CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-312.370215
Energy at 298.15K
HF Energy	-311.702789
Nuclear repulsion energy	435.907685

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3212	3001	0.00
2	A_1g	3158	2951	0.00
3	A_1g	1649	1541	0.00
4	A_1g	1555	1453	0.00
5	A_1g	1376	1285	0.00
6	A_1g	933	872	0.00
7	A_1g	658	615	0.00
8	A_1g	400	373	0.00
9	A_1u	3231	3019	0.00
10	A_1u	1635	1528	0.00
11	A_1u	1044	976	0.00
12	A_1u	304	284	0.00
13	A_1u	76i	71i	0.00
14	A_2g	3211	3000	0.00
15	A_2g	1606	1500	0.00
16	A_2g	1028	961	0.00
17	A_2g	203	190	0.00
18	A_2u	3205	2994	141.03
19	A_2u	3144	2937	39.02
20	A_2u	1652	1543	29.84
21	A_2u	1534	1434	25.84
22	A_2u	1299	1214	29.86
23	A_2u	813	759	3.00
24	A_2u	508	474	0.35
25	E_g	3231	3019	0.00
25	E_g	3231	3019	0.00
26	E_g	3195	2985	0.00
26	E_g	3195	2985	0.00
27	E_g	3139	2933	0.00
27	E_g	3139	2933	0.00
28	E_g	1652	1544	0.00
28	E_g	1652	1544	0.00
29	E_g	1622	1515	0.00
29	E_g	1622	1515	0.00
30	E_g	1511	1412	0.00
30	E_g	1511	1412	0.00
31	E_g	1342	1254	0.00
31	E_g	1342	1254	0.00
32	E_g	1148	1073	0.00
32	E_g	1148	1073	0.00
33	E_g	978	913	0.00
33	E_g	978	913	0.00
34	E_g	493	460	0.00
34	E_g	493	460	0.00
35	E_g	411	384	0.00
35	E_g	411	384	0.00
36	E_g	261	244	0.00
36	E_g	261	244	0.00
37	E_u	3225	3013	99.20
37	E_u	3225	3013	99.20
38	E_u	3199	2989	1.04
38	E_u	3199	2989	1.04
39	E_u	3143	2936	27.33
39	E_u	3143	2936	27.33
40	E_u	1636	1529	13.26
40	E_u	1636	1529	13.26
41	E_u	1618	1512	0.88
41	E_u	1618	1512	0.88
42	E_u	1522	1422	19.77
42	E_u	1522	1422	19.77
43	E_u	1281	1197	6.59
43	E_u	1281	1197	6.60
44	E_u	1098	1026	0.61
44	E_u	1098	1026	0.61
45	E_u	977	912	1.26
45	E_u	977	912	1.26
46	E_u	409	382	0.21
46	E_u	409	382	0.21
47	E_u	317	296	0.01
47	E_u	317	296	0.01
48	E_u	276	258	0.02
48	E_u	276	258	0.02

Unscaled Zero Point Vibrational Energy (zpe) 56320.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 52626.2 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 CISD/3-21G*

A	B	C
0.07699	0.05485	0.05485

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

Geometric Data calculated at CISD/3-21G*

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	1.442	1.360
C4	-1.249	-0.721	1.360
C5	1.249	-0.721	1.360
C6	0.000	-1.442	-1.360
C7	-1.249	0.721	-1.360
C8	1.249	0.721	-1.360
H9	0.000	1.391	2.451
H10	-0.886	1.994	1.051
H11	0.886	1.994	1.051
H12	-1.205	-0.696	2.451
H13	-1.284	-1.764	1.051
H14	-2.170	-0.230	1.051
H15	1.205	-0.696	2.451
H16	2.170	-0.230	1.051
H17	1.284	-1.764	1.051
H18	0.000	-1.391	-2.451
H19	-0.886	-1.994	-1.051
H20	0.886	-1.994	-1.051
H21	-1.205	0.696	-2.451
H22	-1.284	1.764	-1.051
H23	-2.170	0.230	-1.051
H24	1.205	0.696	-2.451
H25	2.170	0.230	-1.051
H26	1.284	1.764	-1.051

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		1.5781	1.5508	1.5508	1.5508	2.5882	2.5882	2.5882	2.1671	2.1981	2.1981	2.1671	2.1981	2.1981	2.1671	2.1981	2.1981	3.5258	2.8548	2.8548	3.5258	2.8548	2.8548	3.5258	2.8548	2.8548
C2	1.5781		2.5882	2.5882	2.5882	1.5508	1.5508	1.5508	3.5258	2.8548	2.8548	3.5258	2.8548	2.8548	3.5258	2.8548	2.8548	2.1671	2.1981	2.1981	2.1671	2.1981	2.1981	2.1671	2.1981	2.1981
C3	1.5508	2.5882		2.4972	2.4972	3.9645	3.0791	3.0791	1.0915	1.0889	1.0889	2.6849	3.4677	2.7569	2.6849	2.7569	3.4677	4.7487	4.2906	4.2906	4.0660	2.7513	3.4633	4.0660	3.4633	2.7513
C4	1.5508	2.5882	2.4972		2.4972	3.0791	3.0791	3.9645	2.6849	2.7569	3.4677	1.0915	1.0889	1.0889	2.6849	3.4677	2.7569	4.0660	2.7513	3.4633	4.0660	3.4633	2.7513	4.7487	4.2906	4.2906
C5	1.5508	2.5882	2.4972	2.4972		3.0791	3.9645	3.0791	2.6849	3.4677	2.7569	2.6849	2.7569	3.4677	1.0915	1.0889	1.0889	4.0660	3.4633	2.7513	4.7487	4.2906	4.2906	4.0660	2.7513	3.4633
C6	2.5882	1.5508	3.9645	3.0791	3.0791		2.4972	2.4972	4.7487	4.2906	4.2906	4.0660	2.7513	3.4633	4.0660	3.4633	2.7513	1.0915	1.0889	1.0889	2.6849	3.4677	2.7569	2.6849	2.7569	3.4677
C7	2.5882	1.5508	3.0791	3.0791	3.9645	2.4972		2.4972	4.0660	2.7513	3.4633	4.0660	3.4633	2.7513	4.7487	4.2906	4.2906	2.6849	2.7569	3.4677	1.0915	1.0889	1.0889	2.6849	3.4677	2.7569
C8	2.5882	1.5508	3.0791	3.9645	3.0791	2.4972	2.4972		4.0660	3.4633	2.7513	4.7487	4.2906	4.2906	4.0660	2.7513	3.4633	2.6849	3.4677	2.7569	2.6849	2.7569	3.4677	1.0915	1.0889	1.0889
H9	2.1671	3.5258	1.0915	2.6849	2.6849	4.7487	4.0660	4.0660		1.7627	1.7627	2.4097	3.6832	3.0490	2.4097	3.0490	3.6832	5.6361	4.9509	4.9509	5.0950	3.7487	4.2804	5.0950	4.2804	3.7487
H10	2.1981	2.8548	1.0889	2.7569	3.4677	4.2906	2.7513	3.4633	1.7627		1.7718	3.0490	3.7800	2.5687	3.6832	3.7800	4.3404	4.9509	4.5092	4.8448	3.7487	2.1524	3.0305	4.2804	4.1078	3.0305
H11	2.1981	2.8548	1.0889	3.4677	2.7569	4.2906	3.4633	2.7513	1.7627	1.7718		3.6832	4.3404	3.7800	3.0490	2.5687	3.7800	4.9509	4.8448	4.5092	4.2804	3.0305	4.1078	3.7487	3.0305	2.1524
H12	2.1671	3.5258	2.6849	1.0915	2.6849	4.0660	4.0660	4.7487	2.4097	3.0490	3.6832		1.7627	1.7627	2.4097	3.6832	3.0490	5.0950	3.7487	4.2804	5.0950	4.2804	3.7487	5.6361	4.9509	4.9509
H13	2.1981	2.8548	3.4677	1.0889	2.7569	2.7513	3.4633	4.2906	3.6832	3.7800	4.3404	1.7627		1.7718	3.0490	3.7800	2.5687	3.7487	2.1524	3.0305	4.2804	4.1078	3.0305	4.9509	4.5092	4.8448
H14	2.1981	2.8548	2.7569	1.0889	3.4677	3.4633	2.7513	4.2906	3.0490	2.5687	3.7800	1.7627	1.7718		3.6832	4.3404	3.7800	4.2804	3.0305	4.1078	3.7487	3.0305	2.1524	4.9509	4.8448	4.5092
H15	2.1671	3.5258	2.6849	2.6849	1.0915	4.0660	4.7487	4.0660	2.4097	3.6832	3.0490	2.4097	3.0490	3.6832		1.7627	1.7627	5.0950	4.2804	3.7487	5.6361	4.9509	4.9509	5.0950	3.7487	4.2804
H16	2.1981	2.8548	2.7569	3.4677	1.0889	3.4633	4.2906	2.7513	3.0490	3.7800	2.5687	3.6832	3.7800	4.3404	1.7627		1.7718	4.2804	4.1078	3.0305	4.9509	4.5092	4.8448	3.7487	2.1524	3.0305
H17	2.1981	2.8548	3.4677	2.7569	1.0889	2.7513	4.2906	3.4633	3.6832	4.3404	3.7800	3.0490	2.5687	3.7800	1.7627	1.7718		3.7487	3.0305	2.1524	4.9509	4.8448	4.5092	4.2804	3.0305	4.1078
H18	3.5258	2.1671	4.7487	4.0660	4.0660	1.0915	2.6849	2.6849	5.6361	4.9509	4.9509	5.0950	3.7487	4.2804	5.0950	4.2804	3.7487		1.7627	1.7627	2.4097	3.6832	3.0490	2.4097	3.0490	3.6832
H19	2.8548	2.1981	4.2906	2.7513	3.4633	1.0889	2.7569	3.4677	4.9509	4.5092	4.8448	3.7487	2.1524	3.0305	4.2804	4.1078	3.0305	1.7627		1.7718	3.0490	3.7800	2.5687	3.6832	3.7800	4.3404
H20	2.8548	2.1981	4.2906	3.4633	2.7513	1.0889	3.4677	2.7569	4.9509	4.8448	4.5092	4.2804	3.0305	4.1078	3.7487	3.0305	2.1524	1.7627	1.7718		3.6832	4.3404	3.7800	3.0490	2.5687	3.7800
H21	3.5258	2.1671	4.0660	4.0660	4.7487	2.6849	1.0915	2.6849	5.0950	3.7487	4.2804	5.0950	4.2804	3.7487	5.6361	4.9509	4.9509	2.4097	3.0490	3.6832		1.7627	1.7627	2.4097	3.6832	3.0490
H22	2.8548	2.1981	2.7513	3.4633	4.2906	3.4677	1.0889	2.7569	3.7487	2.1524	3.0305	4.2804	4.1078	3.0305	4.9509	4.5092	4.8448	3.6832	3.7800	4.3404	1.7627		1.7718	3.0490	3.7800	2.5687
H23	2.8548	2.1981	3.4633	2.7513	4.2906	2.7569	1.0889	3.4677	4.2804	3.0305	4.1078	3.7487	3.0305	2.1524	4.9509	4.8448	4.5092	3.0490	2.5687	3.7800	1.7627	1.7718		3.6832	4.3404	3.7800
H24	3.5258	2.1671	4.0660	4.7487	4.0660	2.6849	2.6849	1.0915	5.0950	4.2804	3.7487	5.6361	4.9509	4.9509	5.0950	3.7487	4.2804	2.4097	3.6832	3.0490	2.4097	3.0490	3.6832		1.7627	1.7627
H25	2.8548	2.1981	3.4633	4.2906	2.7513	2.7569	3.4677	1.0889	4.2804	4.1078	3.0305	4.9509	4.5092	4.8448	3.7487	2.1524	3.0305	3.0490	3.7800	2.5687	3.6832	3.7800	4.3404	1.7627		1.7718
H26	2.8548	2.1981	2.7513	4.2906	3.4633	3.4677	2.7569	1.0889	3.7487	3.0305	2.1524	4.9509	4.8448	4.5092	4.2804	3.0305	4.1078	3.6832	4.3404	3.7800	3.0490	2.5687	3.7800	1.7627	1.7718

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.617	C1	C2	C7	111.617
C1	C2	C8	111.617	C1	C3	H9	108.962
C1	C3	H10	111.551	C1	C3	H11	111.551
C1	C4	H12	108.962	C1	C4	H13	111.551
C1	C4	H14	111.551	C1	C5	H15	108.962
C1	C5	H16	111.551	C1	C5	H17	111.551
C2	C1	C3	111.617	C2	C1	C4	111.617
C2	C1	C5	111.617	C2	C6	H18	108.962
C2	C6	H19	111.551	C2	C6	H20	111.551
C2	C7	H21	108.962	C2	C7	H22	111.551
C2	C7	H23	111.551	C2	C8	H24	108.962
C2	C8	H25	111.551	C2	C8	H26	111.551
C3	C1	C4	107.243	C3	C1	C5	107.243
C4	C1	C5	107.243	C6	C2	C7	107.243
C6	C2	C8	107.243	C7	C2	C8	107.243
H9	C3	H10	107.879	H9	C3	H11	107.879
H10	C3	H11	108.883	H12	C4	H13	107.879
H12	C4	H14	107.879	H13	C4	H14	108.883
H15	C5	H16	107.879	H15	C5	H17	107.879
H16	C5	H17	108.883	H18	C6	H19	107.879
H18	C6	H20	107.879	H19	C6	H20	108.883
H21	C7	H22	107.879	H21	C7	H23	107.879
H22	C7	H23	108.883	H24	C8	H25	107.879
H24	C8	H26	107.879	H25	C8	H26	108.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/3-21G*

States and conformations

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

using model chemistry: CISD/3-21G*

States and conformations

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