CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-310.201987
Energy at 298.15K
HF Energy	-309.764587
Nuclear repulsion energy	429.327673

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3552	3158	0.00
2	A_1g	3380	3004	0.00
3	A_1g	1749	1555	0.00
4	A_1g	1643	1461	0.00
5	A_1g	1477	1313	0.00
6	A_1g	1014	901	0.00
7	A_1g	690	613	0.00
8	A_1g	389	346	0.00
9	A_1u	3568	3171	0.00
10	A_1u	1753	1558	0.00
11	A_1u	1084	963	0.00
12	A_1u	279	248	0.00
13	A_1u	72i	64i	0.00
14	A_2g	3559	3164	0.00
15	A_2g	1733	1541	0.00
16	A_2g	1073	953	0.00
17	A_2g	187	166	0.00
18	A_2u	3549	3155	21.64
19	A_2u	3373	2999	4.50
20	A_2u	1747	1553	4.80
21	A_2u	1626	1445	0.39
22	A_2u	1349	1199	42.09
23	A_2u	886	788	0.65
24	A_2u	498	443	0.02
25	E_g	3568	3171	0.00
25	E_g	3568	3171	0.00
26	E_g	3548	3153	0.00
26	E_g	3548	3153	0.00
27	E_g	3376	3001	0.00
27	E_g	3376	3001	0.00
28	E_g	1758	1563	0.00
28	E_g	1758	1563	0.00
29	E_g	1734	1542	0.00
29	E_g	1734	1542	0.00
30	E_g	1614	1434	0.00
30	E_g	1614	1434	0.00
31	E_g	1435	1276	0.00
31	E_g	1435	1276	0.00
32	E_g	1185	1053	0.00
32	E_g	1185	1053	0.00
33	E_g	1045	929	0.00
33	E_g	1045	929	0.00
34	E_g	498	442	0.00
34	E_g	498	442	0.00
35	E_g	391	348	0.00
35	E_g	391	348	0.00
36	E_g	239	213	0.00
36	E_g	239	213	0.00
37	E_u	3564	3168	10.72
37	E_u	3564	3168	10.72
38	E_u	3549	3155	0.36
38	E_u	3549	3155	0.36
39	E_u	3379	3004	7.02
39	E_u	3379	3004	7.02
40	E_u	1746	1552	1.37
40	E_u	1746	1552	1.37
41	E_u	1734	1542	0.15
41	E_u	1734	1542	0.15
42	E_u	1617	1437	0.69
42	E_u	1617	1437	0.69
43	E_u	1363	1211	12.48
43	E_u	1363	1211	12.48
44	E_u	1143	1016	0.31
44	E_u	1143	1016	0.31
45	E_u	1055	938	1.53
45	E_u	1055	938	1.53
46	E_u	401	356	0.08
46	E_u	401	356	0.08
47	E_u	305	271	0.00
47	E_u	305	271	0.00
48	E_u	248	220	0.03
48	E_u	248	220	0.03

Unscaled Zero Point Vibrational Energy (zpe) 60536.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 53810.6 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/STO-3G

A	B	C
0.07466	0.05312	0.05312

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
C2	0.000	0.000	-0.805
C3	0.000	1.464	1.383
C4	-1.268	-0.732	1.383
C5	1.268	-0.732	1.383
C6	0.000	-1.464	-1.383
C7	-1.268	0.732	-1.383
C8	1.268	0.732	-1.383
H9	0.000	1.423	2.486
H10	-0.894	2.026	1.068
H11	0.894	2.026	1.068
H12	-1.232	-0.711	2.486
H13	-1.307	-1.787	1.068
H14	-2.201	-0.238	1.068
H15	1.232	-0.711	2.486
H16	2.201	-0.238	1.068
H17	1.307	-1.787	1.068
H18	0.000	-1.423	-2.486
H19	-0.894	-2.026	-1.068
H20	0.894	-2.026	-1.068
H21	-1.232	0.711	-2.486
H22	-1.307	1.787	-1.068
H23	-2.201	0.238	-1.068
H24	1.232	0.711	-2.486
H25	2.201	0.238	-1.068
H26	1.307	1.787	-1.068

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		1.6095	1.5739	1.5739	1.5739	2.6324	2.6324	2.6324	2.2023	2.2297	2.2297	2.2023	2.2297	2.2297	2.2023	2.2297	2.2297	3.5850	2.8999	2.8999	3.5850	2.8999	2.8999	3.5850	2.8999	2.8999
C2	1.6095		2.6324	2.6324	2.6324	1.5739	1.5739	1.5739	3.5850	2.8999	2.8999	3.5850	2.8999	2.8999	3.5850	2.8999	2.8999	2.2023	2.2297	2.2297	2.2023	2.2297	2.2297	2.2023	2.2297	2.2297
C3	1.5739	2.6324		2.5354	2.5354	4.0278	3.1297	3.1297	1.1035	1.1020	1.1020	2.7322	3.5180	2.8004	2.7322	2.8004	3.5180	4.8271	4.3570	4.3570	4.1296	2.7966	3.5150	4.1296	3.5150	2.7966
C4	1.5739	2.6324	2.5354		2.5354	3.1297	3.1297	4.0278	2.7322	2.8004	3.5180	1.1035	1.1020	1.1020	2.7322	3.5180	2.8004	4.1296	2.7966	3.5150	4.1296	3.5150	2.7966	4.8271	4.3570	4.3570
C5	1.5739	2.6324	2.5354	2.5354		3.1297	4.0278	3.1297	2.7322	3.5180	2.8004	2.7322	2.8004	3.5180	1.1035	1.1020	1.1020	4.1296	3.5150	2.7966	4.8271	4.3570	4.3570	4.1296	2.7966	3.5150
C6	2.6324	1.5739	4.0278	3.1297	3.1297		2.5354	2.5354	4.8271	4.3570	4.3570	4.1296	2.7966	3.5150	4.1296	3.5150	2.7966	1.1035	1.1020	1.1020	2.7322	3.5180	2.8004	2.7322	2.8004	3.5180
C7	2.6324	1.5739	3.1297	3.1297	4.0278	2.5354		2.5354	4.1296	2.7966	3.5150	4.1296	3.5150	2.7966	4.8271	4.3570	4.3570	2.7322	2.8004	3.5180	1.1035	1.1020	1.1020	2.7322	3.5180	2.8004
C8	2.6324	1.5739	3.1297	4.0278	3.1297	2.5354	2.5354		4.1296	3.5150	2.7966	4.8271	4.3570	4.3570	4.1296	2.7966	3.5150	2.7322	3.5180	2.8004	2.7322	2.8004	3.5180	1.1035	1.1020	1.1020
H9	2.2023	3.5850	1.1035	2.7322	2.7322	4.8271	4.1296	4.1296		1.7814	1.7814	2.4640	3.7445	3.1007	2.4640	3.1007	3.7445	5.7283	5.0318	5.0318	5.1713	3.8041	4.3449	5.1713	4.3449	3.8041
H10	2.2297	2.8999	1.1020	2.8004	3.5180	4.3570	2.7966	3.5150	1.7814		1.7884	3.1007	3.8349	2.6141	3.7445	3.8349	4.4025	5.0318	4.5797	4.9165	3.8041	2.1886	3.0765	4.3449	4.1639	3.0765
H11	2.2297	2.8999	1.1020	3.5180	2.8004	4.3570	3.5150	2.7966	1.7814	1.7884		3.7445	4.4025	3.8349	3.1007	2.6141	3.8349	5.0318	4.9165	4.5797	4.3449	3.0765	4.1639	3.8041	3.0765	2.1886
H12	2.2023	3.5850	2.7322	1.1035	2.7322	4.1296	4.1296	4.8271	2.4640	3.1007	3.7445		1.7814	1.7814	2.4640	3.7445	3.1007	5.1713	3.8041	4.3449	5.1713	4.3449	3.8041	5.7283	5.0318	5.0318
H13	2.2297	2.8999	3.5180	1.1020	2.8004	2.7966	3.5150	4.3570	3.7445	3.8349	4.4025	1.7814		1.7884	3.1007	3.8349	2.6141	3.8041	2.1886	3.0765	4.3449	4.1639	3.0765	5.0318	4.5797	4.9165
H14	2.2297	2.8999	2.8004	1.1020	3.5180	3.5150	2.7966	4.3570	3.1007	2.6141	3.8349	1.7814	1.7884		3.7445	4.4025	3.8349	4.3449	3.0765	4.1639	3.8041	3.0765	2.1886	5.0318	4.9165	4.5797
H15	2.2023	3.5850	2.7322	2.7322	1.1035	4.1296	4.8271	4.1296	2.4640	3.7445	3.1007	2.4640	3.1007	3.7445		1.7814	1.7814	5.1713	4.3449	3.8041	5.7283	5.0318	5.0318	5.1713	3.8041	4.3449
H16	2.2297	2.8999	2.8004	3.5180	1.1020	3.5150	4.3570	2.7966	3.1007	3.8349	2.6141	3.7445	3.8349	4.4025	1.7814		1.7884	4.3449	4.1639	3.0765	5.0318	4.5797	4.9165	3.8041	2.1886	3.0765
H17	2.2297	2.8999	3.5180	2.8004	1.1020	2.7966	4.3570	3.5150	3.7445	4.4025	3.8349	3.1007	2.6141	3.8349	1.7814	1.7884		3.8041	3.0765	2.1886	5.0318	4.9165	4.5797	4.3449	3.0765	4.1639
H18	3.5850	2.2023	4.8271	4.1296	4.1296	1.1035	2.7322	2.7322	5.7283	5.0318	5.0318	5.1713	3.8041	4.3449	5.1713	4.3449	3.8041		1.7814	1.7814	2.4640	3.7445	3.1007	2.4640	3.1007	3.7445
H19	2.8999	2.2297	4.3570	2.7966	3.5150	1.1020	2.8004	3.5180	5.0318	4.5797	4.9165	3.8041	2.1886	3.0765	4.3449	4.1639	3.0765	1.7814		1.7884	3.1007	3.8349	2.6141	3.7445	3.8349	4.4025
H20	2.8999	2.2297	4.3570	3.5150	2.7966	1.1020	3.5180	2.8004	5.0318	4.9165	4.5797	4.3449	3.0765	4.1639	3.8041	3.0765	2.1886	1.7814	1.7884		3.7445	4.4025	3.8349	3.1007	2.6141	3.8349
H21	3.5850	2.2023	4.1296	4.1296	4.8271	2.7322	1.1035	2.7322	5.1713	3.8041	4.3449	5.1713	4.3449	3.8041	5.7283	5.0318	5.0318	2.4640	3.1007	3.7445		1.7814	1.7814	2.4640	3.7445	3.1007
H22	2.8999	2.2297	2.7966	3.5150	4.3570	3.5180	1.1020	2.8004	3.8041	2.1886	3.0765	4.3449	4.1639	3.0765	5.0318	4.5797	4.9165	3.7445	3.8349	4.4025	1.7814		1.7884	3.1007	3.8349	2.6141
H23	2.8999	2.2297	3.5150	2.7966	4.3570	2.8004	1.1020	3.5180	4.3449	3.0765	4.1639	3.8041	3.0765	2.1886	5.0318	4.9165	4.5797	3.1007	2.6141	3.8349	1.7814	1.7884		3.7445	4.4025	3.8349
H24	3.5850	2.2023	4.1296	4.8271	4.1296	2.7322	2.7322	1.1035	5.1713	4.3449	3.8041	5.7283	5.0318	5.0318	5.1713	3.8041	4.3449	2.4640	3.7445	3.1007	2.4640	3.1007	3.7445		1.7814	1.7814
H25	2.8999	2.2297	3.5150	4.3570	2.7966	2.8004	3.5180	1.1020	4.3449	4.1639	3.0765	5.0318	4.5797	4.9165	3.8041	2.1886	3.0765	3.1007	3.8349	2.6141	3.7445	3.8349	4.4025	1.7814		1.7884
H26	2.8999	2.2297	2.7966	4.3570	3.5150	3.5180	2.8004	1.1020	3.8041	3.0765	2.1886	5.0318	4.9165	4.5797	4.3449	3.0765	4.1639	3.7445	4.4025	3.8349	3.1007	2.6141	3.8349	1.7814	1.7884

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.561	C1	C2	C7	111.561
C1	C2	C8	111.561	C1	C3	H9	109.420
C1	C3	H10	111.651	C1	C3	H11	111.651
C1	C4	H12	109.420	C1	C4	H13	111.651
C1	C4	H14	111.651	C1	C5	H15	109.420
C1	C5	H16	111.651	C1	C5	H17	111.651
C2	C1	C3	111.561	C2	C1	C4	111.561
C2	C1	C5	111.561	C2	C6	H18	109.420
C2	C6	H19	111.651	C2	C6	H20	111.651
C2	C7	H21	109.420	C2	C7	H22	111.651
C2	C7	H23	111.651	C2	C8	H24	109.420
C2	C8	H25	111.651	C2	C8	H26	111.651
C3	C1	C4	107.303	C3	C1	C5	107.303
C4	C1	C5	107.303	C6	C2	C7	107.303
C6	C2	C8	107.303	C7	C2	C8	107.303
H9	C3	H10	107.746	H9	C3	H11	107.746
H10	C3	H11	108.472	H12	C4	H13	107.746
H12	C4	H14	107.746	H13	C4	H14	108.472
H15	C5	H16	107.746	H15	C5	H17	107.746
H16	C5	H17	108.472	H18	C6	H19	107.746
H18	C6	H20	107.746	H19	C6	H20	108.472
H21	C7	H22	107.746	H21	C7	H23	107.746
H22	C7	H23	108.472	H24	C8	H25	107.746
H24	C8	H26	107.746	H25	C8	H26	108.472

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/STO-3G

States and conformations

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

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