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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-315.818256
Energy at 298.15K
HF Energy	-315.818256
Nuclear repulsion energy	436.404896

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-pVTZ

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	3092	2989	0.00
2	A1g	3044	2943	0.00
3	A1g	1524	1473	0.00
4	A1g	1444	1396	0.00
5	A1g	1266	1224	0.00
6	A1g	868	839	0.00
7	A1g	636	615	0.00
8	A1g	373	361	0.00
9	A1u	3108	3004	0.00
10	A1u	1504	1454	0.00
11	A1u	964	932	0.00
12	A1u	263	255	0.00
13	A1u	64i	62i	0.00
14	A2g	3092	2989	0.00
15	A2g	1476	1427	0.00
16	A2g	954	922	0.00
17	A2g	173	167	0.00
18	A2u	3088	2985	158.17
19	A2u	3033	2932	50.28
20	A2u	1526	1475	23.96
21	A2u	1424	1377	26.88
22	A2u	1209	1169	24.90
23	A2u	796	769	2.19
24	A2u	486	469	0.02
25	Eg	3108	3004	0.00
25	Eg	3108	3004	0.00
26	Eg	3079	2977	0.00
26	Eg	3079	2977	0.00
27	Eg	3028	2927	0.00
27	Eg	3028	2927	0.00
28	Eg	1524	1473	0.00
28	Eg	1524	1473	0.00
29	Eg	1495	1445	0.00
29	Eg	1495	1445	0.00
30	Eg	1398	1352	0.00
30	Eg	1398	1352	0.00
31	Eg	1264	1222	0.00
31	Eg	1264	1222	0.00
32	Eg	1065	1029	0.00
32	Eg	1065	1029	0.00
33	Eg	925	895	0.00
33	Eg	925	895	0.00
34	Eg	469	454	0.00
34	Eg	469	454	0.00
35	Eg	376	363	0.00
35	Eg	376	363	0.00
36	Eg	243	235	0.00
36	Eg	243	235	0.00
37	Eu	3103	3000	115.47
37	Eu	3103	3000	115.47
38	Eu	3082	2980	1.25
38	Eu	3082	2980	1.25
39	Eu	3031	2930	42.73
39	Eu	3031	2930	42.73
40	Eu	1508	1458	9.84
40	Eu	1508	1458	9.84
41	Eu	1491	1441	0.65
41	Eu	1491	1441	0.65
42	Eu	1407	1361	13.44
42	Eu	1407	1361	13.44
43	Eu	1201	1161	6.42
43	Eu	1201	1161	6.42
44	Eu	1016	982	0.60
44	Eu	1016	982	0.60
45	Eu	931	900	0.54
45	Eu	931	900	0.54
46	Eu	387	374	0.04
46	Eu	387	374	0.04
47	Eu	292	282	0.01
47	Eu	292	282	0.01
48	Eu	254	245	0.03
48	Eu	254	245	0.03

Unscaled Zero Point Vibrational Energy (zpe) 53314.1 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 51538.7 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-pVTZ

A	B	C
0.07744	0.05489	0.05489

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

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	1.435	1.360
C4	-1.242	-0.717	1.360
C5	1.242	-0.717	1.360
C6	0.000	-1.435	-1.360
C7	-1.242	0.717	-1.360
C8	1.242	0.717	-1.360
H9	0.000	1.398	2.451
H10	-0.882	1.998	1.058
H11	0.882	1.998	1.058
H12	-1.210	-0.699	2.451
H13	-1.289	-1.763	1.058
H14	-2.171	-0.235	1.058
H15	1.210	-0.699	2.451
H16	2.171	-0.235	1.058
H17	1.289	-1.763	1.058
H18	0.000	-1.398	-2.451
H19	-0.882	-1.998	-1.058
H20	0.882	-1.998	-1.058
H21	-1.210	0.699	-2.451
H22	-1.289	1.763	-1.058
H23	-2.171	0.235	-1.058
H24	1.210	0.699	-2.451
H25	2.171	0.235	-1.058
H26	1.289	1.763	-1.058

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		1.5895	1.5421	1.5421	1.5421	2.5889	2.5889	2.5889	2.1673	2.1999	2.1999	2.1673	2.1999	2.1999	2.1673	2.1999	2.1999	3.5341	2.8638	2.8638	3.5341	2.8638	2.8638	3.5341	2.8638	2.8638
C2	1.5895		2.5889	2.5889	2.5889	1.5421	1.5421	1.5421	3.5341	2.8638	2.8638	3.5341	2.8638	2.8638	3.5341	2.8638	2.8638	2.1673	2.1999	2.1999	2.1673	2.1999	2.1999	2.1673	2.1999	2.1999
C3	1.5421	2.5889		2.4848	2.4848	3.9540	3.0757	3.0757	1.0915	1.0896	1.0896	2.6845	3.4610	2.7559	2.6845	2.7559	3.4610	4.7486	4.2904	4.2904	4.0662	2.7598	3.4640	4.0662	3.4640	2.7598
C4	1.5421	2.5889	2.4848		2.4848	3.0757	3.0757	3.9540	2.6845	2.7559	3.4610	1.0915	1.0896	1.0896	2.6845	3.4610	2.7559	4.0662	2.7598	3.4640	4.0662	3.4640	2.7598	4.7486	4.2904	4.2904
C5	1.5421	2.5889	2.4848	2.4848		3.0757	3.9540	3.0757	2.6845	3.4610	2.7559	2.6845	2.7559	3.4610	1.0915	1.0896	1.0896	4.0662	3.4640	2.7598	4.7486	4.2904	4.2904	4.0662	2.7598	3.4640
C6	2.5889	1.5421	3.9540	3.0757	3.0757		2.4848	2.4848	4.7486	4.2904	4.2904	4.0662	2.7598	3.4640	4.0662	3.4640	2.7598	1.0915	1.0896	1.0896	2.6845	3.4610	2.7559	2.6845	2.7559	3.4610
C7	2.5889	1.5421	3.0757	3.0757	3.9540	2.4848		2.4848	4.0662	2.7598	3.4640	4.0662	3.4640	2.7598	4.7486	4.2904	4.2904	2.6845	2.7559	3.4610	1.0915	1.0896	1.0896	2.6845	3.4610	2.7559
C8	2.5889	1.5421	3.0757	3.9540	3.0757	2.4848	2.4848		4.0662	3.4640	2.7598	4.7486	4.2904	4.2904	4.0662	2.7598	3.4640	2.6845	3.4610	2.7559	2.6845	2.7559	3.4610	1.0915	1.0896	1.0896
H9	2.1673	3.5341	1.0915	2.6845	2.6845	4.7486	4.0662	4.0662		1.7552	1.7552	2.4209	3.6871	3.0535	2.4209	3.0535	3.6871	5.6434	4.9619	4.9619	5.0977	3.7559	4.2869	5.0977	4.2869	3.7559
H10	2.1999	2.8638	1.0896	2.7559	3.4610	4.2904	2.7598	3.4640	1.7552		1.7641	3.0535	3.7830	2.5788	3.6871	3.7830	4.3429	4.9619	4.5214	4.8534	3.7559	2.1667	3.0403	4.2869	4.1116	3.0403
H11	2.1999	2.8638	1.0896	3.4610	2.7559	4.2904	3.4640	2.7598	1.7552	1.7641		3.6871	4.3429	3.7830	3.0535	2.5788	3.7830	4.9619	4.8534	4.5214	4.2869	3.0403	4.1116	3.7559	3.0403	2.1667
H12	2.1673	3.5341	2.6845	1.0915	2.6845	4.0662	4.0662	4.7486	2.4209	3.0535	3.6871		1.7552	1.7552	2.4209	3.6871	3.0535	5.0977	3.7559	4.2869	5.0977	4.2869	3.7559	5.6434	4.9619	4.9619
H13	2.1999	2.8638	3.4610	1.0896	2.7559	2.7598	3.4640	4.2904	3.6871	3.7830	4.3429	1.7552		1.7641	3.0535	3.7830	2.5788	3.7559	2.1667	3.0403	4.2869	4.1116	3.0403	4.9619	4.5214	4.8534
H14	2.1999	2.8638	2.7559	1.0896	3.4610	3.4640	2.7598	4.2904	3.0535	2.5788	3.7830	1.7552	1.7641		3.6871	4.3429	3.7830	4.2869	3.0403	4.1116	3.7559	3.0403	2.1667	4.9619	4.8534	4.5214
H15	2.1673	3.5341	2.6845	2.6845	1.0915	4.0662	4.7486	4.0662	2.4209	3.6871	3.0535	2.4209	3.0535	3.6871		1.7552	1.7552	5.0977	4.2869	3.7559	5.6434	4.9619	4.9619	5.0977	3.7559	4.2869
H16	2.1999	2.8638	2.7559	3.4610	1.0896	3.4640	4.2904	2.7598	3.0535	3.7830	2.5788	3.6871	3.7830	4.3429	1.7552		1.7641	4.2869	4.1116	3.0403	4.9619	4.5214	4.8534	3.7559	2.1667	3.0403
H17	2.1999	2.8638	3.4610	2.7559	1.0896	2.7598	4.2904	3.4640	3.6871	4.3429	3.7830	3.0535	2.5788	3.7830	1.7552	1.7641		3.7559	3.0403	2.1667	4.9619	4.8534	4.5214	4.2869	3.0403	4.1116
H18	3.5341	2.1673	4.7486	4.0662	4.0662	1.0915	2.6845	2.6845	5.6434	4.9619	4.9619	5.0977	3.7559	4.2869	5.0977	4.2869	3.7559		1.7552	1.7552	2.4209	3.6871	3.0535	2.4209	3.0535	3.6871
H19	2.8638	2.1999	4.2904	2.7598	3.4640	1.0896	2.7559	3.4610	4.9619	4.5214	4.8534	3.7559	2.1667	3.0403	4.2869	4.1116	3.0403	1.7552		1.7641	3.0535	3.7830	2.5788	3.6871	3.7830	4.3429
H20	2.8638	2.1999	4.2904	3.4640	2.7598	1.0896	3.4610	2.7559	4.9619	4.8534	4.5214	4.2869	3.0403	4.1116	3.7559	3.0403	2.1667	1.7552	1.7641		3.6871	4.3429	3.7830	3.0535	2.5788	3.7830
H21	3.5341	2.1673	4.0662	4.0662	4.7486	2.6845	1.0915	2.6845	5.0977	3.7559	4.2869	5.0977	4.2869	3.7559	5.6434	4.9619	4.9619	2.4209	3.0535	3.6871		1.7552	1.7552	2.4209	3.6871	3.0535
H22	2.8638	2.1999	2.7598	3.4640	4.2904	3.4610	1.0896	2.7559	3.7559	2.1667	3.0403	4.2869	4.1116	3.0403	4.9619	4.5214	4.8534	3.6871	3.7830	4.3429	1.7552		1.7641	3.0535	3.7830	2.5788
H23	2.8638	2.1999	3.4640	2.7598	4.2904	2.7559	1.0896	3.4610	4.2869	3.0403	4.1116	3.7559	3.0403	2.1667	4.9619	4.8534	4.5214	3.0535	2.5788	3.7830	1.7552	1.7641		3.6871	4.3429	3.7830
H24	3.5341	2.1673	4.0662	4.7486	4.0662	2.6845	2.6845	1.0915	5.0977	4.2869	3.7559	5.6434	4.9619	4.9619	5.0977	3.7559	4.2869	2.4209	3.6871	3.0535	2.4209	3.0535	3.6871		1.7552	1.7552
H25	2.8638	2.1999	3.4640	4.2904	2.7598	2.7559	3.4610	1.0896	4.2869	4.1116	3.0403	4.9619	4.5214	4.8534	3.7559	2.1667	3.0403	3.0535	3.7830	2.5788	3.6871	3.7830	4.3429	1.7552		1.7641
H26	2.8638	2.1999	2.7598	4.2904	3.4640	3.4610	2.7559	1.0896	3.7559	3.0403	2.1667	4.9619	4.8534	4.5214	4.2869	3.0403	4.1116	3.6871	4.3429	3.7830	3.0535	2.5788	3.7830	1.7552	1.7641

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.516		C1	C2	C7	111.516
C1	C2	C8	111.516		C1	C3	H9	109.578
C1	C3	H10	112.285		C1	C3	H11	112.285
C1	C4	H12	109.578		C1	C4	H13	112.285
C1	C4	H14	112.285		C1	C5	H15	109.578
C1	C5	H16	112.285		C1	C5	H17	112.285
C2	C1	C3	111.516		C2	C1	C4	111.516
C2	C1	C5	111.516		C2	C6	H18	109.578
C2	C6	H19	112.285		C2	C6	H20	112.285
C2	C7	H21	109.578		C2	C7	H22	112.285
C2	C7	H23	112.285		C2	C8	H24	109.578
C2	C8	H25	112.285		C2	C8	H26	112.285
C3	C1	C4	107.352		C3	C1	C5	107.352
C4	C1	C5	107.352		C6	C2	C7	107.352
C6	C2	C8	107.352		C7	C2	C8	107.352
H9	C3	H10	107.172		H9	C3	H11	107.172
H10	C3	H11	108.094		H12	C4	H13	107.172
H12	C4	H14	107.172		H13	C4	H14	108.094
H15	C5	H16	107.172		H15	C5	H17	107.172
H16	C5	H17	108.094		H18	C6	H19	107.172
H18	C6	H20	107.172		H19	C6	H20	108.094
H21	C7	H22	107.172		H21	C7	H23	107.172
H22	C7	H23	108.094		H24	C8	H25	107.172
H24	C8	H26	107.172		H25	C8	H26	108.094

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.183
2	C	0.183
3	C	-0.331
4	C	-0.331
5	C	-0.331
6	C	-0.331
7	C	-0.331
8	C	-0.331
9	H	0.089
10	H	0.090
11	H	0.090
12	H	0.089
13	H	0.090
14	H	0.090
15	H	0.089
16	H	0.090
17	H	0.090
18	H	0.089
19	H	0.090
20	H	0.090
21	H	0.089
22	H	0.090
23	H	0.090
24	H	0.089
25	H	0.090
26	H	0.090

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 -56.392 0.000 0.000 y 0.000 -56.392 0.000 z 0.000 0.000 -56.108

Traceless   x y z x -0.142 0.000 0.000 y 0.000 -0.142 0.000 z 0.000 0.000 0.284

Polar 3z2-r2 0.568 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	13.970	0.000	0.000
y	0.000	13.970	0.000
z	0.000	0.000	15.104

<r²> (average value of r²) Ų

<r2>	301.888
(<r2>)1/2	17.375