
C4	-1.243	-0.718	1.361
C5	1.243	-0.718	1.361
C6	0.000	-1.436	-1.361
C7	-1.243	0.718	-1.361
C8	1.243	0.718	-1.361
H9	0.000	1.400	2.453
H10	-0.883	2.000	1.057
H11	0.883	2.000	1.057
H12	-1.212	-0.700	2.453
H13	-1.290	-1.765	1.057
H14	-2.173	-0.235	1.057
H15	1.212	-0.700	2.453
H16	2.173	-0.235	1.057
H17	1.290	-1.765	1.057
H18	0.000	-1.400	-2.453
H19	-0.883	-2.000	-1.057
H20	0.883	-2.000	-1.057
H21	-1.212	0.700	-2.453
H22	-1.290	1.765	-1.057
H23	-2.173	0.235	-1.057
H24	1.212	0.700	-2.453
H25	2.173	0.235	-1.057
H26	1.290	1.765	-1.057

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		1.5907	1.5432	1.5431	1.5431	2.5904	2.5904	2.5904	2.1694	2.2016	2.2016	2.1694	2.2016	2.2016	2.1694	2.2016	2.2016	3.5369	2.8653	2.8653	3.5369	2.8653	2.8653	3.5369	2.8653	2.8653
C2	1.5907		2.5904	2.5904	2.5904	1.5432	1.5431	1.5431	3.5369	2.8653	2.8653	3.5369	2.8653	2.8653	3.5369	2.8653	2.8653	2.1694	2.2016	2.2016	2.1694	2.2016	2.2016	2.1694	2.2016	2.2016
C3	1.5432	2.5904		2.4869	2.4869	3.9564	3.0771	3.0771	1.0927	1.0909	1.0909	2.6875	3.4640	2.7581	2.6875	2.7581	3.4640	4.7522	4.2929	4.2929	4.0688	2.7603	3.4658	4.0688	3.4658	2.7603
C4	1.5431	2.5904	2.4869		2.4869	3.0771	3.0771	3.9564	2.6875	2.7581	3.4640	1.0927	1.0909	1.0909	2.6875	3.4640	2.7581	4.0688	2.7603	3.4658	4.0688	3.4658	2.7603	4.7522	4.2929	4.2929
C5	1.5431	2.5904	2.4869	2.4869		3.0771	3.9564	3.0771	2.6875	3.4640	2.7581	2.6875	2.7581	3.4640	1.0927	1.0909	1.0909	4.0688	3.4658	2.7603	4.7522	4.2929	4.2929	4.0688	2.7603	3.4658
C6	2.5904	1.5432	3.9564	3.0771	3.0771		2.4869	2.4869	4.7522	4.2929	4.2929	4.0688	2.7603	3.4658	4.0688	3.4658	2.7603	1.0927	1.0909	1.0909	2.6875	3.4640	2.7581	2.6875	2.7581	3.4640
C7	2.5904	1.5431	3.0771	3.0771	3.9564	2.4869		2.4869	4.0688	2.7603	3.4658	4.0688	3.4658	2.7603	4.7522	4.2929	4.2929	2.6875	2.7581	3.4640	1.0927	1.0909	1.0909	2.6875	3.4640	2.7581
C8	2.5904	1.5431	3.0771	3.9564	3.0771	2.4869	2.4869		4.0688	3.4658	2.7603	4.7522	4.2929	4.2929	4.0688	2.7603	3.4658	2.6875	3.4640	2.7581	2.6875	2.7581	3.4640	1.0927	1.0909	1.0909
H9	2.1694	3.5369	1.0927	2.6875	2.6875	4.7522	4.0688	4.0688		1.7573	1.7573	2.4242	3.6912	3.0567	2.4242	3.0567	3.6912	5.6482	4.9654	4.9654	5.1016	3.7574	4.2896	5.1016	4.2896	3.7574
H10	2.2016	2.8653	1.0909	2.7581	3.4640	4.2929	2.7603	3.4658	1.7573		1.7663	3.0567	3.7862	2.5803	3.6912	3.7862	4.3466	4.9654	4.5237	4.8563	3.7574	2.1659	3.0412	4.2896	4.1142	3.0412
H11	2.2016	2.8653	1.0909	3.4640	2.7581	4.2929	3.4658	2.7603	1.7573	1.7663		3.6912	4.3466	3.7862	3.0567	2.5803	3.7862	4.9654	4.8563	4.5237	4.2896	3.0412	4.1142	3.7574	3.0412	2.1659
H12	2.1694	3.5369	2.6875	1.0927	2.6875	4.0688	4.0688	4.7522	2.4242	3.0567	3.6912		1.7573	1.7573	2.4242	3.6912	3.0567	5.1016	3.7574	4.2896	5.1016	4.2896	3.7574	5.6482	4.9654	4.9654
H13	2.2016	2.8653	3.4640	1.0909	2.7581	2.7603	3.4658	4.2929	3.6912	3.7862	4.3466	1.7573		1.7663	3.0567	3.7862	2.5803	3.7574	2.1659	3.0412	4.2896	4.1142	3.0412	4.9654	4.5237	4.8563
H14	2.2016	2.8653	2.7581	1.0909	3.4640	3.4658	2.7603	4.2929	3.0567	2.5803	3.7862	1.7573	1.7663		3.6912	4.3466	3.7862	4.2896	3.0412	4.1142	3.7574	3.0412	2.1659	4.9654	4.8563	4.5237
H15	2.1694	3.5369	2.6875	2.6875	1.0927	4.0688	4.7522	4.0688	2.4242	3.6912	3.0567	2.4242	3.0567	3.6912		1.7573	1.7573	5.1016	4.2896	3.7574	5.6482	4.9654	4.9654	5.1016	3.7574	4.2896
H16	2.2016	2.8653	2.7581	3.4640	1.0909	3.4658	4.2929	2.7603	3.0567	3.7862	2.5803	3.6912	3.7862	4.3466	1.7573		1.7663	4.2896	4.1142	3.0412	4.9654	4.5237	4.8563	3.7574	2.1659	3.0412
H17	2.2016	2.8653	3.4640	2.7581	1.0909	2.7603	4.2929	3.4658	3.6912	4.3466	3.7862	3.0567	2.5803	3.7862	1.7573	1.7663		3.7574	3.0412	2.1659	4.9654	4.8563	4.5237	4.2896	3.0412	4.1142
H18	3.5369	2.1694	4.7522	4.0688	4.0688	1.0927	2.6875	2.6875	5.6482	4.9654	4.9654	5.1016	3.7574	4.2896	5.1016	4.2896	3.7574		1.7573	1.7573	2.4242	3.6912	3.0567	2.4242	3.0567	3.6912
H19	2.8653	2.2016	4.2929	2.7603	3.4658	1.0909	2.7581	3.4640	4.9654	4.5237	4.8563	3.7574	2.1659	3.0412	4.2896	4.1142	3.0412	1.7573		1.7663	3.0567	3.7862	2.5803	3.6912	3.7862	4.3466
H20	2.8653	2.2016	4.2929	3.4658	2.7603	1.0909	3.4640	2.7581	4.9654	4.8563	4.5237	4.2896	3.0412	4.1142	3.7574	3.0412	2.1659	1.7573	1.7663		3.6912	4.3466	3.7862	3.0567	2.5803	3.7862
H21	3.5369	2.1694	4.0688	4.0688	4.7522	2.6875	1.0927	2.6875	5.1016	3.7574	4.2896	5.1016	4.2896	3.7574	5.6482	4.9654	4.9654	2.4242	3.0567	3.6912		1.7573	1.7573	2.4242	3.6912	3.0567
H22	2.8653	2.2016	2.7603	3.4658	4.2929	3.4640	1.0909	2.7581	3.7574	2.1659	3.0412	4.2896	4.1142	3.0412	4.9654	4.5237	4.8563	3.6912	3.7862	4.3466	1.7573		1.7663	3.0567	3.7862	2.5803
H23	2.8653	2.2016	3.4658	2.7603	4.2929	2.7581	1.0909	3.4640	4.2896	3.0412	4.1142	3.7574	3.0412	2.1659	4.9654	4.8563	4.5237	3.0567	2.5803	3.7862	1.7573	1.7663		3.6912	4.3466	3.7862
H24	3.5369	2.1694	4.0688	4.7522	4.0688	2.6875	2.6875	1.0927	5.1016	4.2896	3.7574	5.6482	4.9654	4.9654	5.1016	3.7574	4.2896	2.4242	3.6912	3.0567	2.4242	3.0567	3.6912		1.7573	1.7573
H25	2.8653	2.2016	3.4658	4.2929	2.7603	2.7581	3.4640	1.0909	4.2896	4.1142	3.0412	4.9654	4.5237	4.8563	3.7574	2.1659	3.0412	3.0567	3.7862	2.5803	3.6912	3.7862	4.3466	1.7573		1.7663
H26	2.8653	2.2016	2.7603	4.2929	3.4658	3.4640	2.7581	1.0909	3.7574	3.0412	2.1659	4.9654	4.8563	4.5237	4.2896	3.0412	4.1142	3.6912	4.3466	3.7862	3.0567	2.5803	3.7862	1.7573	1.7663

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.495	C1	C2	C7	111.495
C1	C2	C8	111.495	C1	C3	H9	109.596
C1	C3	H10	112.265	C1	C3	H11	112.265
C1	C4	H12	109.596	C1	C4	H13	112.265
C1	C4	H14	112.265	C1	C5	H15	109.596
C1	C5	H16	112.265	C1	C5	H17	112.265
C2	C1	C3	111.495	C2	C1	C4	111.495
C2	C1	C5	111.495	C2	C6	H18	109.596
C2	C6	H19	112.265	C2	C6	H20	112.265
C2	C7	H21	109.596	C2	C7	H22	112.265
C2	C7	H23	112.265	C2	C8	H24	109.596
C2	C8	H25	112.265	C2	C8	H26	112.265
C3	C1	C4	107.373	C3	C1	C5	107.373
C4	C1	C5	107.373	C6	C2	C7	107.373
C6	C2	C8	107.373	C7	C2	C8	107.373
H9	C3	H10	107.175	H9	C3	H11	107.175
H10	C3	H11	108.111	H12	C4	H13	107.175
H12	C4	H14	107.175	H13	C4	H14	108.111
H15	C5	H16	107.175	H15	C5	H17	107.175
H16	C5	H17	108.111	H18	C6	H19	107.175
H18	C6	H20	107.175	H19	C6	H20	108.111
H21	C7	H22	107.175	H21	C7	H23	107.175
H22	C7	H23	108.111	H24	C8	H25	107.175
H24	C8	H26	107.175	H25	C8	H26	108.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	0.097
3	C	-0.405
4	C	-0.405
5	C	-0.405
6	C	-0.405
7	C	-0.405
8	C	-0.405
9	H	0.123
10	H	0.124
11	H	0.124
12	H	0.123
13	H	0.124
14	H	0.124
15	H	0.123
16	H	0.124
17	H	0.124
18	H	0.123
19	H	0.124
20	H	0.124
21	H	0.123
22	H	0.124
23	H	0.124
24	H	0.123
25	H	0.124
26	H	0.124

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	-56.560	0.000	0.000
y	0.000	-56.560	0.000
z	0.000	0.000	-56.237

Traceless
	x	y	z
x	-0.161	0.000	0.000
y	0.000	-0.161	0.000
z	0.000	0.000	0.322

Polar
3z²-r²	0.644
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	13.931	0.000	0.000
y	0.000	13.931	0.000
z	0.000	0.000	15.005

<r²> (average value of r²) Å²

<r²>	302.334
(<r²>)^1/2	17.388

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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