CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-315.077448
Energy at 298.15K
HF Energy	-314.821486
Nuclear repulsion energy	434.338980

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 B2PLYP=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3140	3140	0.00
2	A_1g	3073	3073	0.00
3	A_1g	1579	1579	0.00
4	A_1g	1497	1497	0.00
5	A_1g	1315	1315	0.00
6	A_1g	893	893	0.00
7	A_1g	645	645	0.00
8	A_1g	393	393	0.00
9	A_1u	3158	3158	0.00
10	A_1u	1567	1567	0.00
11	A_1u	999	999	0.00
12	A_1u	282	282	0.00
13	A_1u	85i	85i	0.00
14	A_2g	3142	3142	0.00
15	A_2g	1536	1536	0.00
16	A_2g	987	987	0.00
17	A_2g	162	162	0.00
18	A_2u	3135	3135	170.71
19	A_2u	3063	3063	59.06
20	A_2u	1581	1581	29.55
21	A_2u	1475	1475	25.51
22	A_2u	1253	1253	31.39
23	A_2u	805	805	3.21
24	A_2u	497	497	0.15
25	E_g	3159	3159	0.00
25	E_g	3159	3159	0.00
26	E_g	3125	3125	0.00
26	E_g	3125	3125	0.00
27	E_g	3059	3059	0.00
27	E_g	3059	3059	0.00
28	E_g	1584	1584	0.00
28	E_g	1584	1584	0.00
29	E_g	1553	1553	0.00
29	E_g	1553	1553	0.00
30	E_g	1452	1452	0.00
30	E_g	1452	1452	0.00
31	E_g	1302	1302	0.00
31	E_g	1302	1302	0.00
32	E_g	1099	1099	0.00
32	E_g	1099	1099	0.00
33	E_g	949	949	0.00
33	E_g	949	949	0.00
34	E_g	484	484	0.00
34	E_g	484	484	0.00
35	E_g	393	393	0.00
35	E_g	393	393	0.00
36	E_g	237	237	0.00
36	E_g	237	237	0.00
37	E_u	3154	3154	119.88
37	E_u	3154	3154	119.92
38	E_u	3129	3129	3.45
38	E_u	3129	3129	3.48
39	E_u	3062	3062	45.98
39	E_u	3062	3062	45.90
40	E_u	1569	1569	11.62
40	E_u	1569	1569	11.63
41	E_u	1549	1549	1.22
41	E_u	1549	1549	1.22
42	E_u	1463	1463	15.55
42	E_u	1463	1463	15.55
43	E_u	1241	1241	7.51
43	E_u	1241	1241	7.51
44	E_u	1051	1051	0.52
44	E_u	1051	1051	0.52
45	E_u	955	955	0.87
45	E_u	955	955	0.88
46	E_u	397	397	0.10
46	E_u	397	397	0.10
47	E_u	310	310	0.00
47	E_u	310	310	0.00
48	E_u	245	245	0.02
48	E_u	245	245	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54566.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 54566.2 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 B2PLYP=FULL/6-31G

A	B	C
0.07648	0.05447	0.05447

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.445	1.364
C4	-1.251	-0.722	1.364
C5	1.251	-0.722	1.364
C6	0.000	-1.445	-1.364
C7	-1.251	0.722	-1.364
C8	1.251	0.722	-1.364
H9	0.000	1.405	2.460
H10	-0.888	2.006	1.056
H11	0.888	2.006	1.056
H12	-1.217	-0.702	2.460
H13	-1.293	-1.772	1.056
H14	-2.181	-0.234	1.056
H15	1.217	-0.702	2.460
H16	2.181	-0.234	1.056
H17	1.293	-1.772	1.056
H18	0.000	-1.405	-2.460
H19	-0.888	-2.006	-1.056
H20	0.888	-2.006	-1.056
H21	-1.217	0.702	-2.460
H22	-1.293	1.772	-1.056
H23	-2.181	0.234	-1.056
H24	1.217	0.702	-2.460
H25	2.181	0.234	-1.056
H26	1.293	1.772	-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		1.5940	1.5521	1.5521	1.5521	2.5995	2.5995	2.5995	2.1769	2.2087	2.2087	2.1769	2.2087	2.2087	2.1769	2.2087	2.2087	3.5470	2.8712	2.8712	3.5470	2.8712	2.8712	3.5470	2.8712	2.8712
C2	1.5940		2.5995	2.5995	2.5995	1.5521	1.5521	1.5521	3.5470	2.8712	2.8712	3.5470	2.8712	2.8712	3.5470	2.8712	2.8712	2.1769	2.2087	2.2087	2.1769	2.2087	2.2087	2.1769	2.2087	2.2087
C3	1.5521	2.5995		2.5025	2.5025	3.9739	3.0869	3.0869	1.0967	1.0944	1.0944	2.7004	3.4804	2.7697	2.7004	2.7697	3.4804	4.7689	4.3070	4.3070	4.0809	2.7630	3.4751	4.0809	3.4751	2.7630
C4	1.5521	2.5995	2.5025		2.5025	3.0869	3.0869	3.9739	2.7004	2.7697	3.4804	1.0967	1.0944	1.0944	2.7004	3.4804	2.7697	4.0809	2.7630	3.4751	4.0809	3.4751	2.7630	4.7689	4.3070	4.3070
C5	1.5521	2.5995	2.5025	2.5025		3.0869	3.9739	3.0869	2.7004	3.4804	2.7697	2.7004	2.7697	3.4804	1.0967	1.0944	1.0944	4.0809	3.4751	2.7630	4.7689	4.3070	4.3070	4.0809	2.7630	3.4751
C6	2.5995	1.5521	3.9739	3.0869	3.0869		2.5025	2.5025	4.7689	4.3070	4.3070	4.0809	2.7630	3.4751	4.0809	3.4751	2.7630	1.0967	1.0944	1.0944	2.7004	3.4804	2.7697	2.7004	2.7697	3.4804
C7	2.5995	1.5521	3.0869	3.0869	3.9739	2.5025		2.5025	4.0809	2.7630	3.4751	4.0809	3.4751	2.7630	4.7689	4.3070	4.3070	2.7004	2.7697	3.4804	1.0967	1.0944	1.0944	2.7004	3.4804	2.7697
C8	2.5995	1.5521	3.0869	3.9739	3.0869	2.5025	2.5025		4.0809	3.4751	2.7630	4.7689	4.3070	4.3070	4.0809	2.7630	3.4751	2.7004	3.4804	2.7697	2.7004	2.7697	3.4804	1.0967	1.0944	1.0944
H9	2.1769	3.5470	1.0967	2.7004	2.7004	4.7689	4.0809	4.0809		1.7666	1.7666	2.4333	3.7061	3.0685	2.4333	3.0685	3.7061	5.6656	4.9780	4.9780	5.1165	3.7638	4.2995	5.1165	4.2995	3.7638
H10	2.2087	2.8712	1.0944	2.7697	3.4804	4.3070	2.7630	3.4751	1.7666		1.7751	3.0685	3.7993	2.5869	3.7061	3.7993	4.3619	4.9780	4.5335	4.8686	3.7638	2.1626	3.0445	4.2995	4.1245	3.0445
H11	2.2087	2.8712	1.0944	3.4804	2.7697	4.3070	3.4751	2.7630	1.7666	1.7751		3.7061	4.3619	3.7993	3.0685	2.5869	3.7993	4.9780	4.8686	4.5335	4.2995	3.0445	4.1245	3.7638	3.0445	2.1626
H12	2.1769	3.5470	2.7004	1.0967	2.7004	4.0809	4.0809	4.7689	2.4333	3.0685	3.7061		1.7666	1.7666	2.4333	3.7061	3.0685	5.1165	3.7638	4.2995	5.1165	4.2995	3.7638	5.6656	4.9780	4.9780
H13	2.2087	2.8712	3.4804	1.0944	2.7697	2.7630	3.4751	4.3070	3.7061	3.7993	4.3619	1.7666		1.7751	3.0685	3.7993	2.5869	3.7638	2.1626	3.0445	4.2995	4.1245	3.0445	4.9780	4.5335	4.8686
H14	2.2087	2.8712	2.7697	1.0944	3.4804	3.4751	2.7630	4.3070	3.0685	2.5869	3.7993	1.7666	1.7751		3.7061	4.3619	3.7993	4.2995	3.0445	4.1245	3.7638	3.0445	2.1626	4.9780	4.8686	4.5335
H15	2.1769	3.5470	2.7004	2.7004	1.0967	4.0809	4.7689	4.0809	2.4333	3.7061	3.0685	2.4333	3.0685	3.7061		1.7666	1.7666	5.1165	4.2995	3.7638	5.6656	4.9780	4.9780	5.1165	3.7638	4.2995
H16	2.2087	2.8712	2.7697	3.4804	1.0944	3.4751	4.3070	2.7630	3.0685	3.7993	2.5869	3.7061	3.7993	4.3619	1.7666		1.7751	4.2995	4.1245	3.0445	4.9780	4.5335	4.8686	3.7638	2.1626	3.0445
H17	2.2087	2.8712	3.4804	2.7697	1.0944	2.7630	4.3070	3.4751	3.7061	4.3619	3.7993	3.0685	2.5869	3.7993	1.7666	1.7751		3.7638	3.0445	2.1626	4.9780	4.8686	4.5335	4.2995	3.0445	4.1245
H18	3.5470	2.1769	4.7689	4.0809	4.0809	1.0967	2.7004	2.7004	5.6656	4.9780	4.9780	5.1165	3.7638	4.2995	5.1165	4.2995	3.7638		1.7666	1.7666	2.4333	3.7061	3.0685	2.4333	3.0685	3.7061
H19	2.8712	2.2087	4.3070	2.7630	3.4751	1.0944	2.7697	3.4804	4.9780	4.5335	4.8686	3.7638	2.1626	3.0445	4.2995	4.1245	3.0445	1.7666		1.7751	3.0685	3.7993	2.5869	3.7061	3.7993	4.3619
H20	2.8712	2.2087	4.3070	3.4751	2.7630	1.0944	3.4804	2.7697	4.9780	4.8686	4.5335	4.2995	3.0445	4.1245	3.7638	3.0445	2.1626	1.7666	1.7751		3.7061	4.3619	3.7993	3.0685	2.5869	3.7993
H21	3.5470	2.1769	4.0809	4.0809	4.7689	2.7004	1.0967	2.7004	5.1165	3.7638	4.2995	5.1165	4.2995	3.7638	5.6656	4.9780	4.9780	2.4333	3.0685	3.7061		1.7666	1.7666	2.4333	3.7061	3.0685
H22	2.8712	2.2087	2.7630	3.4751	4.3070	3.4804	1.0944	2.7697	3.7638	2.1626	3.0445	4.2995	4.1245	3.0445	4.9780	4.5335	4.8686	3.7061	3.7993	4.3619	1.7666		1.7751	3.0685	3.7993	2.5869
H23	2.8712	2.2087	3.4751	2.7630	4.3070	2.7697	1.0944	3.4804	4.2995	3.0445	4.1245	3.7638	3.0445	2.1626	4.9780	4.8686	4.5335	3.0685	2.5869	3.7993	1.7666	1.7751		3.7061	4.3619	3.7993
H24	3.5470	2.1769	4.0809	4.7689	4.0809	2.7004	2.7004	1.0967	5.1165	4.2995	3.7638	5.6656	4.9780	4.9780	5.1165	3.7638	4.2995	2.4333	3.7061	3.0685	2.4333	3.0685	3.7061		1.7666	1.7666
H25	2.8712	2.2087	3.4751	4.3070	2.7630	2.7697	3.4804	1.0944	4.2995	4.1245	3.0445	4.9780	4.5335	4.8686	3.7638	2.1626	3.0445	3.0685	3.7993	2.5869	3.7061	3.7993	4.3619	1.7666		1.7751
H26	2.8712	2.2087	2.7630	4.3070	3.4751	3.4804	2.7697	1.0944	3.7638	3.0445	2.1626	4.9780	4.8686	4.5335	4.2995	3.0445	4.1245	3.7061	4.3619	3.7993	3.0685	2.5869	3.7993	1.7666	1.7751

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.425	C1	C2	C7	111.425
C1	C2	C8	111.425	C1	C3	H9	109.338
C1	C3	H10	111.987	C1	C3	H11	111.987
C1	C4	H12	109.338	C1	C4	H13	111.987
C1	C4	H14	111.987	C1	C5	H15	109.338
C1	C5	H16	111.987	C1	C5	H17	111.987
C2	C1	C3	111.425	C2	C1	C4	111.425
C2	C1	C5	111.425	C2	C6	H18	109.338
C2	C6	H19	111.987	C2	C6	H20	111.987
C2	C7	H21	109.338	C2	C7	H22	111.987
C2	C7	H23	111.987	C2	C8	H24	109.338
C2	C8	H25	111.987	C2	C8	H26	111.987
C3	C1	C4	107.448	C3	C1	C5	107.448
C4	C1	C5	107.448	C6	C2	C7	107.448
C6	C2	C8	107.448	C7	C2	C8	107.448
H9	C3	H10	107.472	H9	C3	H11	107.472
H10	C3	H11	108.386	H12	C4	H13	107.472
H12	C4	H14	107.472	H13	C4	H14	108.386
H15	C5	H16	107.472	H15	C5	H17	107.472
H16	C5	H17	108.386	H18	C6	H19	107.472
H18	C6	H20	107.472	H19	C6	H20	108.386
H21	C7	H22	107.472	H21	C7	H23	107.472
H22	C7	H23	108.386	H24	C8	H25	107.472
H24	C8	H26	107.472	H25	C8	H26	108.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

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