CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-314.728855
Energy at 298.15K
HF Energy	-313.439937
Nuclear repulsion energy	434.796471

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3151	3015	0.00
2	A_1g	3079	2945	0.00
3	A_1g	1524	1458	0.00
4	A_1g	1448	1385	0.00
5	A_1g	1314	1257	0.00
6	A_1g	918	878	0.00
7	A_1g	658	629	0.00
8	A_1g	385	369	0.00
9	A_1u	3170	3033	0.00
10	A_1u	1502	1437	0.00
11	A_1u	960	918	0.00
12	A_1u	276	264	0.00
13	A_1u	93i	89i	0.00
14	A_2g	3152	3016	0.00
15	A_2g	1474	1410	0.00
16	A_2g	949	907	0.00
17	A_2g	160	153	0.00
18	A_2u	3146	3010	145.90
19	A_2u	3068	2935	40.48
20	A_2u	1523	1457	20.20
21	A_2u	1428	1366	18.82
22	A_2u	1220	1167	18.56
23	A_2u	822	786	2.21
24	A_2u	487	465	0.00
25	E_g	3169	3032	0.00
25	E_g	3169	3032	0.00
26	E_g	3138	3002	0.00
26	E_g	3138	3002	0.00
27	E_g	3064	2932	0.00
27	E_g	3064	2932	0.00
28	E_g	1522	1456	0.00
28	E_g	1522	1456	0.00
29	E_g	1490	1425	0.00
29	E_g	1490	1425	0.00
30	E_g	1406	1345	0.00
30	E_g	1406	1345	0.00
31	E_g	1298	1242	0.00
31	E_g	1298	1242	0.00
32	E_g	1068	1021	0.00
32	E_g	1068	1021	0.00
33	E_g	948	907	0.00
33	E_g	948	907	0.00
34	E_g	474	453	0.00
34	E_g	474	453	0.00
35	E_g	391	374	0.00
35	E_g	391	374	0.00
36	E_g	247	236	0.00
36	E_g	247	236	0.00
37	E_u	3163	3026	97.92
37	E_u	3163	3026	97.92
38	E_u	3141	3005	1.13
38	E_u	3141	3005	1.13
39	E_u	3068	2935	38.45
39	E_u	3068	2935	38.45
40	E_u	1506	1440	8.45
40	E_u	1506	1440	8.45
41	E_u	1487	1423	0.36
41	E_u	1487	1423	0.36
42	E_u	1412	1351	7.68
42	E_u	1412	1351	7.68
43	E_u	1230	1177	3.49
43	E_u	1230	1177	3.49
44	E_u	1020	976	0.20
44	E_u	1020	976	0.20
45	E_u	959	917	0.94
45	E_u	958	917	0.94
46	E_u	389	373	0.01
46	E_u	389	373	0.01
47	E_u	302	289	0.02
47	E_u	302	289	0.02
48	E_u	264	253	0.01
48	E_u	264	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54013.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 51675.0 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 CCD/cc-pVDZ

A	B	C
0.07694	0.05470	0.05470

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.438	1.361
C4	-1.245	-0.719	1.361
C5	1.245	-0.719	1.361
C6	0.000	-1.438	-1.361
C7	-1.245	0.719	-1.361
C8	1.245	0.719	-1.361
H9	0.000	1.395	2.466
H10	-0.894	2.008	1.056
H11	0.894	2.008	1.056
H12	-1.208	-0.697	2.466
H13	-1.292	-1.779	1.056
H14	-2.186	-0.229	1.056
H15	1.208	-0.697	2.466
H16	2.186	-0.229	1.056
H17	1.292	-1.779	1.056
H18	0.000	-1.395	-2.466
H19	-0.894	-2.008	-1.056
H20	0.894	-2.008	-1.056
H21	-1.208	0.697	-2.466
H22	-1.292	1.779	-1.056
H23	-2.186	0.229	-1.056
H24	1.208	0.697	-2.466
H25	2.186	0.229	-1.056
H26	1.292	1.779	-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		1.5833	1.5467	1.5467	1.5467	2.5888	2.5888	2.5888	2.1790	2.2139	2.2139	2.1790	2.2139	2.2139	2.1790	2.2139	2.2139	3.5434	2.8712	2.8712	3.5434	2.8712	2.8712	3.5434	2.8712	2.8712
C2	1.5833		2.5888	2.5888	2.5888	1.5467	1.5467	1.5467	3.5434	2.8712	2.8712	3.5434	2.8712	2.8712	3.5434	2.8712	2.8712	2.1790	2.2139	2.2139	2.1790	2.2139	2.2139	2.1790	2.2139	2.2139
C3	1.5467	2.5888		2.4909	2.4909	3.9600	3.0785	3.0785	1.1056	1.1036	1.1036	2.6908	3.4798	2.7664	2.6908	2.7664	3.4798	4.7612	4.3029	4.3029	4.0806	2.7612	3.4756	4.0806	3.4756	2.7612
C4	1.5467	2.5888	2.4909		2.4909	3.0785	3.0785	3.9600	2.6908	2.7664	3.4798	1.1056	1.1036	1.1036	2.6908	3.4798	2.7664	4.0806	2.7612	3.4756	4.0806	3.4756	2.7612	4.7612	4.3029	4.3029
C5	1.5467	2.5888	2.4909	2.4909		3.0785	3.9600	3.0785	2.6908	3.4798	2.7664	2.6908	2.7664	3.4798	1.1056	1.1036	1.1036	4.0806	3.4756	2.7612	4.7612	4.3029	4.3029	4.0806	2.7612	3.4756
C6	2.5888	1.5467	3.9600	3.0785	3.0785		2.4909	2.4909	4.7612	4.3029	4.3029	4.0806	2.7612	3.4756	4.0806	3.4756	2.7612	1.1056	1.1036	1.1036	2.6908	3.4798	2.7664	2.6908	2.7664	3.4798
C7	2.5888	1.5467	3.0785	3.0785	3.9600	2.4909		2.4909	4.0806	2.7612	3.4756	4.0806	3.4756	2.7612	4.7612	4.3029	4.3029	2.6908	2.7664	3.4798	1.1056	1.1036	1.1036	2.6908	3.4798	2.7664
C8	2.5888	1.5467	3.0785	3.9600	3.0785	2.4909	2.4909		4.0806	3.4756	2.7612	4.7612	4.3029	4.3029	4.0806	2.7612	3.4756	2.6908	3.4798	2.7664	2.6908	2.7664	3.4798	1.1056	1.1036	1.1036
H9	2.1790	3.5434	1.1056	2.6908	2.6908	4.7612	4.0806	4.0806		1.7789	1.7789	2.4159	3.7050	3.0669	2.4159	3.0669	3.7050	5.6658	4.9778	4.9778	5.1249	3.7703	4.3054	5.1249	4.3054	3.7703
H10	2.2139	2.8712	1.1036	2.7664	3.4798	4.3029	2.7612	3.4756	1.7789		1.7888	3.0669	3.8072	2.5834	3.7050	3.8072	4.3722	4.9778	4.5369	4.8768	3.7703	2.1604	3.0477	4.3054	4.1364	3.0477
H11	2.2139	2.8712	1.1036	3.4798	2.7664	4.3029	3.4756	2.7612	1.7789	1.7888		3.7050	4.3722	3.8072	3.0669	2.5834	3.8072	4.9778	4.8768	4.5369	4.3054	3.0477	4.1364	3.7703	3.0477	2.1604
H12	2.1790	3.5434	2.6908	1.1056	2.6908	4.0806	4.0806	4.7612	2.4159	3.0669	3.7050		1.7789	1.7789	2.4159	3.7050	3.0669	5.1249	3.7703	4.3054	5.1249	4.3054	3.7703	5.6658	4.9778	4.9778
H13	2.2139	2.8712	3.4798	1.1036	2.7664	2.7612	3.4756	4.3029	3.7050	3.8072	4.3722	1.7789		1.7888	3.0669	3.8072	2.5834	3.7703	2.1604	3.0477	4.3054	4.1364	3.0477	4.9778	4.5369	4.8768
H14	2.2139	2.8712	2.7664	1.1036	3.4798	3.4756	2.7612	4.3029	3.0669	2.5834	3.8072	1.7789	1.7888		3.7050	4.3722	3.8072	4.3054	3.0477	4.1364	3.7703	3.0477	2.1604	4.9778	4.8768	4.5369
H15	2.1790	3.5434	2.6908	2.6908	1.1056	4.0806	4.7612	4.0806	2.4159	3.7050	3.0669	2.4159	3.0669	3.7050		1.7789	1.7789	5.1249	4.3054	3.7703	5.6658	4.9778	4.9778	5.1249	3.7703	4.3054
H16	2.2139	2.8712	2.7664	3.4798	1.1036	3.4756	4.3029	2.7612	3.0669	3.8072	2.5834	3.7050	3.8072	4.3722	1.7789		1.7888	4.3054	4.1364	3.0477	4.9778	4.5369	4.8768	3.7703	2.1604	3.0477
H17	2.2139	2.8712	3.4798	2.7664	1.1036	2.7612	4.3029	3.4756	3.7050	4.3722	3.8072	3.0669	2.5834	3.8072	1.7789	1.7888		3.7703	3.0477	2.1604	4.9778	4.8768	4.5369	4.3054	3.0477	4.1364
H18	3.5434	2.1790	4.7612	4.0806	4.0806	1.1056	2.6908	2.6908	5.6658	4.9778	4.9778	5.1249	3.7703	4.3054	5.1249	4.3054	3.7703		1.7789	1.7789	2.4159	3.7050	3.0669	2.4159	3.0669	3.7050
H19	2.8712	2.2139	4.3029	2.7612	3.4756	1.1036	2.7664	3.4798	4.9778	4.5369	4.8768	3.7703	2.1604	3.0477	4.3054	4.1364	3.0477	1.7789		1.7888	3.0669	3.8072	2.5834	3.7050	3.8072	4.3722
H20	2.8712	2.2139	4.3029	3.4756	2.7612	1.1036	3.4798	2.7664	4.9778	4.8768	4.5369	4.3054	3.0477	4.1364	3.7703	3.0477	2.1604	1.7789	1.7888		3.7050	4.3722	3.8072	3.0669	2.5834	3.8072
H21	3.5434	2.1790	4.0806	4.0806	4.7612	2.6908	1.1056	2.6908	5.1249	3.7703	4.3054	5.1249	4.3054	3.7703	5.6658	4.9778	4.9778	2.4159	3.0669	3.7050		1.7789	1.7789	2.4159	3.7050	3.0669
H22	2.8712	2.2139	2.7612	3.4756	4.3029	3.4798	1.1036	2.7664	3.7703	2.1604	3.0477	4.3054	4.1364	3.0477	4.9778	4.5369	4.8768	3.7050	3.8072	4.3722	1.7789		1.7888	3.0669	3.8072	2.5834
H23	2.8712	2.2139	3.4756	2.7612	4.3029	2.7664	1.1036	3.4798	4.3054	3.0477	4.1364	3.7703	3.0477	2.1604	4.9778	4.8768	4.5369	3.0669	2.5834	3.8072	1.7789	1.7888		3.7050	4.3722	3.8072
H24	3.5434	2.1790	4.0806	4.7612	4.0806	2.6908	2.6908	1.1056	5.1249	4.3054	3.7703	5.6658	4.9778	4.9778	5.1249	3.7703	4.3054	2.4159	3.7050	3.0669	2.4159	3.0669	3.7050		1.7789	1.7789
H25	2.8712	2.2139	3.4756	4.3029	2.7612	2.7664	3.4798	1.1036	4.3054	4.1364	3.0477	4.9778	4.5369	4.8768	3.7703	2.1604	3.0477	3.0669	3.8072	2.5834	3.7050	3.8072	4.3722	1.7789		1.7888
H26	2.8712	2.2139	2.7612	4.3029	3.4756	3.4798	2.7664	1.1036	3.7703	3.0477	2.1604	4.9778	4.8768	4.5369	4.3054	3.0477	4.1364	3.7050	4.3722	3.8072	3.0669	2.5834	3.8072	1.7789	1.7888

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.598	C1	C2	C7	111.598
C1	C2	C8	111.598	C1	C3	H9	109.354
C1	C3	H10	112.222	C1	C3	H11	112.222
C1	C4	H12	109.354	C1	C4	H13	112.222
C1	C4	H14	112.222	C1	C5	H15	109.354
C1	C5	H16	112.222	C1	C5	H17	112.222
C2	C1	C3	111.598	C2	C1	C4	111.598
C2	C1	C5	111.598	C2	C6	H18	109.354
C2	C6	H19	112.222	C2	C6	H20	112.222
C2	C7	H21	109.354	C2	C7	H22	112.222
C2	C7	H23	112.222	C2	C8	H24	109.354
C2	C8	H25	112.222	C2	C8	H26	112.222
C3	C1	C4	107.264	C3	C1	C5	107.264
C4	C1	C5	107.264	C6	C2	C7	107.264
C6	C2	C8	107.264	C7	C2	C8	107.264
H9	C3	H10	107.262	H9	C3	H11	107.262
H10	C3	H11	108.281	H12	C4	H13	107.262
H12	C4	H14	107.262	H13	C4	H14	108.281
H15	C5	H16	107.262	H15	C5	H17	107.262
H16	C5	H17	108.281	H18	C6	H19	107.262
H18	C6	H20	107.262	H19	C6	H20	108.281
H21	C7	H22	107.262	H21	C7	H23	107.262
H22	C7	H23	108.281	H24	C8	H25	107.262
H24	C8	H26	107.262	H25	C8	H26	108.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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