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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-315.703490
Energy at 298.15K
HF Energy	-315.703490
Nuclear repulsion energy	434.692192

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1g	3104	3011	0.00
2	A1g	3044	2953	0.00
3	A1g	1494	1449	0.00
4	A1g	1422	1379	0.00
5	A1g	1259	1222	0.00
6	A1g	874	848	0.00
7	A1g	639	620	0.00
8	A1g	372	361	0.00
9	A1u	3119	3026	0.00
10	A1u	1468	1424	0.00
11	A1u	948	919	0.00
12	A1u	255	247	0.00
13	A1u	77i	75i	0.00
14	A2g	3104	3011	0.00
15	A2g	1440	1397	0.00
16	A2g	939	910	0.00
17	A2g	163	158	0.00
18	A2u	3100	3007	157.78
19	A2u	3034	2943	42.62
20	A2u	1495	1450	20.03
21	A2u	1403	1361	21.48
22	A2u	1196	1160	28.26
23	A2u	803	779	2.81
24	A2u	483	468	0.01
25	Eg	3119	3025	0.00
25	Eg	3119	3025	0.00
26	Eg	3091	2998	0.00
26	Eg	3091	2998	0.00
27	Eg	3029	2938	0.00
27	Eg	3029	2938	0.00
28	Eg	1490	1446	0.00
28	Eg	1490	1446	0.00
29	Eg	1461	1417	0.00
29	Eg	1461	1417	0.00
30	Eg	1378	1336	0.00
30	Eg	1378	1336	0.00
31	Eg	1261	1223	0.00
31	Eg	1261	1223	0.00
32	Eg	1051	1019	0.00
32	Eg	1051	1019	0.00
33	Eg	926	898	0.00
33	Eg	926	898	0.00
34	Eg	468	454	0.00
34	Eg	468	454	0.00
35	Eg	373	361	0.00
35	Eg	373	361	0.00
36	Eg	242	235	0.00
36	Eg	242	235	0.00
37	Eu	3115	3021	106.99
37	Eu	3115	3021	106.99
38	Eu	3094	3001	0.93
38	Eu	3094	3001	0.93
39	Eu	3032	2941	42.85
39	Eu	3032	2941	42.85
40	Eu	1474	1430	7.80
40	Eu	1474	1430	7.81
41	Eu	1457	1413	0.32
41	Eu	1457	1413	0.32
42	Eu	1386	1344	7.99
42	Eu	1386	1344	7.99
43	Eu	1196	1160	6.54
43	Eu	1196	1160	6.54
44	Eu	1002	972	0.35
44	Eu	1002	972	0.35
45	Eu	933	905	1.02
45	Eu	933	905	1.02
46	Eu	385	373	0.04
46	Eu	385	373	0.04
47	Eu	291	282	0.01
47	Eu	291	282	0.01
48	Eu	255	248	0.02
48	Eu	255	248	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53046.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 51455.1 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/cc-pVDZ

A	B	C
0.07692	0.05458	0.05458

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

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	1.438	1.363
C4	-1.245	-0.719	1.363
C5	1.245	-0.719	1.363
C6	0.000	-1.438	-1.363
C7	-1.245	0.719	-1.363
C8	1.245	0.719	-1.363
H9	0.000	1.404	2.465
H10	-0.890	2.008	1.057
H11	0.890	2.008	1.057
H12	-1.216	-0.702	2.465
H13	-1.294	-1.775	1.057
H14	-2.184	-0.233	1.057
H15	1.216	-0.702	2.465
H16	2.184	-0.233	1.057
H17	1.294	-1.775	1.057
H18	0.000	-1.404	-2.465
H19	-0.890	-2.008	-1.057
H20	0.890	-2.008	-1.057
H21	-1.216	0.702	-2.465
H22	-1.294	1.775	-1.057
H23	-2.184	0.233	-1.057
H24	1.216	0.702	-2.465
H25	2.184	0.233	-1.057
H26	1.294	1.775	-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		1.5942	1.5454	1.5454	1.5454	2.5950	2.5950	2.5950	2.1804	2.2119	2.2119	2.1804	2.2119	2.2119	2.1804	2.2119	2.2119	3.5515	2.8743	2.8743	3.5515	2.8743	2.8743	3.5515	2.8743	2.8743
C2	1.5942		2.5950	2.5950	2.5950	1.5454	1.5454	1.5454	3.5515	2.8743	2.8743	3.5515	2.8743	2.8743	3.5515	2.8743	2.8743	2.1804	2.2119	2.2119	2.1804	2.2119	2.2119	2.1804	2.2119	2.2119
C3	1.5454	2.5950		2.4907	2.4907	3.9627	3.0821	3.0821	1.1024	1.1006	1.1006	2.6970	3.4773	2.7671	2.6970	2.7671	3.4773	4.7679	4.3039	4.3039	4.0834	2.7646	3.4753	4.0834	3.4753	2.7646
C4	1.5454	2.5950	2.4907		2.4907	3.0821	3.0821	3.9627	2.6970	2.7671	3.4773	1.1024	1.1006	1.1006	2.6970	3.4773	2.7671	4.0834	2.7646	3.4753	4.0834	3.4753	2.7646	4.7679	4.3039	4.3039
C5	1.5454	2.5950	2.4907	2.4907		3.0821	3.9627	3.0821	2.6970	3.4773	2.7671	2.6970	2.7671	3.4773	1.1024	1.1006	1.1006	4.0834	3.4753	2.7646	4.7679	4.3039	4.3039	4.0834	2.7646	3.4753
C6	2.5950	1.5454	3.9627	3.0821	3.0821		2.4907	2.4907	4.7679	4.3039	4.3039	4.0834	2.7646	3.4753	4.0834	3.4753	2.7646	1.1024	1.1006	1.1006	2.6970	3.4773	2.7671	2.6970	2.7671	3.4773
C7	2.5950	1.5454	3.0821	3.0821	3.9627	2.4907		2.4907	4.0834	2.7646	3.4753	4.0834	3.4753	2.7646	4.7679	4.3039	4.3039	2.6970	2.7671	3.4773	1.1024	1.1006	1.1006	2.6970	3.4773	2.7671
C8	2.5950	1.5454	3.0821	3.9627	3.0821	2.4907	2.4907		4.0834	3.4753	2.7646	4.7679	4.3039	4.3039	4.0834	2.7646	3.4753	2.6970	3.4773	2.7671	2.6970	2.7671	3.4773	1.1024	1.1006	1.1006
H9	2.1804	3.5515	1.1024	2.6970	2.6970	4.7679	4.0834	4.0834		1.7721	1.7721	2.4324	3.7102	3.0716	2.4324	3.0716	3.7102	5.6739	4.9839	4.9839	5.1260	3.7701	4.3064	5.1260	4.3064	3.7701
H10	2.2119	2.8743	1.1006	2.7671	3.4773	4.3039	2.7646	3.4753	1.7721		1.7806	3.0716	3.8046	2.5877	3.7102	3.8046	4.3683	4.9839	4.5382	4.8751	3.7701	2.1642	3.0482	4.3064	4.1316	3.0482
H11	2.2119	2.8743	1.1006	3.4773	2.7671	4.3039	3.4753	2.7646	1.7721	1.7806		3.7102	4.3683	3.8046	3.0716	2.5877	3.8046	4.9839	4.8751	4.5382	4.3064	3.0482	4.1316	3.7701	3.0482	2.1642
H12	2.1804	3.5515	2.6970	1.1024	2.6970	4.0834	4.0834	4.7679	2.4324	3.0716	3.7102		1.7721	1.7721	2.4324	3.7102	3.0716	5.1260	3.7701	4.3064	5.1260	4.3064	3.7701	5.6739	4.9839	4.9839
H13	2.2119	2.8743	3.4773	1.1006	2.7671	2.7646	3.4753	4.3039	3.7102	3.8046	4.3683	1.7721		1.7806	3.0716	3.8046	2.5877	3.7701	2.1642	3.0482	4.3064	4.1316	3.0482	4.9839	4.5382	4.8751
H14	2.2119	2.8743	2.7671	1.1006	3.4773	3.4753	2.7646	4.3039	3.0716	2.5877	3.8046	1.7721	1.7806		3.7102	4.3684	3.8046	4.3064	3.0482	4.1316	3.7701	3.0482	2.1642	4.9839	4.8751	4.5382
H15	2.1804	3.5515	2.6970	2.6970	1.1024	4.0834	4.7679	4.0834	2.4324	3.7102	3.0716	2.4324	3.0716	3.7102		1.7721	1.7721	5.1260	4.3064	3.7701	5.6739	4.9839	4.9839	5.1260	3.7701	4.3064
H16	2.2119	2.8743	2.7671	3.4773	1.1006	3.4753	4.3039	2.7646	3.0716	3.8046	2.5877	3.7102	3.8046	4.3684	1.7721		1.7806	4.3064	4.1316	3.0482	4.9839	4.5382	4.8751	3.7701	2.1642	3.0482
H17	2.2119	2.8743	3.4773	2.7671	1.1006	2.7646	4.3039	3.4753	3.7102	4.3683	3.8046	3.0716	2.5877	3.8046	1.7721	1.7806		3.7701	3.0482	2.1642	4.9839	4.8751	4.5382	4.3064	3.0482	4.1316
H18	3.5515	2.1804	4.7679	4.0834	4.0834	1.1024	2.6970	2.6970	5.6739	4.9839	4.9839	5.1260	3.7701	4.3064	5.1260	4.3064	3.7701		1.7721	1.7721	2.4324	3.7102	3.0716	2.4324	3.0716	3.7102
H19	2.8743	2.2119	4.3039	2.7646	3.4753	1.1006	2.7671	3.4773	4.9839	4.5382	4.8751	3.7701	2.1642	3.0482	4.3064	4.1316	3.0482	1.7721		1.7806	3.0716	3.8046	2.5877	3.7102	3.8046	4.3683
H20	2.8743	2.2119	4.3039	3.4753	2.7646	1.1006	3.4773	2.7671	4.9839	4.8751	4.5382	4.3064	3.0482	4.1316	3.7701	3.0482	2.1642	1.7721	1.7806		3.7102	4.3683	3.8046	3.0716	2.5877	3.8046
H21	3.5515	2.1804	4.0834	4.0834	4.7679	2.6970	1.1024	2.6970	5.1260	3.7701	4.3064	5.1260	4.3064	3.7701	5.6739	4.9839	4.9839	2.4324	3.0716	3.7102		1.7721	1.7721	2.4324	3.7102	3.0716
H22	2.8743	2.2119	2.7646	3.4753	4.3039	3.4773	1.1006	2.7671	3.7701	2.1642	3.0482	4.3064	4.1316	3.0482	4.9839	4.5382	4.8751	3.7102	3.8046	4.3683	1.7721		1.7806	3.0716	3.8046	2.5877
H23	2.8743	2.2119	3.4753	2.7646	4.3039	2.7671	1.1006	3.4773	4.3064	3.0482	4.1316	3.7701	3.0482	2.1642	4.9839	4.8751	4.5382	3.0716	2.5877	3.8046	1.7721	1.7806		3.7102	4.3684	3.8046
H24	3.5515	2.1804	4.0834	4.7679	4.0834	2.6970	2.6970	1.1024	5.1260	4.3064	3.7701	5.6739	4.9839	4.9839	5.1260	3.7701	4.3064	2.4324	3.7102	3.0716	2.4324	3.0716	3.7102		1.7721	1.7721
H25	2.8743	2.2119	3.4753	4.3039	2.7646	2.7671	3.4773	1.1006	4.3064	4.1316	3.0482	4.9839	4.5382	4.8751	3.7701	2.1642	3.0482	3.0716	3.8046	2.5877	3.7102	3.8046	4.3684	1.7721		1.7806
H26	2.8743	2.2119	2.7646	4.3039	3.4753	3.4773	2.7671	1.1006	3.7701	3.0482	2.1642	4.9839	4.8751	4.5382	4.3064	3.0482	4.1316	3.7102	4.3683	3.8046	3.0716	2.5877	3.8046	1.7721	1.7806

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.482		C1	C2	C7	111.482
C1	C2	C8	111.482		C1	C3	H9	109.732
C1	C3	H10	112.334		C1	C3	H11	112.334
C1	C4	H12	109.732		C1	C4	H13	112.334
C1	C4	H14	112.334		C1	C5	H15	109.732
C1	C5	H16	112.334		C1	C5	H17	112.334
C2	C1	C3	111.482		C2	C1	C4	111.482
C2	C1	C5	111.482		C2	C6	H18	109.732
C2	C6	H19	112.334		C2	C6	H20	112.334
C2	C7	H21	109.732		C2	C7	H22	112.334
C2	C7	H23	112.334		C2	C8	H24	109.732
C2	C8	H25	112.334		C2	C8	H26	112.334
C3	C1	C4	107.388		C3	C1	C5	107.388
C4	C1	C5	107.388		C6	C2	C7	107.388
C6	C2	C8	107.388		C7	C2	C8	107.388
H9	C3	H10	107.098		H9	C3	H11	107.098
H10	C3	H11	107.977		H12	C4	H13	107.098
H12	C4	H14	107.098		H13	C4	H14	107.977
H15	C5	H16	107.098		H15	C5	H17	107.098
H16	C5	H17	107.977		H18	C6	H19	107.098
H18	C6	H20	107.098		H19	C6	H20	107.977
H21	C7	H22	107.098		H21	C7	H23	107.098
H22	C7	H23	107.977		H24	C8	H25	107.098
H24	C8	H26	107.098		H25	C8	H26	107.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.254
2	C	-0.254
3	C	0.066
4	C	0.066
5	C	0.066
6	C	0.066
7	C	0.066
8	C	0.066
9	H	0.004
10	H	0.008
11	H	0.008
12	H	0.004
13	H	0.008
14	H	0.008
15	H	0.004
16	H	0.008
17	H	0.008
18	H	0.004
19	H	0.008
20	H	0.008
21	H	0.004
22	H	0.008
23	H	0.008
24	H	0.004
25	H	0.008
26	H	0.008

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 -55.845 0.000 0.000 y 0.000 -55.845 0.000 z 0.000 0.000 -55.618

Traceless   x y z x -0.113 0.000 0.000 y 0.000 -0.113 0.000 z 0.000 0.000 0.227

Polar 3z2-r2 0.454 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	13.093	0.000	0.000
y	0.000	13.093	0.000
z	0.000	0.000	14.262

<r²> (average value of r²) Ų

<r2>	303.373
(<r2>)1/2	17.418