CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-315.099148
Energy at 298.15K
HF Energy	-313.527290
Nuclear repulsion energy	441.460512

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3152	2993	0.00
2	A_1g	3091	2934	0.00
3	A_1g	1543	1464	0.00
4	A_1g	1441	1368	0.00
5	A_1g	1299	1234	0.00
6	A_1g	915	869	0.00
7	A_1g	662	628	0.00
8	A_1g	386	366	0.00
9	A_1u	3174	3013	0.00
10	A_1u	1523	1446	0.00
11	A_1u	959	910	0.00
12	A_1u	279	265	0.00
13	A_1u	95i	91i	0.00
14	A_2g	3157	2998	0.00
15	A_2g	1491	1416	0.00
16	A_2g	946	898	0.00
17	A_2g	153	145	0.00
18	A_2u	3148	2989	112.45
19	A_2u	3082	2926	43.36
20	A_2u	1542	1464	26.30
21	A_2u	1418	1346	32.58
22	A_2u	1206	1145	17.51
23	A_2u	823	781	3.29
24	A_2u	475	451	0.01
25	E_g	3172	3012	0.00
25	E_g	3172	3012	0.00
26	E_g	3143	2984	0.00
26	E_g	3143	2984	0.00
27	E_g	3081	2925	0.00
27	E_g	3081	2925	0.00
28	E_g	1545	1466	0.00
28	E_g	1545	1466	0.00
29	E_g	1509	1432	0.00
29	E_g	1509	1432	0.00
30	E_g	1395	1325	0.00
30	E_g	1395	1325	0.00
31	E_g	1286	1221	0.00
31	E_g	1286	1221	0.00
32	E_g	1067	1013	0.00
32	E_g	1067	1013	0.00
33	E_g	948	900	0.00
33	E_g	948	900	0.00
34	E_g	468	445	0.00
34	E_g	468	445	0.00
35	E_g	395	375	0.00
35	E_g	395	375	0.00
36	E_g	244	232	0.00
36	E_g	244	232	0.00
37	E_u	3166	3006	80.04
37	E_u	3166	3006	80.04
38	E_u	3146	2987	2.29
38	E_u	3146	2987	2.29
39	E_u	3084	2928	36.68
39	E_u	3084	2928	36.68
40	E_u	1527	1450	10.97
40	E_u	1527	1450	10.97
41	E_u	1505	1429	0.80
41	E_u	1505	1429	0.80
42	E_u	1404	1333	18.31
42	E_u	1404	1333	18.31
43	E_u	1225	1163	3.21
43	E_u	1225	1163	3.21
44	E_u	1019	967	0.13
44	E_u	1019	967	0.13
45	E_u	961	913	1.28
45	E_u	961	913	1.28
46	E_u	384	365	0.01
46	E_u	384	365	0.01
47	E_u	306	291	0.02
47	E_u	306	291	0.02
48	E_u	262	249	0.03
48	E_u	262	249	0.03

Unscaled Zero Point Vibrational Energy (zpe) 54126.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 51387.8 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/cc-pVTZ

A	B	C
0.07905	0.05647	0.05647

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
C3	0.000	1.420	1.338
C4	-1.230	-0.710	1.338
C5	1.230	-0.710	1.338
C6	0.000	-1.420	-1.338
C7	-1.230	0.710	-1.338
C8	1.230	0.710	-1.338
H9	0.000	1.376	2.424
H10	-0.881	1.977	1.035
H11	0.881	1.977	1.035
H12	-1.192	-0.688	2.424
H13	-1.271	-1.751	1.035
H14	-2.152	-0.225	1.035
H15	1.192	-0.688	2.424
H16	2.152	-0.225	1.035
H17	1.271	-1.751	1.035
H18	0.000	-1.376	-2.424
H19	-0.881	-1.977	-1.035
H20	0.881	-1.977	-1.035
H21	-1.192	0.688	-2.424
H22	-1.271	1.751	-1.035
H23	-2.152	0.225	-1.035
H24	1.192	0.688	-2.424
H25	2.152	0.225	-1.035
H26	1.271	1.751	-1.035

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		1.5581	1.5258	1.5258	1.5258	2.5488	2.5488	2.5488	2.1448	2.1792	2.1792	2.1448	2.1792	2.1792	2.1448	2.1792	2.1792	3.4864	2.8237	2.8237	3.4864	2.8237	2.8237	3.4864	2.8237	2.8237
C2	1.5581		2.5488	2.5488	2.5488	1.5258	1.5258	1.5258	3.4864	2.8237	2.8237	3.4864	2.8237	2.8237	3.4864	2.8237	2.8237	2.1448	2.1792	2.1792	2.1448	2.1792	2.1792	2.1448	2.1792	2.1792
C3	1.5258	2.5488		2.4593	2.4593	3.9014	3.0287	3.0287	1.0875	1.0854	1.0854	2.6542	3.4300	2.7260	2.6542	2.7260	3.4300	4.6871	4.2356	4.2356	4.0134	2.7117	3.4187	4.0134	3.4187	2.7117
C4	1.5258	2.5488	2.4593		2.4594	3.0287	3.0287	3.9014	2.6542	2.7260	3.4300	1.0875	1.0854	1.0854	2.6542	3.4300	2.7260	4.0134	2.7117	3.4187	4.0134	3.4187	2.7117	4.6871	4.2356	4.2356
C5	1.5258	2.5488	2.4593	2.4594		3.0287	3.9014	3.0287	2.6542	3.4300	2.7260	2.6542	2.7260	3.4300	1.0875	1.0854	1.0854	4.0134	3.4187	2.7117	4.6871	4.2356	4.2356	4.0134	2.7117	3.4187
C6	2.5488	1.5258	3.9014	3.0287	3.0287		2.4593	2.4593	4.6871	4.2356	4.2356	4.0134	2.7117	3.4187	4.0134	3.4187	2.7117	1.0875	1.0854	1.0854	2.6542	3.4300	2.7260	2.6542	2.7260	3.4300
C7	2.5488	1.5258	3.0287	3.0287	3.9014	2.4593		2.4594	4.0134	2.7117	3.4187	4.0134	3.4187	2.7117	4.6871	4.2356	4.2356	2.6542	2.7260	3.4300	1.0875	1.0854	1.0854	2.6542	3.4300	2.7260
C8	2.5488	1.5258	3.0287	3.9014	3.0287	2.4593	2.4594		4.0134	3.4187	2.7117	4.6871	4.2356	4.2356	4.0134	2.7117	3.4187	2.6542	3.4300	2.7260	2.6542	2.7260	3.4300	1.0875	1.0854	1.0854
H9	2.1448	3.4864	1.0875	2.6542	2.6542	4.6871	4.0134	4.0134		1.7516	1.7516	2.3835	3.6508	3.0213	2.3835	3.0213	3.6508	5.5752	4.8971	4.8971	5.0400	3.7042	4.2334	5.0400	4.2334	3.7042
H10	2.1792	2.8237	1.0854	2.7260	3.4300	4.2356	2.7117	3.4187	1.7516		1.7623	3.0213	3.7484	2.5425	3.6508	3.7484	4.3048	4.8971	4.4621	4.7975	3.7042	2.1178	2.9943	4.2334	4.0684	2.9943
H11	2.1792	2.8237	1.0854	3.4300	2.7260	4.2356	3.4187	2.7117	1.7516	1.7623		3.6508	4.3048	3.7484	3.0213	2.5425	3.7484	4.8971	4.7975	4.4621	4.2334	2.9943	4.0684	3.7042	2.9943	2.1178
H12	2.1448	3.4864	2.6542	1.0875	2.6542	4.0134	4.0134	4.6871	2.3835	3.0213	3.6508		1.7516	1.7516	2.3835	3.6508	3.0213	5.0400	3.7042	4.2334	5.0400	4.2334	3.7042	5.5752	4.8971	4.8971
H13	2.1792	2.8237	3.4300	1.0854	2.7260	2.7117	3.4187	4.2356	3.6508	3.7484	4.3048	1.7516		1.7623	3.0213	3.7484	2.5425	3.7042	2.1178	2.9943	4.2334	4.0684	2.9943	4.8971	4.4621	4.7975
H14	2.1792	2.8237	2.7260	1.0854	3.4300	3.4187	2.7117	4.2356	3.0213	2.5425	3.7484	1.7516	1.7623		3.6508	4.3048	3.7484	4.2334	2.9943	4.0684	3.7042	2.9943	2.1178	4.8971	4.7975	4.4621
H15	2.1448	3.4864	2.6542	2.6542	1.0875	4.0134	4.6871	4.0134	2.3835	3.6508	3.0213	2.3835	3.0213	3.6508		1.7516	1.7516	5.0400	4.2334	3.7042	5.5752	4.8971	4.8971	5.0400	3.7042	4.2334
H16	2.1792	2.8237	2.7260	3.4300	1.0854	3.4187	4.2356	2.7117	3.0213	3.7484	2.5425	3.6508	3.7484	4.3048	1.7516		1.7623	4.2334	4.0684	2.9943	4.8971	4.4621	4.7975	3.7042	2.1178	2.9943
H17	2.1792	2.8237	3.4300	2.7260	1.0854	2.7117	4.2356	3.4187	3.6508	4.3048	3.7484	3.0213	2.5425	3.7484	1.7516	1.7623		3.7042	2.9943	2.1178	4.8971	4.7975	4.4621	4.2334	2.9943	4.0684
H18	3.4864	2.1448	4.6871	4.0134	4.0134	1.0875	2.6542	2.6542	5.5752	4.8971	4.8971	5.0400	3.7042	4.2334	5.0400	4.2334	3.7042		1.7516	1.7516	2.3835	3.6508	3.0213	2.3835	3.0213	3.6508
H19	2.8237	2.1792	4.2356	2.7117	3.4187	1.0854	2.7260	3.4300	4.8971	4.4621	4.7975	3.7042	2.1178	2.9943	4.2334	4.0684	2.9943	1.7516		1.7623	3.0213	3.7484	2.5425	3.6508	3.7484	4.3048
H20	2.8237	2.1792	4.2356	3.4187	2.7117	1.0854	3.4300	2.7260	4.8971	4.7975	4.4621	4.2334	2.9943	4.0684	3.7042	2.9943	2.1178	1.7516	1.7623		3.6508	4.3048	3.7484	3.0213	2.5425	3.7484
H21	3.4864	2.1448	4.0134	4.0134	4.6871	2.6542	1.0875	2.6542	5.0400	3.7042	4.2334	5.0400	4.2334	3.7042	5.5752	4.8971	4.8971	2.3835	3.0213	3.6508		1.7516	1.7516	2.3835	3.6508	3.0213
H22	2.8237	2.1792	2.7117	3.4187	4.2356	3.4300	1.0854	2.7260	3.7042	2.1178	2.9943	4.2334	4.0684	2.9943	4.8971	4.4621	4.7975	3.6508	3.7484	4.3048	1.7516		1.7623	3.0213	3.7484	2.5425
H23	2.8237	2.1792	3.4187	2.7117	4.2356	2.7260	1.0854	3.4300	4.2334	2.9943	4.0684	3.7042	2.9943	2.1178	4.8971	4.7975	4.4621	3.0213	2.5425	3.7484	1.7516	1.7623		3.6508	4.3048	3.7484
H24	3.4864	2.1448	4.0134	4.6871	4.0134	2.6542	2.6542	1.0875	5.0400	4.2334	3.7042	5.5752	4.8971	4.8971	5.0400	3.7042	4.2334	2.3835	3.6508	3.0213	2.3835	3.0213	3.6508		1.7516	1.7516
H25	2.8237	2.1792	3.4187	4.2356	2.7117	2.7260	3.4300	1.0854	4.2334	4.0684	2.9943	4.8971	4.4621	4.7975	3.7042	2.1178	2.9943	3.0213	3.7484	2.5425	3.6508	3.7484	4.3048	1.7516		1.7623
H26	2.8237	2.1792	2.7117	4.2356	3.4187	3.4300	2.7260	1.0854	3.7042	2.9943	2.1178	4.8971	4.7975	4.4621	4.2334	2.9943	4.0684	3.6508	4.3048	3.7484	3.0213	2.5425	3.7484	1.7516	1.7623

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.473	C1	C2	C7	111.473
C1	C2	C8	111.473	C1	C3	H9	109.166
C1	C3	H10	112.033	C1	C3	H11	112.033
C1	C4	H12	109.166	C1	C4	H13	112.033
C1	C4	H14	112.033	C1	C5	H15	109.166
C1	C5	H16	112.033	C1	C5	H17	112.033
C2	C1	C3	111.473	C2	C1	C4	111.473
C2	C1	C5	111.473	C2	C6	H18	109.166
C2	C6	H19	112.033	C2	C6	H20	112.033
C2	C7	H21	109.166	C2	C7	H22	112.033
C2	C7	H23	112.033	C2	C8	H24	109.166
C2	C8	H25	112.033	C2	C8	H26	112.033
C3	C1	C4	107.397	C3	C1	C5	107.397
C4	C1	C5	107.397	C6	C2	C7	107.397
C6	C2	C8	107.397	C7	C2	C8	107.397
H9	C3	H10	107.429	H9	C3	H11	107.429
H10	C3	H11	108.545	H12	C4	H13	107.429
H12	C4	H14	107.429	H13	C4	H14	108.545
H15	C5	H16	107.429	H15	C5	H17	107.429
H16	C5	H17	108.545	H18	C6	H19	107.429
H18	C6	H20	107.429	H19	C6	H20	108.545
H21	C7	H22	107.429	H21	C7	H23	107.429
H22	C7	H23	108.545	H24	C8	H25	107.429
H24	C8	H26	107.429	H25	C8	H26	108.545

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/cc-pVTZ

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/cc-pVTZ

States and conformations

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