CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-314.147308
Energy at 298.15K
HF Energy	-313.288164
Nuclear repulsion energy	431.817842

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3083	2971	0.00
2	A_1g	3020	2910	0.00
3	A_1g	1569	1512	0.00
4	A_1g	1491	1437	0.00
5	A_1g	1316	1268	0.00
6	A_1g	892	860	0.00
7	A_1g	639	616	0.00
8	A_1g	391	377	0.00
9	A_1u	3103	2990	0.00
10	A_1u	1558	1501	0.00
11	A_1u	995	958	0.00
12	A_1u	276	266	0.00
13	A_1u	93i	90i	0.00
14	A_2g	3084	2971	0.00
15	A_2g	1530	1474	0.00
16	A_2g	982	946	0.00
17	A_2g	164	158	0.00
18	A_2u	3077	2965	170.30
19	A_2u	3009	2899	56.76
20	A_2u	1572	1515	26.40
21	A_2u	1470	1416	22.12
22	A_2u	1250	1204	22.47
23	A_2u	795	766	2.55
24	A_2u	497	479	0.06
25	E_g	3104	2991	0.00
25	E_g	3104	2991	0.00
26	E_g	3067	2955	0.00
26	E_g	3067	2955	0.00
27	E_g	3004	2895	0.00
27	E_g	3004	2895	0.00
28	E_g	1573	1516	0.00
28	E_g	1573	1516	0.00
29	E_g	1545	1489	0.00
29	E_g	1545	1489	0.00
30	E_g	1447	1394	0.00
30	E_g	1447	1394	0.00
31	E_g	1298	1250	0.00
31	E_g	1298	1250	0.00
32	E_g	1093	1053	0.00
32	E_g	1093	1053	0.00
33	E_g	942	908	0.00
33	E_g	942	908	0.00
34	E_g	483	466	0.00
34	E_g	483	466	0.00
35	E_g	394	379	0.00
35	E_g	394	379	0.00
36	E_g	235	227	0.00
36	E_g	235	227	0.00
37	E_u	3097	2985	122.67
37	E_u	3097	2985	122.67
38	E_u	3071	2959	2.52
38	E_u	3071	2959	2.52
39	E_u	3008	2899	39.42
39	E_u	3008	2899	39.42
40	E_u	1559	1502	10.66
40	E_u	1559	1502	10.66
41	E_u	1541	1485	1.02
41	E_u	1541	1485	1.02
42	E_u	1458	1405	13.93
42	E_u	1458	1405	13.93
43	E_u	1234	1189	4.94
43	E_u	1234	1189	4.94
44	E_u	1045	1007	0.44
44	E_u	1045	1007	0.44
45	E_u	948	913	0.64
45	E_u	948	913	0.64
46	E_u	399	384	0.05
46	E_u	399	384	0.05
47	E_u	308	296	0.01
47	E_u	308	296	0.01
48	E_u	248	239	0.01
48	E_u	248	239	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53932.4 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 51969.3 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 QCISD/6-31G

A	B	C
0.07563	0.05385	0.05385

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

Geometric Data calculated at QCISD/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
C2	0.000	0.000	-0.799
C3	0.000	1.453	1.372
C4	-1.259	-0.727	1.372
C5	1.259	-0.727	1.372
C6	0.000	-1.453	-1.372
C7	-1.259	0.727	-1.372
C8	1.259	0.727	-1.372
H9	0.000	1.407	2.476
H10	-0.895	2.017	1.062
H11	0.895	2.017	1.062
H12	-1.218	-0.703	2.476
H13	-1.299	-1.783	1.062
H14	-2.194	-0.234	1.062
H15	1.218	-0.703	2.476
H16	2.194	-0.234	1.062
H17	1.299	-1.783	1.062
H18	0.000	-1.407	-2.476
H19	-0.895	-2.017	-1.062
H20	0.895	-2.017	-1.062
H21	-1.218	0.703	-2.476
H22	-1.299	1.783	-1.062
H23	-2.194	0.234	-1.062
H24	1.218	0.703	-2.476
H25	2.194	0.234	-1.062
H26	1.299	1.783	-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		1.5987	1.5620	1.5620	1.5620	2.6129	2.6129	2.6129	2.1884	2.2219	2.2219	2.1884	2.2219	2.2219	2.1884	2.2219	2.2219	3.5643	2.8865	2.8865	3.5643	2.8865	2.8865	3.5643	2.8865	2.8865
C2	1.5987		2.6129	2.6129	2.6129	1.5620	1.5620	1.5620	3.5643	2.8865	2.8865	3.5643	2.8865	2.8865	3.5643	2.8865	2.8865	2.1884	2.2219	2.2219	2.1884	2.2219	2.2219	2.1884	2.2219	2.2219
C3	1.5620	2.6129		2.5171	2.5171	3.9973	3.1053	3.1053	1.1044	1.1019	1.1019	2.7117	3.5012	2.7848	2.7117	2.7848	3.5012	4.7943	4.3320	4.3320	4.1051	2.7788	3.4965	4.1051	3.4965	2.7788
C4	1.5620	2.6129	2.5171		2.5171	3.1053	3.1054	3.9973	2.7117	2.7848	3.5012	1.1044	1.1019	1.1019	2.7117	3.5012	2.7848	4.1051	2.7788	3.4965	4.1051	3.4965	2.7788	4.7943	4.3320	4.3320
C5	1.5620	2.6129	2.5171	2.5171		3.1053	3.9973	3.1054	2.7117	3.5012	2.7848	2.7117	2.7848	3.5012	1.1044	1.1019	1.1019	4.1051	3.4965	2.7788	4.7943	4.3320	4.3320	4.1051	2.7788	3.4965
C6	2.6129	1.5620	3.9973	3.1053	3.1053		2.5171	2.5171	4.7943	4.3320	4.3320	4.1051	2.7788	3.4965	4.1051	3.4965	2.7788	1.1044	1.1019	1.1019	2.7117	3.5012	2.7848	2.7117	2.7848	3.5012
C7	2.6129	1.5620	3.1053	3.1054	3.9973	2.5171		2.5171	4.1051	2.7788	3.4965	4.1051	3.4965	2.7788	4.7943	4.3320	4.3320	2.7117	2.7848	3.5012	1.1044	1.1019	1.1019	2.7117	3.5012	2.7848
C8	2.6129	1.5620	3.1053	3.9973	3.1054	2.5171	2.5171		4.1051	3.4965	2.7788	4.7943	4.3320	4.3320	4.1051	2.7788	3.4965	2.7117	3.5012	2.7848	2.7117	2.7848	3.5012	1.1044	1.1019	1.1019
H9	2.1884	3.5643	1.1044	2.7117	2.7117	4.7943	4.1051	4.1051		1.7807	1.7807	2.4368	3.7233	3.0827	2.4368	3.0827	3.7233	5.6949	5.0036	5.0036	5.1472	3.7873	4.3248	5.1472	4.3248	3.7873
H10	2.2219	2.8865	1.1019	2.7848	3.5012	4.3320	2.7788	3.4965	1.7807		1.7893	3.0827	3.8215	2.5986	3.7233	3.8215	4.3878	5.0036	4.5586	4.8972	3.7873	2.1747	3.0625	4.3248	4.1509	3.0625
H11	2.2219	2.8865	1.1019	3.5012	2.7848	4.3320	3.4965	2.7788	1.7807	1.7893		3.7233	4.3878	3.8215	3.0827	2.5986	3.8215	5.0036	4.8972	4.5586	4.3248	3.0625	4.1509	3.7873	3.0625	2.1747
H12	2.1884	3.5643	2.7117	1.1044	2.7117	4.1051	4.1051	4.7943	2.4368	3.0827	3.7233		1.7807	1.7807	2.4368	3.7233	3.0827	5.1472	3.7873	4.3248	5.1472	4.3248	3.7873	5.6949	5.0036	5.0036
H13	2.2219	2.8865	3.5012	1.1019	2.7848	2.7788	3.4965	4.3320	3.7233	3.8215	4.3878	1.7807		1.7893	3.0827	3.8215	2.5986	3.7873	2.1747	3.0625	4.3248	4.1509	3.0625	5.0036	4.5586	4.8972
H14	2.2219	2.8865	2.7848	1.1019	3.5012	3.4965	2.7788	4.3320	3.0827	2.5986	3.8215	1.7807	1.7893		3.7233	4.3878	3.8215	4.3248	3.0625	4.1509	3.7873	3.0625	2.1747	5.0036	4.8972	4.5586
H15	2.1884	3.5643	2.7117	2.7117	1.1044	4.1051	4.7943	4.1051	2.4368	3.7233	3.0827	2.4368	3.0827	3.7233		1.7807	1.7807	5.1472	4.3248	3.7873	5.6949	5.0036	5.0036	5.1472	3.7873	4.3248
H16	2.2219	2.8865	2.7848	3.5012	1.1019	3.4965	4.3320	2.7788	3.0827	3.8215	2.5986	3.7233	3.8215	4.3878	1.7807		1.7893	4.3248	4.1509	3.0625	5.0036	4.5586	4.8972	3.7873	2.1747	3.0625
H17	2.2219	2.8865	3.5012	2.7848	1.1019	2.7788	4.3320	3.4965	3.7233	4.3878	3.8215	3.0827	2.5986	3.8215	1.7807	1.7893		3.7873	3.0625	2.1747	5.0036	4.8972	4.5586	4.3248	3.0625	4.1509
H18	3.5643	2.1884	4.7943	4.1051	4.1051	1.1044	2.7117	2.7117	5.6949	5.0036	5.0036	5.1472	3.7873	4.3248	5.1472	4.3248	3.7873		1.7807	1.7807	2.4368	3.7233	3.0827	2.4368	3.0827	3.7233
H19	2.8865	2.2219	4.3320	2.7788	3.4965	1.1019	2.7848	3.5012	5.0036	4.5586	4.8972	3.7873	2.1747	3.0625	4.3248	4.1509	3.0625	1.7807		1.7893	3.0827	3.8215	2.5986	3.7233	3.8215	4.3878
H20	2.8865	2.2219	4.3320	3.4965	2.7788	1.1019	3.5012	2.7848	5.0036	4.8972	4.5586	4.3248	3.0625	4.1509	3.7873	3.0625	2.1747	1.7807	1.7893		3.7233	4.3878	3.8215	3.0827	2.5986	3.8215
H21	3.5643	2.1884	4.1051	4.1051	4.7943	2.7117	1.1044	2.7117	5.1472	3.7873	4.3248	5.1472	4.3248	3.7873	5.6949	5.0036	5.0036	2.4368	3.0827	3.7233		1.7807	1.7807	2.4368	3.7233	3.0827
H22	2.8865	2.2219	2.7788	3.4965	4.3320	3.5012	1.1019	2.7848	3.7873	2.1747	3.0625	4.3248	4.1509	3.0625	5.0036	4.5586	4.8972	3.7233	3.8215	4.3878	1.7807		1.7893	3.0827	3.8215	2.5986
H23	2.8865	2.2219	3.4965	2.7788	4.3320	2.7848	1.1019	3.5012	4.3248	3.0625	4.1509	3.7873	3.0625	2.1747	5.0036	4.8972	4.5586	3.0827	2.5986	3.8215	1.7807	1.7893		3.7233	4.3878	3.8215
H24	3.5643	2.1884	4.1051	4.7943	4.1051	2.7117	2.7117	1.1044	5.1472	4.3248	3.7873	5.6949	5.0036	5.0036	5.1472	3.7873	4.3248	2.4368	3.7233	3.0827	2.4368	3.0827	3.7233		1.7807	1.7807
H25	2.8865	2.2219	3.4965	4.3320	2.7788	2.7848	3.5012	1.1019	4.3248	4.1509	3.0625	5.0036	4.5586	4.8972	3.7873	2.1747	3.0625	3.0827	3.8215	2.5986	3.7233	3.8215	4.3878	1.7807		1.7893
H26	2.8865	2.2219	2.7788	4.3320	3.4965	3.5012	2.7848	1.1019	3.7873	3.0625	2.1747	5.0036	4.8972	4.5586	4.3248	3.0625	4.1509	3.7233	4.3878	3.8215	3.0827	2.5986	3.8215	1.7807	1.7893

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.514	C1	C2	C7	111.514
C1	C2	C8	111.514	C1	C3	H9	109.108
C1	C3	H10	111.874	C1	C3	H11	111.874
C1	C4	H12	109.108	C1	C4	H13	111.874
C1	C4	H14	111.874	C1	C5	H15	109.108
C1	C5	H16	111.874	C1	C5	H17	111.874
C2	C1	C3	111.514	C2	C1	C4	111.514
C2	C1	C5	111.514	C2	C6	H18	109.108
C2	C6	H19	111.874	C2	C6	H20	111.874
C2	C7	H21	109.108	C2	C7	H22	111.874
C2	C7	H23	111.874	C2	C8	H24	109.108
C2	C8	H25	111.874	C2	C8	H26	111.874
C3	C1	C4	107.354	C3	C1	C5	107.354
C4	C1	C5	107.354	C6	C2	C7	107.354
C6	C2	C8	107.354	C7	C2	C8	107.354
H9	C3	H10	107.623	H9	C3	H11	107.623
H10	C3	H11	108.561	H12	C4	H13	107.623
H12	C4	H14	107.623	H13	C4	H14	108.561
H15	C5	H16	107.623	H15	C5	H17	107.623
H16	C5	H17	108.561	H18	C6	H19	107.623
H18	C6	H20	107.623	H19	C6	H20	108.561
H21	C7	H22	107.623	H21	C7	H23	107.623
H22	C7	H23	108.561	H24	C8	H25	107.623
H24	C8	H26	107.623	H25	C8	H26	108.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G

States and conformations

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

using model chemistry: QCISD/6-31G

States and conformations

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