CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-314.809231
Energy at 298.15K
HF Energy	-313.460269
Nuclear repulsion energy	438.755063

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3189	3012	0.00
2	A_1g	3107	2935	0.00
3	A_1g	1550	1464	0.00
4	A_1g	1456	1375	0.00
5	A_1g	1312	1239	0.00
6	A_1g	923	872	0.00
7	A_1g	661	624	0.00
8	A_1g	389	368	0.00
9	A_1u	3210	3031	0.00
10	A_1u	1529	1444	0.00
11	A_1u	966	912	0.00
12	A_1u	292	276	0.00
13	A_1u	92i	87i	0.00
14	A_2g	3193	3016	0.00
15	A_2g	1494	1411	0.00
16	A_2g	953	900	0.00
17	A_2g	163	154	0.00
18	A_2u	3185	3008	96.20
19	A_2u	3098	2926	25.39
20	A_2u	1549	1463	23.03
21	A_2u	1432	1352	26.00
22	A_2u	1218	1150	24.92
23	A_2u	822	777	3.73
24	A_2u	482	456	0.06
25	E_g	3208	3030	0.00
25	E_g	3208	3030	0.00
26	E_g	3178	3002	0.00
26	E_g	3178	3002	0.00
27	E_g	3096	2924	0.00
27	E_g	3096	2924	0.00
28	E_g	1551	1465	0.00
28	E_g	1551	1465	0.00
29	E_g	1512	1428	0.00
29	E_g	1512	1428	0.00
30	E_g	1407	1329	0.00
30	E_g	1407	1329	0.00
31	E_g	1293	1221	0.00
31	E_g	1293	1221	0.00
32	E_g	1075	1016	0.00
32	E_g	1075	1016	0.00
33	E_g	951	898	0.00
33	E_g	951	898	0.00
34	E_g	470	444	0.00
34	E_g	470	444	0.00
35	E_g	399	377	0.00
35	E_g	399	377	0.00
36	E_g	251	237	0.00
36	E_g	251	237	0.00
37	E_u	3202	3025	64.35
37	E_u	3202	3025	64.35
38	E_u	3182	3005	1.41
38	E_u	3182	3005	1.41
39	E_u	3100	2928	28.50
39	E_u	3100	2928	28.50
40	E_u	1532	1447	10.46
40	E_u	1532	1447	10.46
41	E_u	1510	1426	0.46
41	E_u	1510	1426	0.46
42	E_u	1416	1338	14.31
42	E_u	1416	1338	14.31
43	E_u	1232	1164	4.29
43	E_u	1232	1164	4.29
44	E_u	1026	969	0.06
44	E_u	1026	969	0.06
45	E_u	964	910	1.74
45	E_u	964	910	1.74
46	E_u	387	366	0.06
46	E_u	387	366	0.06
47	E_u	307	290	0.00
47	E_u	307	290	0.00
48	E_u	270	255	0.01
48	E_u	270	255	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54556.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 51529.0 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 MP2/6-31G(2df,p)

A	B	C
0.07816	0.05572	0.05572

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
C3	0.000	1.427	1.347
C4	-1.236	-0.714	1.347
C5	1.236	-0.714	1.347
C6	0.000	-1.427	-1.347
C7	-1.236	0.714	-1.347
C8	1.236	0.714	-1.347
H9	0.000	1.384	2.440
H10	-0.885	1.990	1.046
H11	0.885	1.990	1.046
H12	-1.199	-0.692	2.440
H13	-1.281	-1.761	1.046
H14	-2.166	-0.229	1.046
H15	1.199	-0.692	2.440
H16	2.166	-0.229	1.046
H17	1.281	-1.761	1.046
H18	0.000	-1.384	-2.440
H19	-0.885	-1.990	-1.046
H20	0.885	-1.990	-1.046
H21	-1.199	0.692	-2.440
H22	-1.281	1.761	-1.046
H23	-2.166	0.229	-1.046
H24	1.199	0.692	-2.440
H25	2.166	0.229	-1.046
H26	1.281	1.761	-1.046

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		1.5664	1.5350	1.5350	1.5350	2.5647	2.5647	2.5647	2.1589	2.1937	2.1937	2.1589	2.1937	2.1937	2.1589	2.1937	2.1937	3.5077	2.8442	2.8442	3.5077	2.8442	2.8442	3.5077	2.8442	2.8442
C2	1.5664		2.5647	2.5647	2.5647	1.5350	1.5350	1.5350	3.5077	2.8442	2.8442	3.5077	2.8442	2.8442	3.5077	2.8442	2.8442	2.1589	2.1937	2.1937	2.1589	2.1937	2.1937	2.1589	2.1937	2.1937
C3	1.5350	2.5647		2.4725	2.4725	3.9260	3.0497	3.0497	1.0931	1.0909	1.0909	2.6690	3.4497	2.7433	2.6690	2.7433	3.4497	4.7170	4.2652	4.2652	4.0400	2.7353	3.4433	4.0400	3.4433	2.7353
C4	1.5350	2.5647	2.4725		2.4725	3.0497	3.0497	3.9260	2.6690	2.7433	3.4497	1.0931	1.0909	1.0909	2.6690	3.4497	2.7433	4.0400	2.7353	3.4433	4.0400	3.4433	2.7353	4.7170	4.2652	4.2652
C5	1.5350	2.5647	2.4725	2.4725		3.0497	3.9260	3.0497	2.6690	3.4497	2.7433	2.6690	2.7433	3.4497	1.0931	1.0909	1.0909	4.0400	3.4433	2.7353	4.7170	4.2652	4.2652	4.0400	2.7353	3.4433
C6	2.5647	1.5350	3.9260	3.0497	3.0497		2.4725	2.4725	4.7170	4.2652	4.2652	4.0400	2.7353	3.4433	4.0400	3.4433	2.7353	1.0931	1.0909	1.0909	2.6690	3.4497	2.7433	2.6690	2.7433	3.4497
C7	2.5647	1.5350	3.0497	3.0497	3.9260	2.4725		2.4725	4.0400	2.7353	3.4433	4.0400	3.4433	2.7353	4.7170	4.2652	4.2652	2.6690	2.7433	3.4497	1.0931	1.0909	1.0909	2.6690	3.4497	2.7433
C8	2.5647	1.5350	3.0497	3.9260	3.0497	2.4725	2.4725		4.0400	3.4433	2.7353	4.7170	4.2652	4.2652	4.0400	2.7353	3.4433	2.6690	3.4497	2.7433	2.6690	2.7433	3.4497	1.0931	1.0909	1.0909
H9	2.1589	3.5077	1.0931	2.6690	2.6690	4.7170	4.0400	4.0400		1.7584	1.7584	2.3979	3.6714	3.0391	2.3979	3.0391	3.6714	5.6104	4.9317	4.9317	5.0721	3.7329	4.2635	5.0721	4.2635	3.7329
H10	2.1937	2.8442	1.0909	2.7433	3.4497	4.2652	2.7353	3.4433	1.7584		1.7694	3.0391	3.7723	2.5624	3.6714	3.7723	4.3317	4.9317	4.4966	4.8322	3.7329	2.1416	3.0200	4.2635	4.0969	3.0200
H11	2.1937	2.8442	1.0909	3.4497	2.7433	4.2652	3.4433	2.7353	1.7584	1.7694		3.6714	4.3317	3.7723	3.0391	2.5624	3.7723	4.9317	4.8322	4.4966	4.2635	3.0200	4.0969	3.7329	3.0200	2.1416
H12	2.1589	3.5077	2.6690	1.0931	2.6690	4.0400	4.0400	4.7170	2.3979	3.0391	3.6714		1.7584	1.7584	2.3979	3.6714	3.0391	5.0721	3.7329	4.2635	5.0721	4.2635	3.7329	5.6104	4.9317	4.9317
H13	2.1937	2.8442	3.4497	1.0909	2.7433	2.7353	3.4433	4.2652	3.6714	3.7723	4.3317	1.7584		1.7694	3.0391	3.7723	2.5624	3.7329	2.1416	3.0200	4.2635	4.0969	3.0200	4.9317	4.4966	4.8322
H14	2.1937	2.8442	2.7433	1.0909	3.4497	3.4433	2.7353	4.2652	3.0391	2.5624	3.7723	1.7584	1.7694		3.6714	4.3317	3.7723	4.2635	3.0200	4.0969	3.7329	3.0200	2.1416	4.9317	4.8322	4.4966
H15	2.1589	3.5077	2.6690	2.6690	1.0931	4.0400	4.7170	4.0400	2.3979	3.6714	3.0391	2.3979	3.0391	3.6714		1.7584	1.7584	5.0721	4.2635	3.7329	5.6104	4.9317	4.9317	5.0721	3.7329	4.2635
H16	2.1937	2.8442	2.7433	3.4497	1.0909	3.4433	4.2652	2.7353	3.0391	3.7723	2.5624	3.6714	3.7723	4.3317	1.7584		1.7694	4.2635	4.0969	3.0200	4.9317	4.4966	4.8322	3.7329	2.1416	3.0200
H17	2.1937	2.8442	3.4497	2.7433	1.0909	2.7353	4.2652	3.4433	3.6714	4.3317	3.7723	3.0391	2.5624	3.7723	1.7584	1.7694		3.7329	3.0200	2.1416	4.9317	4.8322	4.4966	4.2635	3.0200	4.0969
H18	3.5077	2.1589	4.7170	4.0400	4.0400	1.0931	2.6690	2.6690	5.6104	4.9317	4.9317	5.0721	3.7329	4.2635	5.0721	4.2635	3.7329		1.7584	1.7584	2.3979	3.6714	3.0391	2.3979	3.0391	3.6714
H19	2.8442	2.1937	4.2652	2.7353	3.4433	1.0909	2.7433	3.4497	4.9317	4.4966	4.8322	3.7329	2.1416	3.0200	4.2635	4.0969	3.0200	1.7584		1.7694	3.0391	3.7723	2.5624	3.6714	3.7723	4.3317
H20	2.8442	2.1937	4.2652	3.4433	2.7353	1.0909	3.4497	2.7433	4.9317	4.8322	4.4966	4.2635	3.0200	4.0969	3.7329	3.0200	2.1416	1.7584	1.7694		3.6714	4.3317	3.7723	3.0391	2.5624	3.7723
H21	3.5077	2.1589	4.0400	4.0400	4.7170	2.6690	1.0931	2.6690	5.0721	3.7329	4.2635	5.0721	4.2635	3.7329	5.6104	4.9317	4.9317	2.3979	3.0391	3.6714		1.7584	1.7584	2.3979	3.6714	3.0391
H22	2.8442	2.1937	2.7353	3.4433	4.2652	3.4497	1.0909	2.7433	3.7329	2.1416	3.0200	4.2635	4.0969	3.0200	4.9317	4.4966	4.8322	3.6714	3.7723	4.3317	1.7584		1.7694	3.0391	3.7723	2.5624
H23	2.8442	2.1937	3.4433	2.7353	4.2652	2.7433	1.0909	3.4497	4.2635	3.0200	4.0969	3.7329	3.0200	2.1416	4.9317	4.8322	4.4966	3.0391	2.5624	3.7723	1.7584	1.7694		3.6714	4.3317	3.7723
H24	3.5077	2.1589	4.0400	4.7170	4.0400	2.6690	2.6690	1.0931	5.0721	4.2635	3.7329	5.6104	4.9317	4.9317	5.0721	3.7329	4.2635	2.3979	3.6714	3.0391	2.3979	3.0391	3.6714		1.7584	1.7584
H25	2.8442	2.1937	3.4433	4.2652	2.7353	2.7433	3.4497	1.0909	4.2635	4.0969	3.0200	4.9317	4.4966	4.8322	3.7329	2.1416	3.0200	3.0391	3.7723	2.5624	3.6714	3.7723	4.3317	1.7584		1.7694
H26	2.8442	2.1937	2.7353	4.2652	3.4433	3.4497	2.7433	1.0909	3.7329	3.0200	2.1416	4.9317	4.8322	4.4966	4.2635	3.0200	4.0969	3.6714	4.3317	3.7723	3.0391	2.5624	3.7723	1.7584	1.7694

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.569	C1	C2	C7	111.569
C1	C2	C8	111.569	C1	C3	H9	109.313
C1	C3	H10	112.215	C1	C3	H11	112.215
C1	C4	H12	109.313	C1	C4	H13	112.215
C1	C4	H14	112.215	C1	C5	H15	109.313
C1	C5	H16	112.215	C1	C5	H17	112.215
C2	C1	C3	111.569	C2	C1	C4	111.569
C2	C1	C5	111.569	C2	C6	H18	109.313
C2	C6	H19	112.215	C2	C6	H20	112.215
C2	C7	H21	109.313	C2	C7	H22	112.215
C2	C7	H23	112.215	C2	C8	H24	109.313
C2	C8	H25	112.215	C2	C8	H26	112.215
C3	C1	C4	107.294	C3	C1	C5	107.294
C4	C1	C5	107.294	C6	C2	C7	107.294
C6	C2	C8	107.294	C7	C2	C8	107.294
H9	C3	H10	107.241	H9	C3	H11	107.241
H10	C3	H11	108.376	H12	C4	H13	107.241
H12	C4	H14	107.241	H13	C4	H14	108.376
H15	C5	H16	107.241	H15	C5	H17	107.241
H16	C5	H17	108.376	H18	C6	H19	107.241
H18	C6	H20	107.241	H19	C6	H20	108.376
H21	C7	H22	107.241	H21	C7	H23	107.241
H22	C7	H23	108.376	H24	C8	H25	107.241
H24	C8	H26	107.241	H25	C8	H26	108.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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

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

States and conformations

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