CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-314.886539
Energy at 298.15K
HF Energy	-313.459548
Nuclear repulsion energy	440.787501

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=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3199	3006	0.00
2	A_1g	3117	2930	0.00
3	A_1g	1564	1470	0.00
4	A_1g	1463	1375	0.00
5	A_1g	1329	1249	0.00
6	A_1g	939	883	0.00
7	A_1g	673	632	0.00
8	A_1g	397	373	0.00
9	A_1u	3220	3027	0.00
10	A_1u	1545	1453	0.00
11	A_1u	976	917	0.00
12	A_1u	312	293	0.00
13	A_1u	93i	88i	0.00
14	A_2g	3203	3010	0.00
15	A_2g	1510	1419	0.00
16	A_2g	963	905	0.00
17	A_2g	189	177	0.00
18	A_2u	3194	3002	94.24
19	A_2u	3107	2921	25.58
20	A_2u	1563	1470	23.67
21	A_2u	1439	1352	27.45
22	A_2u	1226	1153	24.57
23	A_2u	834	783	4.29
24	A_2u	489	460	0.10
25	E_g	3219	3025	0.00
25	E_g	3219	3025	0.00
26	E_g	3188	2996	0.00
26	E_g	3188	2996	0.00
27	E_g	3106	2919	0.00
27	E_g	3106	2919	0.00
28	E_g	1566	1472	0.00
28	E_g	1566	1472	0.00
29	E_g	1527	1436	0.00
29	E_g	1527	1436	0.00
30	E_g	1417	1332	0.00
30	E_g	1417	1332	0.00
31	E_g	1306	1228	0.00
31	E_g	1306	1228	0.00
32	E_g	1084	1019	0.00
32	E_g	1084	1019	0.00
33	E_g	963	905	0.00
33	E_g	963	905	0.00
34	E_g	476	447	0.00
34	E_g	476	447	0.00
35	E_g	410	386	0.00
35	E_g	410	386	0.00
36	E_g	258	242	0.00
36	E_g	258	242	0.00
37	E_u	3212	3019	63.59
37	E_u	3212	3019	63.59
38	E_u	3191	3000	1.39
38	E_u	3191	3000	1.39
39	E_u	3110	2923	28.08
39	E_u	3110	2923	28.08
40	E_u	1547	1454	10.83
40	E_u	1547	1454	10.83
41	E_u	1524	1432	0.48
41	E_u	1524	1432	0.48
42	E_u	1426	1341	15.89
42	E_u	1426	1341	15.89
43	E_u	1246	1171	3.80
43	E_u	1246	1171	3.80
44	E_u	1036	974	0.03
44	E_u	1036	974	0.03
45	E_u	976	918	2.00
45	E_u	976	918	2.00
46	E_u	394	370	0.08
46	E_u	394	370	0.08
47	E_u	313	295	0.00
47	E_u	313	295	0.00
48	E_u	281	264	0.01
48	E_u	281	264	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54955.0 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 51652.2 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 MP2=FULL/6-31G(2df,p)

A	B	C
0.07884	0.05634	0.05634

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
C3	0.000	1.421	1.339
C4	-1.230	-0.710	1.339
C5	1.230	-0.710	1.339
C6	0.000	-1.421	-1.339
C7	-1.230	0.710	-1.339
C8	1.230	0.710	-1.339
H9	0.000	1.379	2.429
H10	-0.883	1.983	1.038
H11	0.883	1.983	1.038
H12	-1.195	-0.690	2.429
H13	-1.276	-1.756	1.038
H14	-2.158	-0.227	1.038
H15	1.195	-0.690	2.429
H16	2.158	-0.227	1.038
H17	1.276	-1.756	1.038
H18	0.000	-1.379	-2.429
H19	-0.883	-1.983	-1.038
H20	0.883	-1.983	-1.038
H21	-1.195	0.690	-2.429
H22	-1.276	1.756	-1.038
H23	-2.158	0.227	-1.038
H24	1.195	0.690	-2.429
H25	2.158	0.227	-1.038
H26	1.276	1.756	-1.038

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		1.5557	1.5276	1.5276	1.5276	2.5493	2.5493	2.5493	2.1515	2.1859	2.1859	2.1515	2.1859	2.1859	2.1515	2.1859	2.1859	3.4909	2.8299	2.8299	3.4909	2.8299	2.8299	3.4909	2.8299	2.8299
C2	1.5557		2.5493	2.5493	2.5493	1.5276	1.5276	1.5276	3.4909	2.8299	2.8299	3.4909	2.8299	2.8299	3.4909	2.8299	2.8299	2.1515	2.1859	2.1859	2.1515	2.1859	2.1859	2.1515	2.1859	2.1859
C3	1.5276	2.5493		2.4610	2.4610	3.9045	3.0313	3.0313	1.0910	1.0888	1.0888	2.6589	3.4365	2.7320	2.6589	2.7320	3.4365	4.6944	4.2442	4.2442	4.0198	2.7183	3.4256	4.0198	3.4256	2.7183
C4	1.5276	2.5493	2.4610		2.4610	3.0313	3.0313	3.9045	2.6589	2.7320	3.4365	1.0910	1.0888	1.0888	2.6589	3.4365	2.7320	4.0198	2.7183	3.4256	4.0198	3.4256	2.7183	4.6944	4.2442	4.2442
C5	1.5276	2.5493	2.4610	2.4610		3.0313	3.9045	3.0313	2.6589	3.4365	2.7320	2.6589	2.7320	3.4365	1.0910	1.0888	1.0888	4.0198	3.4256	2.7183	4.6944	4.2442	4.2442	4.0198	2.7183	3.4256
C6	2.5493	1.5276	3.9045	3.0313	3.0313		2.4610	2.4610	4.6944	4.2442	4.2442	4.0198	2.7183	3.4256	4.0198	3.4256	2.7183	1.0910	1.0888	1.0888	2.6589	3.4365	2.7320	2.6589	2.7320	3.4365
C7	2.5493	1.5276	3.0313	3.0313	3.9045	2.4610		2.4610	4.0198	2.7183	3.4256	4.0198	3.4256	2.7183	4.6944	4.2442	4.2442	2.6589	2.7320	3.4365	1.0910	1.0888	1.0888	2.6589	3.4365	2.7320
C8	2.5493	1.5276	3.0313	3.9045	3.0313	2.4610	2.4610		4.0198	3.4256	2.7183	4.6944	4.2442	4.2442	4.0198	2.7183	3.4256	2.6589	3.4365	2.7320	2.6589	2.7320	3.4365	1.0910	1.0888	1.0888
H9	2.1515	3.4909	1.0910	2.6589	2.6589	4.6944	4.0198	4.0198		1.7545	1.7545	2.3890	3.6594	3.0287	2.3890	3.0287	3.6594	5.5867	4.9095	4.9095	5.0501	3.7135	4.2437	5.0501	4.2437	3.7135
H10	2.1859	2.8299	1.0888	2.7320	3.4365	4.2442	2.7183	3.4256	1.7545		1.7657	3.0287	3.7592	2.5512	3.6594	3.7592	4.3169	4.9095	4.4760	4.8117	3.7135	2.1252	3.0035	4.2437	4.0797	3.0035
H11	2.1859	2.8299	1.0888	3.4365	2.7320	4.2442	3.4256	2.7183	1.7545	1.7657		3.6594	4.3169	3.7592	3.0287	2.5512	3.7592	4.9095	4.8117	4.4760	4.2437	3.0035	4.0797	3.7135	3.0035	2.1252
H12	2.1515	3.4909	2.6589	1.0910	2.6589	4.0198	4.0198	4.6944	2.3890	3.0287	3.6594		1.7545	1.7545	2.3890	3.6594	3.0287	5.0501	3.7135	4.2437	5.0501	4.2437	3.7135	5.5867	4.9095	4.9095
H13	2.1859	2.8299	3.4365	1.0888	2.7320	2.7183	3.4256	4.2442	3.6594	3.7592	4.3169	1.7545		1.7657	3.0287	3.7592	2.5512	3.7135	2.1252	3.0035	4.2437	4.0797	3.0035	4.9095	4.4760	4.8117
H14	2.1859	2.8299	2.7320	1.0888	3.4365	3.4256	2.7183	4.2442	3.0287	2.5512	3.7592	1.7545	1.7657		3.6594	4.3169	3.7592	4.2437	3.0035	4.0797	3.7135	3.0035	2.1252	4.9095	4.8117	4.4760
H15	2.1515	3.4909	2.6589	2.6589	1.0910	4.0198	4.6944	4.0198	2.3890	3.6594	3.0287	2.3890	3.0287	3.6594		1.7545	1.7545	5.0501	4.2437	3.7135	5.5867	4.9095	4.9095	5.0501	3.7135	4.2437
H16	2.1859	2.8299	2.7320	3.4365	1.0888	3.4256	4.2442	2.7183	3.0287	3.7592	2.5512	3.6594	3.7592	4.3169	1.7545		1.7657	4.2437	4.0797	3.0035	4.9095	4.4760	4.8117	3.7135	2.1252	3.0035
H17	2.1859	2.8299	3.4365	2.7320	1.0888	2.7183	4.2442	3.4256	3.6594	4.3169	3.7592	3.0287	2.5512	3.7592	1.7545	1.7657		3.7135	3.0035	2.1252	4.9095	4.8117	4.4760	4.2437	3.0035	4.0797
H18	3.4909	2.1515	4.6944	4.0198	4.0198	1.0910	2.6589	2.6589	5.5867	4.9095	4.9095	5.0501	3.7135	4.2437	5.0501	4.2437	3.7135		1.7545	1.7545	2.3890	3.6594	3.0287	2.3890	3.0287	3.6594
H19	2.8299	2.1859	4.2442	2.7183	3.4256	1.0888	2.7320	3.4365	4.9095	4.4760	4.8117	3.7135	2.1252	3.0035	4.2437	4.0797	3.0035	1.7545		1.7657	3.0287	3.7592	2.5512	3.6594	3.7592	4.3169
H20	2.8299	2.1859	4.2442	3.4256	2.7183	1.0888	3.4365	2.7320	4.9095	4.8117	4.4760	4.2437	3.0035	4.0797	3.7135	3.0035	2.1252	1.7545	1.7657		3.6594	4.3169	3.7592	3.0287	2.5512	3.7592
H21	3.4909	2.1515	4.0198	4.0198	4.6944	2.6589	1.0910	2.6589	5.0501	3.7135	4.2437	5.0501	4.2437	3.7135	5.5867	4.9095	4.9095	2.3890	3.0287	3.6594		1.7545	1.7545	2.3890	3.6594	3.0287
H22	2.8299	2.1859	2.7183	3.4256	4.2442	3.4365	1.0888	2.7320	3.7135	2.1252	3.0035	4.2437	4.0797	3.0035	4.9095	4.4760	4.8117	3.6594	3.7592	4.3169	1.7545		1.7657	3.0287	3.7592	2.5512
H23	2.8299	2.1859	3.4256	2.7183	4.2442	2.7320	1.0888	3.4365	4.2437	3.0035	4.0797	3.7135	3.0035	2.1252	4.9095	4.8117	4.4760	3.0287	2.5512	3.7592	1.7545	1.7657		3.6594	4.3169	3.7592
H24	3.4909	2.1515	4.0198	4.6944	4.0198	2.6589	2.6589	1.0910	5.0501	4.2437	3.7135	5.5867	4.9095	4.9095	5.0501	3.7135	4.2437	2.3890	3.6594	3.0287	2.3890	3.0287	3.6594		1.7545	1.7545
H25	2.8299	2.1859	3.4256	4.2442	2.7183	2.7320	3.4365	1.0888	4.2437	4.0797	3.0035	4.9095	4.4760	4.8117	3.7135	2.1252	3.0035	3.0287	3.7592	2.5512	3.6594	3.7592	4.3169	1.7545		1.7657
H26	2.8299	2.1859	2.7183	4.2442	3.4256	3.4365	2.7320	1.0888	3.7135	3.0035	2.1252	4.9095	4.8117	4.4760	4.2437	3.0035	4.0797	3.6594	4.3169	3.7592	3.0287	2.5512	3.7592	1.7545	1.7657

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.545	C1	C2	C7	111.545
C1	C2	C8	111.545	C1	C3	H9	109.362
C1	C3	H10	112.241	C1	C3	H11	112.241
C1	C4	H12	109.362	C1	C4	H13	112.241
C1	C4	H14	112.241	C1	C5	H15	109.362
C1	C5	H16	112.241	C1	C5	H17	112.241
C2	C1	C3	111.545	C2	C1	C4	111.545
C2	C1	C5	111.545	C2	C6	H18	109.362
C2	C6	H19	112.241	C2	C6	H20	112.241
C2	C7	H21	109.362	C2	C7	H22	112.241
C2	C7	H23	112.241	C2	C8	H24	109.362
C2	C8	H25	112.241	C2	C8	H26	112.241
C3	C1	C4	107.320	C3	C1	C5	107.320
C4	C1	C5	107.320	C6	C2	C7	107.320
C6	C2	C8	107.320	C7	C2	C8	107.320
H9	C3	H10	107.196	H9	C3	H11	107.196
H10	C3	H11	108.360	H12	C4	H13	107.196
H12	C4	H14	107.196	H13	C4	H14	108.360
H15	C5	H16	107.196	H15	C5	H17	107.196
H16	C5	H17	108.360	H18	C6	H19	107.196
H18	C6	H20	107.196	H19	C6	H20	108.360
H21	C7	H22	107.196	H21	C7	H23	107.196
H22	C7	H23	108.360	H24	C8	H25	107.196
H24	C8	H26	107.196	H25	C8	H26	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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