CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-312.454040
Energy at 298.15K
HF Energy	-311.701139
Nuclear repulsion energy	434.448299

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3153	2999	0.00
2	A_1g	3086	2936	0.00
3	A_1g	1616	1537	0.00
4	A_1g	1513	1439	0.00
5	A_1g	1331	1266	0.00
6	A_1g	900	856	0.00
7	A_1g	638	606	0.00
8	A_1g	391	372	0.00
9	A_1u	3174	3019	0.00
10	A_1u	1603	1525	0.00
11	A_1u	1018	969	0.00
12	A_1u	299	284	0.00
13	A_1u	73i	70i	0.00
14	A_2g	3155	3001	0.00
15	A_2g	1573	1497	0.00
16	A_2g	1004	955	0.00
17	A_2g	205	195	0.00
18	A_2u	3147	2994	128.91
19	A_2u	3076	2927	34.92
20	A_2u	1619	1541	27.29
21	A_2u	1489	1416	24.12
22	A_2u	1263	1201	27.94
23	A_2u	786	748	3.51
24	A_2u	493	469	0.36
25	E_g	3174	3019	0.00
25	E_g	3174	3019	0.00
26	E_g	3139	2986	0.00
26	E_g	3139	2986	0.00
27	E_g	3074	2924	0.00
27	E_g	3074	2924	0.00
28	E_g	1619	1540	0.00
28	E_g	1619	1540	0.00
29	E_g	1590	1513	0.00
29	E_g	1590	1513	0.00
30	E_g	1467	1395	0.00
30	E_g	1467	1395	0.00
31	E_g	1302	1239	0.00
31	E_g	1302	1239	0.00
32	E_g	1117	1063	0.00
32	E_g	1117	1063	0.00
33	E_g	949	903	0.00
33	E_g	949	903	0.00
34	E_g	481	458	0.00
34	E_g	481	458	0.00
35	E_g	401	381	0.00
35	E_g	401	381	0.00
36	E_g	254	241	0.00
36	E_g	254	241	0.00
37	E_u	3167	3013	87.39
37	E_u	3167	3013	87.39
38	E_u	3142	2989	1.66
38	E_u	3142	2989	1.66
39	E_u	3077	2927	26.22
39	E_u	3077	2927	26.22
40	E_u	1604	1526	11.11
40	E_u	1604	1526	11.11
41	E_u	1586	1509	1.04
41	E_u	1586	1509	1.04
42	E_u	1478	1406	16.61
42	E_u	1478	1406	16.61
43	E_u	1245	1185	5.84
43	E_u	1245	1185	5.84
44	E_u	1068	1016	0.48
44	E_u	1068	1016	0.48
45	E_u	950	903	1.41
45	E_u	950	903	1.41
46	E_u	399	379	0.18
46	E_u	399	379	0.18
47	E_u	310	295	0.00
47	E_u	310	295	0.00
48	E_u	271	258	0.02
48	E_u	271	258	0.02

Unscaled Zero Point Vibrational Energy (zpe) 55092.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 52409.0 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 MP2/3-21G*

A	B	C
0.07640	0.05456	0.05456

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

Geometric Data calculated at MP2/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
C3	0.000	1.447	1.363
C4	-1.254	-0.724	1.363
C5	1.254	-0.724	1.363
C6	0.000	-1.447	-1.363
C7	-1.254	0.724	-1.363
C8	1.254	0.724	-1.363
H9	0.000	1.395	2.459
H10	-0.891	2.001	1.050
H11	0.891	2.001	1.050
H12	-1.208	-0.698	2.459
H13	-1.287	-1.772	1.050
H14	-2.178	-0.228	1.050
H15	1.208	-0.698	2.459
H16	2.178	-0.228	1.050
H17	1.287	-1.772	1.050
H18	0.000	-1.395	-2.459
H19	-0.891	-2.001	-1.050
H20	0.891	-2.001	-1.050
H21	-1.208	0.698	-2.459
H22	-1.287	1.772	-1.050
H23	-2.178	0.228	-1.050
H24	1.208	0.698	-2.459
H25	2.178	0.228	-1.050
H26	1.287	1.772	-1.050

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		1.5823	1.5563	1.5563	1.5563	2.5952	2.5952	2.5952	2.1745	2.2054	2.2054	2.1745	2.2054	2.2054	2.1745	2.2054	2.2054	3.5370	2.8612	2.8612	3.5370	2.8612	2.8612	3.5370	2.8612	2.8612
C2	1.5823		2.5952	2.5952	2.5952	1.5563	1.5563	1.5563	3.5370	2.8612	2.8612	3.5370	2.8612	2.8612	3.5370	2.8612	2.8612	2.1745	2.2054	2.2054	2.1745	2.2054	2.2054	2.1745	2.2054	2.2054
C3	1.5563	2.5952		2.5071	2.5071	3.9762	3.0862	3.0862	1.0975	1.0947	1.0947	2.6949	3.4815	2.7661	2.6949	2.7661	3.4815	4.7631	4.3018	4.3018	4.0779	2.7537	3.4716	4.0779	3.4716	2.7537
C4	1.5563	2.5952	2.5071		2.5071	3.0862	3.0862	3.9762	2.6949	2.7661	3.4815	1.0975	1.0947	1.0947	2.6949	3.4815	2.7661	4.0779	2.7537	3.4716	4.0779	3.4716	2.7537	4.7631	4.3018	4.3018
C5	1.5563	2.5952	2.5071	2.5071		3.0862	3.9762	3.0862	2.6949	3.4815	2.7661	2.6949	2.7661	3.4815	1.0975	1.0947	1.0947	4.0779	3.4716	2.7537	4.7631	4.3018	4.3018	4.0779	2.7537	3.4716
C6	2.5952	1.5563	3.9762	3.0862	3.0862		2.5071	2.5071	4.7631	4.3018	4.3018	4.0779	2.7537	3.4716	4.0779	3.4716	2.7537	1.0975	1.0947	1.0947	2.6949	3.4815	2.7661	2.6949	2.7661	3.4815
C7	2.5952	1.5563	3.0862	3.0862	3.9762	2.5071		2.5071	4.0779	2.7537	3.4716	4.0779	3.4716	2.7537	4.7631	4.3018	4.3018	2.6949	2.7661	3.4815	1.0975	1.0947	1.0947	2.6949	3.4815	2.7661
C8	2.5952	1.5563	3.0862	3.9762	3.0862	2.5071	2.5071		4.0779	3.4716	2.7537	4.7631	4.3018	4.3018	4.0779	2.7537	3.4716	2.6949	3.4815	2.7661	2.6949	2.7661	3.4815	1.0975	1.0947	1.0947
H9	2.1745	3.5370	1.0975	2.6949	2.6949	4.7631	4.0779	4.0779		1.7740	1.7740	2.4164	3.6979	3.0605	2.4164	3.0605	3.6979	5.6545	4.9637	4.9637	5.1122	3.7564	4.2917	5.1122	4.2917	3.7564
H10	2.2054	2.8612	1.0947	2.7661	3.4815	4.3018	2.7537	3.4716	1.7740		1.7827	3.0605	3.7936	2.5738	3.6979	3.7936	4.3566	4.9637	4.5187	4.8577	3.7564	2.1488	3.0341	4.2917	4.1198	3.0341
H11	2.2054	2.8612	1.0947	3.4815	2.7661	4.3018	3.4716	2.7537	1.7740	1.7827		3.6979	4.3566	3.7936	3.0605	2.5738	3.7936	4.9637	4.8577	4.5187	4.2917	3.0341	4.1198	3.7564	3.0341	2.1488
H12	2.1745	3.5370	2.6949	1.0975	2.6949	4.0779	4.0779	4.7631	2.4164	3.0605	3.6979		1.7740	1.7740	2.4164	3.6979	3.0605	5.1122	3.7564	4.2917	5.1122	4.2917	3.7564	5.6545	4.9637	4.9637
H13	2.2054	2.8612	3.4815	1.0947	2.7661	2.7537	3.4716	4.3018	3.6979	3.7936	4.3566	1.7740		1.7827	3.0605	3.7936	2.5738	3.7564	2.1488	3.0341	4.2917	4.1198	3.0341	4.9637	4.5187	4.8577
H14	2.2054	2.8612	2.7661	1.0947	3.4815	3.4716	2.7537	4.3018	3.0605	2.5738	3.7936	1.7740	1.7827		3.6979	4.3566	3.7936	4.2917	3.0341	4.1198	3.7564	3.0341	2.1488	4.9637	4.8577	4.5187
H15	2.1745	3.5370	2.6949	2.6949	1.0975	4.0779	4.7631	4.0779	2.4164	3.6979	3.0605	2.4164	3.0605	3.6979		1.7740	1.7740	5.1122	4.2917	3.7564	5.6545	4.9637	4.9637	5.1122	3.7564	4.2917
H16	2.2054	2.8612	2.7661	3.4815	1.0947	3.4716	4.3018	2.7537	3.0605	3.7936	2.5738	3.6979	3.7936	4.3566	1.7740		1.7827	4.2917	4.1198	3.0341	4.9637	4.5187	4.8577	3.7564	2.1488	3.0341
H17	2.2054	2.8612	3.4815	2.7661	1.0947	2.7537	4.3018	3.4716	3.6979	4.3566	3.7936	3.0605	2.5738	3.7936	1.7740	1.7827		3.7564	3.0341	2.1488	4.9637	4.8577	4.5187	4.2917	3.0341	4.1198
H18	3.5370	2.1745	4.7631	4.0779	4.0779	1.0975	2.6949	2.6949	5.6545	4.9637	4.9637	5.1122	3.7564	4.2917	5.1122	4.2917	3.7564		1.7740	1.7740	2.4164	3.6979	3.0605	2.4164	3.0605	3.6979
H19	2.8612	2.2054	4.3018	2.7537	3.4716	1.0947	2.7661	3.4815	4.9637	4.5187	4.8577	3.7564	2.1488	3.0341	4.2917	4.1198	3.0341	1.7740		1.7827	3.0605	3.7936	2.5738	3.6979	3.7936	4.3566
H20	2.8612	2.2054	4.3018	3.4716	2.7537	1.0947	3.4815	2.7661	4.9637	4.8577	4.5187	4.2917	3.0341	4.1198	3.7564	3.0341	2.1488	1.7740	1.7827		3.6979	4.3566	3.7936	3.0605	2.5738	3.7936
H21	3.5370	2.1745	4.0779	4.0779	4.7631	2.6949	1.0975	2.6949	5.1122	3.7564	4.2917	5.1122	4.2917	3.7564	5.6545	4.9637	4.9637	2.4164	3.0605	3.6979		1.7740	1.7740	2.4164	3.6979	3.0605
H22	2.8612	2.2054	2.7537	3.4716	4.3018	3.4815	1.0947	2.7661	3.7564	2.1488	3.0341	4.2917	4.1198	3.0341	4.9637	4.5187	4.8577	3.6979	3.7936	4.3566	1.7740		1.7827	3.0605	3.7936	2.5738
H23	2.8612	2.2054	3.4716	2.7537	4.3018	2.7661	1.0947	3.4815	4.2917	3.0341	4.1198	3.7564	3.0341	2.1488	4.9637	4.8577	4.5187	3.0605	2.5738	3.7936	1.7740	1.7827		3.6979	4.3566	3.7936
H24	3.5370	2.1745	4.0779	4.7631	4.0779	2.6949	2.6949	1.0975	5.1122	4.2917	3.7564	5.6545	4.9637	4.9637	5.1122	3.7564	4.2917	2.4164	3.6979	3.0605	2.4164	3.0605	3.6979		1.7740	1.7740
H25	2.8612	2.2054	3.4716	4.3018	2.7537	2.7661	3.4815	1.0947	4.2917	4.1198	3.0341	4.9637	4.5187	4.8577	3.7564	2.1488	3.0341	3.0605	3.7936	2.5738	3.6979	3.7936	4.3566	1.7740		1.7827
H26	2.8612	2.2054	2.7537	4.3018	3.4716	3.4815	2.7661	1.0947	3.7564	3.0341	2.1488	4.9637	4.8577	4.5187	4.2917	3.0341	4.1198	3.6979	4.3566	3.7936	3.0605	2.5738	3.7936	1.7740	1.7827

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.552	C1	C2	C7	111.552
C1	C2	C8	111.552	C1	C3	H9	108.816
C1	C3	H10	111.402	C1	C3	H11	111.402
C1	C4	H12	108.816	C1	C4	H13	111.402
C1	C4	H14	111.402	C1	C5	H15	108.816
C1	C5	H16	111.402	C1	C5	H17	111.402
C2	C1	C3	111.552	C2	C1	C4	111.552
C2	C1	C5	111.552	C2	C6	H18	108.816
C2	C6	H19	111.402	C2	C6	H20	111.402
C2	C7	H21	108.816	C2	C7	H22	111.402
C2	C7	H23	111.402	C2	C8	H24	108.816
C2	C8	H25	111.402	C2	C8	H26	111.402
C3	C1	C4	107.313	C3	C1	C5	107.313
C4	C1	C5	107.313	C6	C2	C7	107.313
C6	C2	C8	107.313	C7	C2	C8	107.313
H9	C3	H10	108.041	H9	C3	H11	108.041
H10	C3	H11	109.021	H12	C4	H13	108.041
H12	C4	H14	108.041	H13	C4	H14	109.021
H15	C5	H16	108.041	H15	C5	H17	108.041
H16	C5	H17	109.021	H18	C6	H19	108.041
H18	C6	H20	108.041	H19	C6	H20	109.021
H21	C7	H22	108.041	H21	C7	H23	108.041
H22	C7	H23	109.021	H24	C8	H25	108.041
H24	C8	H26	108.041	H25	C8	H26	109.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: MP2/3-21G*

States and conformations

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