CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-314.580764
Energy at 298.15K
HF Energy	-313.418514
Nuclear repulsion energy	436.627154

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3158	2989	0.00
2	A_1g	3091	2926	0.00
3	A_1g	1576	1491	0.00
4	A_1g	1497	1417	0.00
5	A_1g	1344	1272	0.00
6	A_1g	930	880	0.00
7	A_1g	666	630	0.00
8	A_1g	399	378	0.00
9	A_1u	3178	3008	0.00
10	A_1u	1560	1477	0.00
11	A_1u	989	936	0.00
12	A_1u	293	277	0.00
13	A_1u	95i	90i	0.00
14	A_2g	3158	2989	0.00
15	A_2g	1530	1448	0.00
16	A_2g	976	923	0.00
17	A_2g	173	164	0.00
18	A_2u	3152	2983	142.11
19	A_2u	3079	2915	37.26
20	A_2u	1577	1493	26.19
21	A_2u	1474	1395	25.40
22	A_2u	1253	1186	23.00
23	A_2u	827	783	3.27
24	A_2u	504	477	0.04
25	E_g	3177	3007	0.00
25	E_g	3177	3007	0.00
26	E_g	3143	2975	0.00
26	E_g	3143	2975	0.00
27	E_g	3075	2911	0.00
27	E_g	3075	2911	0.00
28	E_g	1579	1495	0.00
28	E_g	1579	1495	0.00
29	E_g	1545	1462	0.00
29	E_g	1545	1462	0.00
30	E_g	1451	1374	0.00
30	E_g	1451	1374	0.00
31	E_g	1324	1253	0.00
31	E_g	1324	1253	0.00
32	E_g	1095	1036	0.00
32	E_g	1095	1036	0.00
33	E_g	963	911	0.00
33	E_g	963	911	0.00
34	E_g	486	460	0.00
34	E_g	486	460	0.00
35	E_g	407	385	0.00
35	E_g	407	385	0.00
36	E_g	250	236	0.00
36	E_g	250	236	0.00
37	E_u	3170	3001	100.35
37	E_u	3170	3001	100.35
38	E_u	3147	2979	1.05
38	E_u	3147	2979	1.05
39	E_u	3079	2915	31.14
39	E_u	3079	2915	31.14
40	E_u	1562	1478	11.53
40	E_u	1562	1478	11.53
41	E_u	1542	1459	0.56
41	E_u	1542	1459	0.56
42	E_u	1460	1382	14.95
42	E_u	1460	1382	14.95
43	E_u	1256	1188	3.88
43	E_u	1256	1188	3.88
44	E_u	1046	990	0.19
44	E_u	1046	990	0.19
45	E_u	973	921	1.38
45	E_u	973	921	1.38
46	E_u	403	381	0.07
46	E_u	403	381	0.07
47	E_u	313	297	0.01
47	E_u	313	297	0.01
48	E_u	268	253	0.01
48	E_u	268	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54854.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 51920.2 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/6-31G*

A	B	C
0.07762	0.05506	0.05506

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

Geometric Data calculated at CCD/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.432	1.358
C4	-1.240	-0.716	1.358
C5	1.240	-0.716	1.358
C6	0.000	-1.432	-1.358
C7	-1.240	0.716	-1.358
C8	1.240	0.716	-1.358
H9	0.000	1.388	2.454
H10	-0.888	1.998	1.056
H11	0.888	1.998	1.056
H12	-1.202	-0.694	2.454
H13	-1.286	-1.768	1.056
H14	-2.174	-0.230	1.056
H15	1.202	-0.694	2.454
H16	2.174	-0.230	1.056
H17	1.286	-1.768	1.056
H18	0.000	-1.388	-2.454
H19	-0.888	-1.998	-1.056
H20	0.888	-1.998	-1.056
H21	-1.202	0.694	-2.454
H22	-1.286	1.768	-1.056
H23	-2.174	0.230	-1.056
H24	1.202	0.694	-2.454
H25	2.174	0.230	-1.056
H26	1.286	1.768	-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		1.5777	1.5412	1.5412	1.5412	2.5806	2.5806	2.5806	2.1679	2.2028	2.2028	2.1679	2.2028	2.2028	2.1679	2.2028	2.2028	3.5277	2.8605	2.8605	3.5277	2.8606	2.8605	3.5277	2.8605	2.8606
C2	1.5777		2.5806	2.5806	2.5806	1.5412	1.5412	1.5412	3.5277	2.8605	2.8605	3.5277	2.8606	2.8605	3.5277	2.8605	2.8606	2.1679	2.2028	2.2028	2.1679	2.2028	2.2028	2.1679	2.2028	2.2028
C3	1.5412	2.5806		2.4809	2.4809	3.9473	3.0702	3.0702	1.0976	1.0954	1.0954	2.6772	3.4625	2.7537	2.6772	2.7537	3.4625	4.7419	4.2873	4.2873	4.0648	2.7553	3.4637	4.0648	3.4637	2.7553
C4	1.5412	2.5806	2.4809		2.4809	3.0702	3.0702	3.9473	2.6772	2.7537	3.4625	1.0976	1.0954	1.0954	2.6772	3.4625	2.7537	4.0648	2.7553	3.4637	4.0648	3.4637	2.7553	4.7419	4.2873	4.2873
C5	1.5412	2.5806	2.4809	2.4809		3.0702	3.9473	3.0702	2.6772	3.4625	2.7537	2.6772	2.7537	3.4625	1.0976	1.0954	1.0954	4.0648	3.4637	2.7553	4.7419	4.2873	4.2873	4.0648	2.7553	3.4637
C6	2.5806	1.5412	3.9473	3.0702	3.0702		2.4809	2.4809	4.7419	4.2873	4.2873	4.0648	2.7553	3.4637	4.0648	3.4637	2.7553	1.0976	1.0954	1.0954	2.6772	3.4625	2.7537	2.6772	2.7537	3.4625
C7	2.5806	1.5412	3.0702	3.0702	3.9473	2.4809		2.4809	4.0648	2.7553	3.4637	4.0648	3.4637	2.7553	4.7419	4.2873	4.2873	2.6772	2.7537	3.4625	1.0976	1.0954	1.0954	2.6772	3.4625	2.7537
C8	2.5806	1.5412	3.0702	3.9473	3.0702	2.4809	2.4809		4.0648	3.4637	2.7553	4.7419	4.2873	4.2873	4.0648	2.7553	3.4637	2.6772	3.4625	2.7537	2.6772	2.7537	3.4625	1.0976	1.0954	1.0954
H9	2.1679	3.5277	1.0976	2.6772	2.6772	4.7419	4.0648	4.0648		1.7658	1.7658	2.4034	3.6838	3.0499	2.4034	3.0499	3.6838	5.6391	4.9570	4.9570	5.1013	3.7576	4.2881	5.1013	4.2881	3.7576
H10	2.2028	2.8605	1.0954	2.7537	3.4625	4.2873	2.7553	3.4637	1.7658		1.7759	3.0499	3.7872	2.5730	3.6838	3.7872	4.3488	4.9570	4.5196	4.8560	3.7576	2.1606	3.0393	4.2881	4.1183	3.0393
H11	2.2028	2.8605	1.0954	3.4625	2.7537	4.2873	3.4637	2.7553	1.7658	1.7759		3.6838	4.3488	3.7872	3.0499	2.5730	3.7872	4.9570	4.8560	4.5196	4.2881	3.0393	4.1183	3.7576	3.0393	2.1606
H12	2.1679	3.5277	2.6772	1.0976	2.6772	4.0648	4.0648	4.7419	2.4034	3.0499	3.6838		1.7658	1.7658	2.4034	3.6838	3.0499	5.1013	3.7576	4.2881	5.1013	4.2881	3.7576	5.6391	4.9570	4.9570
H13	2.2028	2.8606	3.4625	1.0954	2.7537	2.7553	3.4637	4.2873	3.6838	3.7872	4.3488	1.7658		1.7759	3.0499	3.7872	2.5730	3.7576	2.1606	3.0393	4.2881	4.1183	3.0393	4.9570	4.5196	4.8560
H14	2.2028	2.8605	2.7537	1.0954	3.4625	3.4637	2.7553	4.2873	3.0499	2.5730	3.7872	1.7658	1.7759		3.6838	4.3488	3.7872	4.2881	3.0393	4.1183	3.7576	3.0393	2.1606	4.9570	4.8560	4.5196
H15	2.1679	3.5277	2.6772	2.6772	1.0976	4.0648	4.7419	4.0648	2.4034	3.6838	3.0499	2.4034	3.0499	3.6838		1.7658	1.7658	5.1013	4.2881	3.7576	5.6391	4.9570	4.9570	5.1013	3.7576	4.2881
H16	2.2028	2.8605	2.7537	3.4625	1.0954	3.4637	4.2873	2.7553	3.0499	3.7872	2.5730	3.6838	3.7872	4.3488	1.7658		1.7759	4.2881	4.1183	3.0393	4.9570	4.5196	4.8560	3.7576	2.1606	3.0393
H17	2.2028	2.8606	3.4625	2.7537	1.0954	2.7553	4.2873	3.4637	3.6838	4.3488	3.7872	3.0499	2.5730	3.7872	1.7658	1.7759		3.7576	3.0393	2.1606	4.9570	4.8560	4.5196	4.2881	3.0393	4.1183
H18	3.5277	2.1679	4.7419	4.0648	4.0648	1.0976	2.6772	2.6772	5.6391	4.9570	4.9570	5.1013	3.7576	4.2881	5.1013	4.2881	3.7576		1.7658	1.7658	2.4034	3.6838	3.0499	2.4034	3.0499	3.6838
H19	2.8605	2.2028	4.2873	2.7553	3.4637	1.0954	2.7537	3.4625	4.9570	4.5196	4.8560	3.7576	2.1606	3.0393	4.2881	4.1183	3.0393	1.7658		1.7759	3.0499	3.7872	2.5730	3.6838	3.7872	4.3488
H20	2.8605	2.2028	4.2873	3.4637	2.7553	1.0954	3.4625	2.7537	4.9570	4.8560	4.5196	4.2881	3.0393	4.1183	3.7576	3.0393	2.1606	1.7658	1.7759		3.6838	4.3488	3.7872	3.0499	2.5730	3.7872
H21	3.5277	2.1679	4.0648	4.0648	4.7419	2.6772	1.0976	2.6772	5.1013	3.7576	4.2881	5.1013	4.2881	3.7576	5.6391	4.9570	4.9570	2.4034	3.0499	3.6838		1.7658	1.7658	2.4034	3.6838	3.0499
H22	2.8606	2.2028	2.7553	3.4637	4.2873	3.4625	1.0954	2.7537	3.7576	2.1606	3.0393	4.2881	4.1183	3.0393	4.9570	4.5196	4.8560	3.6838	3.7872	4.3488	1.7658		1.7759	3.0499	3.7872	2.5730
H23	2.8605	2.2028	3.4637	2.7553	4.2873	2.7537	1.0954	3.4625	4.2881	3.0393	4.1183	3.7576	3.0393	2.1606	4.9570	4.8560	4.5196	3.0499	2.5730	3.7872	1.7658	1.7759		3.6838	4.3488	3.7872
H24	3.5277	2.1679	4.0648	4.7419	4.0648	2.6772	2.6772	1.0976	5.1013	4.2881	3.7576	5.6391	4.9570	4.9570	5.1013	3.7576	4.2881	2.4034	3.6838	3.0499	2.4034	3.0499	3.6838		1.7658	1.7658
H25	2.8605	2.2028	3.4637	4.2873	2.7553	2.7537	3.4625	1.0954	4.2881	4.1183	3.0393	4.9570	4.5196	4.8560	3.7576	2.1606	3.0393	3.0499	3.7872	2.5730	3.6838	3.7872	4.3488	1.7658		1.7759
H26	2.8606	2.2028	2.7553	4.2873	3.4637	3.4625	2.7537	1.0954	3.7576	3.0393	2.1606	4.9570	4.8560	4.5196	4.2881	3.0393	4.1183	3.6838	4.3488	3.7872	3.0499	2.5730	3.7872	1.7658	1.7759

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.664	C1	C2	C7	111.664
C1	C2	C8	111.664	C1	C3	H9	109.329
C1	C3	H10	112.221	C1	C3	H11	112.221
C1	C4	H12	109.329	C1	C4	H13	112.221
C1	C4	H14	112.221	C1	C5	H15	109.329
C1	C5	H16	112.221	C1	C5	H17	112.221
C2	C1	C3	111.664	C2	C1	C4	111.664
C2	C1	C5	111.664	C2	C6	H18	109.329
C2	C6	H19	112.221	C2	C6	H20	112.221
C2	C7	H21	109.329	C2	C7	H22	112.221
C2	C7	H23	112.221	C2	C8	H24	109.329
C2	C8	H25	112.221	C2	C8	H26	112.221
C3	C1	C4	107.192	C3	C1	C5	107.192
C4	C1	C5	107.192	C6	C2	C7	107.192
C6	C2	C8	107.192	C7	C2	C8	107.192
H9	C3	H10	107.264	H9	C3	H11	107.264
H10	C3	H11	108.306	H12	C4	H13	107.264
H12	C4	H14	107.264	H13	C4	H14	108.306
H15	C5	H16	107.264	H15	C5	H17	107.264
H16	C5	H17	108.306	H18	C6	H19	107.264
H18	C6	H20	107.264	H19	C6	H20	108.306
H21	C7	H22	107.264	H21	C7	H23	107.264
H22	C7	H23	108.306	H24	C8	H25	107.264
H24	C8	H26	107.264	H25	C8	H26	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G*

States and conformations

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

using model chemistry: CCD/6-31G*

States and conformations

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