CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-314.755233
Energy at 298.15K
HF Energy	-313.440140
Nuclear repulsion energy	435.170404

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3147	3147	0.00
2	A_1g	3077	3077	0.00
3	A_1g	1524	1524	0.00
4	A_1g	1448	1448	0.00
5	A_1g	1313	1313	0.00
6	A_1g	917	917	0.00
7	A_1g	658	658	0.00
8	A_1g	386	386	0.00
9	A_1u	3166	3166	0.00
10	A_1u	1502	1502	0.00
11	A_1u	960	960	0.00
12	A_1u	277	277	0.00
13	A_1u	93i	93i	0.00
14	A_2g	3148	3148	0.00
15	A_2g	1474	1474	0.00
16	A_2g	948	948	0.00
17	A_2g	161	161	0.00
18	A_2u	3142	3142	150.27
19	A_2u	3066	3066	42.76
20	A_2u	1523	1523	20.00
21	A_2u	1427	1427	18.70
22	A_2u	1220	1220	18.56
23	A_2u	822	822	2.18
24	A_2u	486	486	0.00
25	E_g	3166	3166	0.00
25	E_g	3166	3166	0.00
26	E_g	3133	3133	0.00
26	E_g	3133	3133	0.00
27	E_g	3062	3062	0.00
27	E_g	3062	3062	0.00
28	E_g	1522	1522	0.00
28	E_g	1522	1522	0.00
29	E_g	1490	1490	0.00
29	E_g	1490	1490	0.00
30	E_g	1406	1406	0.00
30	E_g	1406	1406	0.00
31	E_g	1297	1297	0.00
31	E_g	1297	1297	0.00
32	E_g	1068	1068	0.00
32	E_g	1068	1068	0.00
33	E_g	948	948	0.00
33	E_g	948	948	0.00
34	E_g	474	474	0.00
34	E_g	474	474	0.00
35	E_g	392	392	0.00
35	E_g	392	392	0.00
36	E_g	248	248	0.00
36	E_g	248	248	0.00
37	E_u	3160	3160	101.86
37	E_u	3160	3160	101.86
38	E_u	3137	3137	1.20
38	E_u	3137	3137	1.20
39	E_u	3066	3066	39.32
39	E_u	3066	3066	39.32
40	E_u	1506	1506	8.30
40	E_u	1506	1506	8.30
41	E_u	1488	1488	0.35
41	E_u	1488	1488	0.35
42	E_u	1412	1412	7.49
42	E_u	1412	1412	7.49
43	E_u	1230	1230	3.54
43	E_u	1230	1230	3.54
44	E_u	1020	1020	0.20
44	E_u	1020	1020	0.20
45	E_u	958	958	0.90
45	E_u	958	958	0.90
46	E_u	390	390	0.01
46	E_u	390	390	0.01
47	E_u	303	303	0.02
47	E_u	303	303	0.02
48	E_u	265	265	0.01
48	E_u	265	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53984.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 53984.9 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 CCSD=FULL/cc-pVDZ

A	B	C
0.07706	0.05481	0.05481

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

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	1.437	1.359
C4	-1.244	-0.718	1.359
C5	1.244	-0.718	1.359
C6	0.000	-1.437	-1.359
C7	-1.244	0.718	-1.359
C8	1.244	0.718	-1.359
H9	0.000	1.394	2.464
H10	-0.894	2.006	1.054
H11	0.894	2.006	1.054
H12	-1.207	-0.697	2.464
H13	-1.291	-1.777	1.054
H14	-2.185	-0.229	1.054
H15	1.207	-0.697	2.464
H16	2.185	-0.229	1.054
H17	1.291	-1.777	1.054
H18	0.000	-1.394	-2.464
H19	-0.894	-2.006	-1.054
H20	0.894	-2.006	-1.054
H21	-1.207	0.697	-2.464
H22	-1.291	1.777	-1.054
H23	-2.185	0.229	-1.054
H24	1.207	0.697	-2.464
H25	2.185	0.229	-1.054
H26	1.291	1.777	-1.054

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		1.5816	1.5454	1.5454	1.5454	2.5862	2.5862	2.5862	2.1775	2.2123	2.2123	2.1775	2.2123	2.2123	2.1775	2.2123	2.2123	3.5404	2.8685	2.8685	3.5404	2.8685	2.8685	3.5404	2.8685	2.8685
C2	1.5816		2.5862	2.5862	2.5862	1.5454	1.5454	1.5454	3.5404	2.8685	2.8685	3.5404	2.8685	2.8685	3.5404	2.8685	2.8685	2.1775	2.2123	2.2123	2.1775	2.2123	2.2123	2.1775	2.2123	2.2123
C3	1.5454	2.5862		2.4889	2.4889	3.9562	3.0752	3.0752	1.1050	1.1030	1.1030	2.6890	3.4772	2.7643	2.6890	2.7643	3.4772	4.7571	4.2990	4.2990	4.0768	2.7580	3.4722	4.0768	3.4722	2.7580
C4	1.5454	2.5862	2.4889		2.4889	3.0752	3.0752	3.9562	2.6890	2.7643	3.4772	1.1050	1.1030	1.1030	2.6890	3.4772	2.7643	4.0768	2.7580	3.4722	4.0768	3.4722	2.7580	4.7571	4.2990	4.2990
C5	1.5454	2.5862	2.4889	2.4889		3.0752	3.9562	3.0752	2.6890	3.4772	2.7643	2.6890	2.7643	3.4772	1.1050	1.1030	1.1030	4.0768	3.4722	2.7580	4.7571	4.2990	4.2990	4.0768	2.7580	3.4722
C6	2.5862	1.5454	3.9562	3.0752	3.0752		2.4889	2.4889	4.7571	4.2990	4.2990	4.0768	2.7580	3.4722	4.0768	3.4722	2.7580	1.1050	1.1030	1.1030	2.6890	3.4772	2.7643	2.6890	2.7643	3.4772
C7	2.5862	1.5454	3.0752	3.0752	3.9562	2.4889		2.4889	4.0768	2.7580	3.4722	4.0768	3.4722	2.7580	4.7571	4.2990	4.2990	2.6890	2.7643	3.4772	1.1050	1.1030	1.1030	2.6890	3.4772	2.7643
C8	2.5862	1.5454	3.0752	3.9562	3.0752	2.4889	2.4889		4.0768	3.4722	2.7580	4.7571	4.2990	4.2990	4.0768	2.7580	3.4722	2.6890	3.4772	2.7643	2.6890	2.7643	3.4772	1.1050	1.1030	1.1030
H9	2.1775	3.5404	1.1050	2.6890	2.6890	4.7571	4.0768	4.0768		1.7778	1.7778	2.4146	3.7027	3.0650	2.4146	3.0650	3.7027	5.6613	4.9736	4.9736	5.1205	3.7665	4.3015	5.1205	4.3015	3.7665
H10	2.2123	2.8685	1.1030	2.7643	3.4772	4.2990	2.7580	3.4722	1.7778		1.7876	3.0650	3.8046	2.5815	3.7027	3.8046	4.3692	4.9736	4.5330	4.8728	3.7665	2.1574	3.0445	4.3015	4.1328	3.0445
H11	2.2123	2.8685	1.1030	3.4772	2.7643	4.2990	3.4722	2.7580	1.7778	1.7876		3.7027	4.3692	3.8046	3.0650	2.5815	3.8046	4.9736	4.8728	4.5330	4.3015	3.0445	4.1328	3.7665	3.0445	2.1574
H12	2.1775	3.5404	2.6890	1.1050	2.6890	4.0768	4.0768	4.7571	2.4146	3.0650	3.7027		1.7778	1.7778	2.4146	3.7027	3.0650	5.1205	3.7665	4.3015	5.1205	4.3015	3.7665	5.6613	4.9736	4.9736
H13	2.2123	2.8685	3.4772	1.1030	2.7643	2.7580	3.4722	4.2990	3.7027	3.8046	4.3692	1.7778		1.7876	3.0650	3.8046	2.5815	3.7665	2.1574	3.0445	4.3015	4.1328	3.0445	4.9736	4.5330	4.8728
H14	2.2123	2.8685	2.7643	1.1030	3.4772	3.4722	2.7580	4.2990	3.0650	2.5815	3.8046	1.7778	1.7876		3.7027	4.3692	3.8046	4.3015	3.0445	4.1328	3.7665	3.0445	2.1574	4.9736	4.8728	4.5330
H15	2.1775	3.5404	2.6890	2.6890	1.1050	4.0768	4.7571	4.0768	2.4146	3.7027	3.0650	2.4146	3.0650	3.7027		1.7778	1.7778	5.1205	4.3015	3.7665	5.6613	4.9736	4.9736	5.1205	3.7665	4.3015
H16	2.2123	2.8685	2.7643	3.4772	1.1030	3.4722	4.2990	2.7580	3.0650	3.8046	2.5815	3.7027	3.8046	4.3692	1.7778		1.7876	4.3015	4.1328	3.0445	4.9736	4.5330	4.8728	3.7665	2.1574	3.0445
H17	2.2123	2.8685	3.4772	2.7643	1.1030	2.7580	4.2990	3.4722	3.7027	4.3692	3.8046	3.0650	2.5815	3.8046	1.7778	1.7876		3.7665	3.0445	2.1574	4.9736	4.8728	4.5330	4.3015	3.0445	4.1328
H18	3.5404	2.1775	4.7571	4.0768	4.0768	1.1050	2.6890	2.6890	5.6613	4.9736	4.9736	5.1205	3.7665	4.3015	5.1205	4.3015	3.7665		1.7778	1.7778	2.4146	3.7027	3.0650	2.4146	3.0650	3.7027
H19	2.8685	2.2123	4.2990	2.7580	3.4722	1.1030	2.7643	3.4772	4.9736	4.5330	4.8728	3.7665	2.1574	3.0445	4.3015	4.1328	3.0445	1.7778		1.7876	3.0650	3.8046	2.5815	3.7027	3.8046	4.3692
H20	2.8685	2.2123	4.2990	3.4722	2.7580	1.1030	3.4772	2.7643	4.9736	4.8728	4.5330	4.3015	3.0445	4.1328	3.7665	3.0445	2.1574	1.7778	1.7876		3.7027	4.3692	3.8046	3.0650	2.5815	3.8046
H21	3.5404	2.1775	4.0768	4.0768	4.7571	2.6890	1.1050	2.6890	5.1205	3.7665	4.3015	5.1205	4.3015	3.7665	5.6613	4.9736	4.9736	2.4146	3.0650	3.7027		1.7778	1.7778	2.4146	3.7027	3.0650
H22	2.8685	2.2123	2.7580	3.4722	4.2990	3.4772	1.1030	2.7643	3.7665	2.1574	3.0445	4.3015	4.1328	3.0445	4.9736	4.5330	4.8728	3.7027	3.8046	4.3692	1.7778		1.7876	3.0650	3.8046	2.5815
H23	2.8685	2.2123	3.4722	2.7580	4.2990	2.7643	1.1030	3.4772	4.3015	3.0445	4.1328	3.7665	3.0445	2.1574	4.9736	4.8728	4.5330	3.0650	2.5815	3.8046	1.7778	1.7876		3.7027	4.3692	3.8046
H24	3.5404	2.1775	4.0768	4.7571	4.0768	2.6890	2.6890	1.1050	5.1205	4.3015	3.7665	5.6613	4.9736	4.9736	5.1205	3.7665	4.3015	2.4146	3.7027	3.0650	2.4146	3.0650	3.7027		1.7778	1.7778
H25	2.8685	2.2123	3.4722	4.2990	2.7580	2.7643	3.4772	1.1030	4.3015	4.1328	3.0445	4.9736	4.5330	4.8728	3.7665	2.1574	3.0445	3.0650	3.8046	2.5815	3.7027	3.8046	4.3692	1.7778		1.7876
H26	2.8685	2.2123	2.7580	4.2990	3.4722	3.4772	2.7643	1.1030	3.7665	3.0445	2.1574	4.9736	4.8728	4.5330	4.3015	3.0445	4.1328	3.7027	4.3692	3.8046	3.0650	2.5815	3.8046	1.7778	1.7876

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.589	C1	C2	C7	111.589
C1	C2	C8	111.589	C1	C3	H9	109.364
C1	C3	H10	112.229	C1	C3	H11	112.229
C1	C4	H12	109.364	C1	C4	H13	112.229
C1	C4	H14	112.229	C1	C5	H15	109.364
C1	C5	H16	112.229	C1	C5	H17	112.229
C2	C1	C3	111.589	C2	C1	C4	111.589
C2	C1	C5	111.589	C2	C6	H18	109.364
C2	C6	H19	112.229	C2	C6	H20	112.229
C2	C7	H21	109.364	C2	C7	H22	112.229
C2	C7	H23	112.229	C2	C8	H24	109.364
C2	C8	H25	112.229	C2	C8	H26	112.229
C3	C1	C4	107.273	C3	C1	C5	107.273
C4	C1	C5	107.273	C6	C2	C7	107.273
C6	C2	C8	107.273	C7	C2	C8	107.273
H9	C3	H10	107.257	H9	C3	H11	107.257
H10	C3	H11	108.267	H12	C4	H13	107.257
H12	C4	H14	107.257	H13	C4	H14	108.267
H15	C5	H16	107.257	H15	C5	H17	107.257
H16	C5	H17	108.267	H18	C6	H19	107.257
H18	C6	H20	107.257	H19	C6	H20	108.267
H21	C7	H22	107.257	H21	C7	H23	107.257
H22	C7	H23	108.267	H24	C8	H25	107.257
H24	C8	H26	107.257	H25	C8	H26	108.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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