CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-315.733997
Energy at 298.15K
HF Energy	-315.733997
Nuclear repulsion energy	434.801514

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3108	2992	0.00
2	A_1g	3053	2939	0.00
3	A_1g	1527	1470	0.00
4	A_1g	1448	1394	0.00
5	A_1g	1270	1223	0.00
6	A_1g	874	842	0.00
7	A_1g	639	615	0.00
8	A_1g	377	363	0.00
9	A_1u	3124	3008	0.00
10	A_1u	1506	1450	0.00
11	A_1u	963	927	0.00
12	A_1u	266	256	0.00
13	A_1u	75i	72i	0.00
14	A_2g	3108	2992	0.00
15	A_2g	1478	1423	0.00
16	A_2g	951	916	0.00
17	A_2g	171	165	0.00
18	A_2u	3104	2988	173.92
19	A_2u	3042	2928	61.42
20	A_2u	1531	1474	28.21
21	A_2u	1427	1374	28.21
22	A_2u	1207	1162	25.26
23	A_2u	797	767	2.09
24	A_2u	490	471	0.01
25	E_g	3124	3007	0.00
25	E_g	3124	3007	0.00
26	E_g	3095	2980	0.00
26	E_g	3095	2980	0.00
27	E_g	3036	2923	0.00
27	E_g	3036	2923	0.00
28	E_g	1528	1471	0.00
28	E_g	1528	1471	0.00
29	E_g	1496	1441	0.00
29	E_g	1496	1441	0.00
30	E_g	1401	1348	0.00
30	E_g	1401	1348	0.00
31	E_g	1265	1217	0.00
31	E_g	1265	1217	0.00
32	E_g	1064	1024	0.00
32	E_g	1064	1024	0.00
33	E_g	927	892	0.00
33	E_g	927	892	0.00
34	E_g	470	453	0.00
34	E_g	470	453	0.00
35	E_g	380	366	0.00
35	E_g	380	366	0.00
36	E_g	243	234	0.00
36	E_g	243	234	0.00
37	E_u	3119	3003	125.04
37	E_u	3119	3003	125.04
38	E_u	3098	2982	1.45
38	E_u	3098	2982	1.45
39	E_u	3039	2926	56.57
39	E_u	3039	2926	56.57
40	E_u	1511	1455	13.06
40	E_u	1511	1455	13.07
41	E_u	1492	1436	0.73
41	E_u	1492	1436	0.73
42	E_u	1410	1358	14.40
42	E_u	1410	1358	14.40
43	E_u	1202	1157	6.27
43	E_u	1202	1157	6.27
44	E_u	1015	978	0.50
44	E_u	1015	978	0.50
45	E_u	932	898	0.41
45	E_u	932	898	0.41
46	E_u	389	374	0.01
46	E_u	389	374	0.01
47	E_u	294	283	0.00
47	E_u	294	283	0.00
48	E_u	257	248	0.02
48	E_u	257	248	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53478.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 51484.1 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/6-31+G**

A	B	C
0.07690	0.05449	0.05449

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

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	1.439	1.365
C4	-1.247	-0.720	1.365
C5	1.247	-0.720	1.365
C6	0.000	-1.439	-1.365
C7	-1.247	0.720	-1.365
C8	1.247	0.720	-1.365
H9	0.000	1.403	2.461
H10	-0.886	2.006	1.062
H11	0.886	2.006	1.062
H12	-1.215	-0.701	2.461
H13	-1.294	-1.770	1.062
H14	-2.180	-0.236	1.062
H15	1.215	-0.701	2.461
H16	2.180	-0.236	1.062
H17	1.294	-1.770	1.062
H18	0.000	-1.403	-2.461
H19	-0.886	-2.006	-1.062
H20	0.886	-2.006	-1.062
H21	-1.215	0.701	-2.461
H22	-1.294	1.770	-1.062
H23	-2.180	0.236	-1.062
H24	1.215	0.701	-2.461
H25	2.180	0.236	-1.062
H26	1.294	1.770	-1.062

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		1.5945	1.5475	1.5475	1.5475	2.5979	2.5979	2.5979	2.1759	2.2085	2.2085	2.1759	2.2085	2.2085	2.1759	2.2085	2.2085	3.5471	2.8747	2.8747	3.5471	2.8747	2.8747	3.5471	2.8747	2.8747
C2	1.5945		2.5979	2.5979	2.5979	1.5475	1.5475	1.5475	3.5471	2.8747	2.8747	3.5471	2.8747	2.8747	3.5471	2.8747	2.8747	2.1759	2.2085	2.2085	2.1759	2.2085	2.2085	2.1759	2.2085	2.2085
C3	1.5475	2.5979		2.4932	2.4932	3.9680	3.0870	3.0870	1.0960	1.0942	1.0942	2.6941	3.4738	2.7660	2.6941	2.7660	3.4738	4.7662	4.3065	4.3065	4.0817	2.7706	3.4774	4.0817	3.4774	2.7706
C4	1.5475	2.5979	2.4932		2.4932	3.0870	3.0870	3.9680	2.6941	2.7660	3.4738	1.0960	1.0942	1.0942	2.6941	3.4738	2.7660	4.0817	2.7706	3.4774	4.0817	3.4774	2.7706	4.7662	4.3065	4.3065
C5	1.5475	2.5979	2.4932	2.4932		3.0870	3.9680	3.0870	2.6941	3.4738	2.7660	2.6941	2.7660	3.4738	1.0960	1.0942	1.0942	4.0817	3.4774	2.7706	4.7662	4.3065	4.3065	4.0817	2.7706	3.4774
C6	2.5979	1.5475	3.9680	3.0870	3.0870		2.4932	2.4932	4.7662	4.3065	4.3065	4.0817	2.7706	3.4774	4.0817	3.4774	2.7706	1.0960	1.0942	1.0942	2.6941	3.4738	2.7660	2.6941	2.7660	3.4738
C7	2.5979	1.5475	3.0870	3.0870	3.9680	2.4932		2.4932	4.0817	2.7706	3.4774	4.0817	3.4774	2.7706	4.7662	4.3065	4.3065	2.6941	2.7660	3.4738	1.0960	1.0942	1.0942	2.6941	3.4738	2.7660
C8	2.5979	1.5475	3.0870	3.9680	3.0870	2.4932	2.4932		4.0817	3.4774	2.7706	4.7662	4.3065	4.3065	4.0817	2.7706	3.4774	2.6941	3.4738	2.7660	2.6941	2.7660	3.4738	1.0960	1.0942	1.0942
H9	2.1759	3.5471	1.0960	2.6941	2.6941	4.7662	4.0817	4.0817		1.7622	1.7622	2.4293	3.7009	3.0649	2.4293	3.0649	3.7009	5.6649	4.9810	4.9810	5.1176	3.7709	4.3038	5.1176	4.3038	3.7709
H10	2.2085	2.8747	1.0942	2.7660	3.4738	4.3065	2.7706	3.4774	1.7622		1.7713	3.0649	3.7977	2.5885	3.7009	3.7977	4.3598	4.9810	4.5391	4.8725	3.7709	2.1755	3.0525	4.3038	4.1280	3.0525
H11	2.2085	2.8747	1.0942	3.4738	2.7660	4.3065	3.4774	2.7706	1.7622	1.7713		3.7009	4.3598	3.7977	3.0649	2.5885	3.7977	4.9810	4.8725	4.5391	4.3038	3.0525	4.1280	3.7709	3.0525	2.1755
H12	2.1759	3.5471	2.6941	1.0960	2.6941	4.0817	4.0817	4.7662	2.4293	3.0649	3.7009		1.7622	1.7622	2.4293	3.7009	3.0649	5.1176	3.7709	4.3038	5.1176	4.3038	3.7709	5.6649	4.9810	4.9810
H13	2.2085	2.8747	3.4738	1.0942	2.7660	2.7706	3.4774	4.3065	3.7009	3.7977	4.3598	1.7622		1.7713	3.0649	3.7977	2.5885	3.7709	2.1755	3.0525	4.3038	4.1280	3.0525	4.9810	4.5391	4.8725
H14	2.2085	2.8747	2.7660	1.0942	3.4738	3.4774	2.7706	4.3065	3.0649	2.5885	3.7977	1.7622	1.7713		3.7009	4.3598	3.7977	4.3038	3.0525	4.1280	3.7709	3.0525	2.1755	4.9810	4.8725	4.5391
H15	2.1759	3.5471	2.6941	2.6941	1.0960	4.0817	4.7662	4.0817	2.4293	3.7009	3.0649	2.4293	3.0649	3.7009		1.7622	1.7622	5.1176	4.3038	3.7709	5.6649	4.9810	4.9810	5.1176	3.7709	4.3038
H16	2.2085	2.8747	2.7660	3.4738	1.0942	3.4774	4.3065	2.7706	3.0649	3.7977	2.5885	3.7009	3.7977	4.3598	1.7622		1.7713	4.3038	4.1280	3.0525	4.9810	4.5391	4.8725	3.7709	2.1755	3.0525
H17	2.2085	2.8747	3.4738	2.7660	1.0942	2.7706	4.3065	3.4774	3.7009	4.3598	3.7977	3.0649	2.5885	3.7977	1.7622	1.7713		3.7709	3.0525	2.1755	4.9810	4.8725	4.5391	4.3038	3.0525	4.1280
H18	3.5471	2.1759	4.7662	4.0817	4.0817	1.0960	2.6941	2.6941	5.6649	4.9810	4.9810	5.1176	3.7709	4.3038	5.1176	4.3038	3.7709		1.7622	1.7622	2.4293	3.7009	3.0649	2.4293	3.0649	3.7009
H19	2.8747	2.2085	4.3065	2.7706	3.4774	1.0942	2.7660	3.4738	4.9810	4.5391	4.8725	3.7709	2.1755	3.0525	4.3038	4.1280	3.0525	1.7622		1.7713	3.0649	3.7977	2.5885	3.7009	3.7977	4.3598
H20	2.8747	2.2085	4.3065	3.4774	2.7706	1.0942	3.4738	2.7660	4.9810	4.8725	4.5391	4.3038	3.0525	4.1280	3.7709	3.0525	2.1755	1.7622	1.7713		3.7009	4.3598	3.7977	3.0649	2.5885	3.7977
H21	3.5471	2.1759	4.0817	4.0817	4.7662	2.6941	1.0960	2.6941	5.1176	3.7709	4.3038	5.1176	4.3038	3.7709	5.6649	4.9810	4.9810	2.4293	3.0649	3.7009		1.7622	1.7622	2.4293	3.7009	3.0649
H22	2.8747	2.2085	2.7706	3.4774	4.3065	3.4738	1.0942	2.7660	3.7709	2.1755	3.0525	4.3038	4.1280	3.0525	4.9810	4.5391	4.8725	3.7009	3.7977	4.3598	1.7622		1.7713	3.0649	3.7977	2.5885
H23	2.8747	2.2085	3.4774	2.7706	4.3065	2.7660	1.0942	3.4738	4.3038	3.0525	4.1280	3.7709	3.0525	2.1755	4.9810	4.8725	4.5391	3.0649	2.5885	3.7977	1.7622	1.7713		3.7009	4.3598	3.7977
H24	3.5471	2.1759	4.0817	4.7662	4.0817	2.6941	2.6941	1.0960	5.1176	4.3038	3.7709	5.6649	4.9810	4.9810	5.1176	3.7709	4.3038	2.4293	3.7009	3.0649	2.4293	3.0649	3.7009		1.7622	1.7622
H25	2.8747	2.2085	3.4774	4.3065	2.7706	2.7660	3.4738	1.0942	4.3038	4.1280	3.0525	4.9810	4.5391	4.8725	3.7709	2.1755	3.0525	3.0649	3.7977	2.5885	3.7009	3.7977	4.3598	1.7622		1.7713
H26	2.8747	2.2085	2.7706	4.3065	3.4774	3.4738	2.7660	1.0942	3.7709	3.0525	2.1755	4.9810	4.8725	4.5391	4.3038	3.0525	4.1280	3.7009	4.3598	3.7977	3.0649	2.5885	3.7977	1.7622	1.7713

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.540	C1	C2	C7	111.540
C1	C2	C8	111.540	C1	C3	H9	109.613
C1	C3	H10	112.309	C1	C3	H11	112.309
C1	C4	H12	109.613	C1	C4	H13	112.309
C1	C4	H14	112.309	C1	C5	H15	109.613
C1	C5	H16	112.309	C1	C5	H17	112.309
C2	C1	C3	111.540	C2	C1	C4	111.540
C2	C1	C5	111.540	C2	C6	H18	109.613
C2	C6	H19	112.309	C2	C6	H20	112.309
C2	C7	H21	109.613	C2	C7	H22	112.309
C2	C7	H23	112.309	C2	C8	H24	109.613
C2	C8	H25	112.309	C2	C8	H26	112.309
C3	C1	C4	107.325	C3	C1	C5	107.325
C4	C1	C5	107.325	C6	C2	C7	107.325
C6	C2	C8	107.325	C7	C2	C8	107.325
H9	C3	H10	107.137	H9	C3	H11	107.137
H10	C3	H11	108.075	H12	C4	H13	107.137
H12	C4	H14	107.137	H13	C4	H14	108.075
H15	C5	H16	107.137	H15	C5	H17	107.137
H16	C5	H17	108.075	H18	C6	H19	107.137
H18	C6	H20	107.137	H19	C6	H20	108.075
H21	C7	H22	107.137	H21	C7	H23	107.137
H22	C7	H23	108.075	H24	C8	H25	107.137
H24	C8	H26	107.137	H25	C8	H26	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.253
2	C	0.253
3	C	-0.512
4	C	-0.512
5	C	-0.512
6	C	-0.512
7	C	-0.512
8	C	-0.512
9	H	0.143
10	H	0.142
11	H	0.142
12	H	0.143
13	H	0.142
14	H	0.142
15	H	0.143
16	H	0.142
17	H	0.142
18	H	0.143
19	H	0.142
20	H	0.142
21	H	0.143
22	H	0.142
23	H	0.142
24	H	0.143
25	H	0.142
26	H	0.142

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	-56.667	0.000	0.000
y	0.000	-56.667	0.000
z	0.000	0.000	-56.478

Traceless
	x	y	z
x	-0.095	0.000	0.000
y	0.000	-0.095	0.000
z	0.000	0.000	0.189

Polar
3z²-r²	0.379
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	13.871	0.000	0.000
y	0.000	13.870	0.000
z	0.000	0.000	14.927

<r²> (average value of r²) Å²

<r²>	304.049
(<r²>)^1/2	17.437

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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