CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-314.491650
Energy at 298.15K
HF Energy	-313.418756
Nuclear repulsion energy	437.972622

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3188	3006	0.00
2	A_1g	3110	2933	0.00
3	A_1g	1583	1493	0.00
4	A_1g	1495	1410	0.00
5	A_1g	1333	1257	0.00
6	A_1g	929	876	0.00
7	A_1g	666	628	0.00
8	A_1g	399	376	0.00
9	A_1u	3210	3027	0.00
10	A_1u	1567	1478	0.00
11	A_1u	991	934	0.00
12	A_1u	297	280	0.00
13	A_1u	97i	91i	0.00
14	A_2g	3191	3009	0.00
15	A_2g	1535	1448	0.00
16	A_2g	977	922	0.00
17	A_2g	180	170	0.00
18	A_2u	3183	3001	127.30
19	A_2u	3099	2923	35.27
20	A_2u	1586	1495	27.29
21	A_2u	1471	1387	26.64
22	A_2u	1249	1178	23.80
23	A_2u	828	780	4.21
24	A_2u	502	473	0.08
25	E_g	3208	3026	0.00
25	E_g	3208	3026	0.00
26	E_g	3175	2994	0.00
26	E_g	3175	2994	0.00
27	E_g	3097	2920	0.00
27	E_g	3097	2920	0.00
28	E_g	1587	1496	0.00
28	E_g	1587	1496	0.00
29	E_g	1552	1463	0.00
29	E_g	1552	1463	0.00
30	E_g	1447	1364	0.00
30	E_g	1447	1364	0.00
31	E_g	1320	1244	0.00
31	E_g	1320	1244	0.00
32	E_g	1096	1034	0.00
32	E_g	1096	1034	0.00
33	E_g	966	911	0.00
33	E_g	966	911	0.00
34	E_g	484	457	0.00
34	E_g	484	457	0.00
35	E_g	408	385	0.00
35	E_g	408	385	0.00
36	E_g	253	238	0.00
36	E_g	253	238	0.00
37	E_u	3202	3019	87.16
37	E_u	3202	3019	87.16
38	E_u	3179	2998	1.55
38	E_u	3179	2998	1.55
39	E_u	3101	2924	31.12
39	E_u	3101	2924	31.12
40	E_u	1569	1480	11.93
40	E_u	1569	1480	11.93
41	E_u	1548	1460	0.65
41	E_u	1548	1460	0.65
42	E_u	1457	1374	15.13
42	E_u	1457	1374	15.13
43	E_u	1255	1184	3.58
43	E_u	1255	1184	3.58
44	E_u	1047	988	0.11
44	E_u	1047	988	0.11
45	E_u	977	921	1.80
45	E_u	977	921	1.80
46	E_u	402	379	0.08
46	E_u	402	379	0.08
47	E_u	314	296	0.00
47	E_u	314	296	0.00
48	E_u	274	258	0.01
48	E_u	274	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 55152.5 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 52008.8 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 MP2/6-31G*

A	B	C
0.07807	0.05545	0.05545

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

Geometric Data calculated at MP2/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
C3	0.000	1.424	1.381
C4	-1.233	-0.712	1.381
C5	1.233	-0.712	1.381
C6	0.000	-1.424	-1.381
C7	-1.233	0.712	-1.381
C8	1.233	0.712	-1.381
H9	0.000	1.366	2.474
H10	-0.885	1.995	1.092
H11	0.885	1.995	1.092
H12	-1.183	-0.683	2.474
H13	-1.285	-1.764	1.092
H14	-2.170	-0.231	1.092
H15	1.183	-0.683	2.474
H16	2.170	-0.231	1.092
H17	1.285	-1.764	1.092
H18	0.000	-1.366	-2.474
H19	-0.885	-1.995	-1.092
H20	0.885	-1.995	-1.092
H21	-1.183	0.683	-2.474
H22	-1.285	1.764	-1.092
H23	-2.170	0.231	-1.092
H24	1.183	0.683	-2.474
H25	2.170	0.231	-1.092
H26	1.285	1.764	-1.092

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		1.5906	1.5398	1.5398	1.5398	2.6006	2.6006	2.6006	2.1645	2.2026	2.2026	2.1645	2.2026	2.2026	2.1645	2.2026	2.2026	3.5435	2.8852	2.8852	3.5435	2.8852	2.8852	3.5435	2.8852	2.8852
C2	1.5906		2.6006	2.6006	2.6006	1.5398	1.5398	1.5398	3.5435	2.8852	2.8852	3.5435	2.8852	2.8852	3.5435	2.8852	2.8852	2.1645	2.2026	2.2026	2.1645	2.2026	2.2026	2.1645	2.2026	2.2026
C3	1.5398	2.6006		2.4668	2.4668	3.9670	3.1068	3.1068	1.0952	1.0922	1.0922	2.6526	3.4497	2.7447	2.6526	2.7447	3.4497	4.7588	4.3112	4.3112	4.0999	2.8070	3.4995	4.0999	3.4995	2.8070
C4	1.5398	2.6006	2.4668		2.4668	3.1068	3.1068	3.9670	2.6526	2.7447	3.4497	1.0952	1.0922	1.0922	2.6526	3.4497	2.7447	4.0999	2.8070	3.4995	4.0999	3.4995	2.8070	4.7588	4.3112	4.3112
C5	1.5398	2.6006	2.4668	2.4668		3.1068	3.9670	3.1068	2.6526	3.4497	2.7447	2.6526	2.7447	3.4497	1.0952	1.0922	1.0922	4.0999	3.4995	2.8070	4.7588	4.3112	4.3112	4.0999	2.8070	3.4995
C6	2.6006	1.5398	3.9670	3.1068	3.1068		2.4668	2.4668	4.7588	4.3112	4.3112	4.0999	2.8070	3.4995	4.0999	3.4995	2.8070	1.0952	1.0922	1.0922	2.6526	3.4497	2.7447	2.6526	2.7447	3.4497
C7	2.6006	1.5398	3.1068	3.1068	3.9670	2.4668		2.4668	4.0999	2.8070	3.4995	4.0999	3.4995	2.8070	4.7588	4.3112	4.3112	2.6526	2.7447	3.4497	1.0952	1.0922	1.0922	2.6526	3.4497	2.7447
C8	2.6006	1.5398	3.1068	3.9670	3.1068	2.4668	2.4668		4.0999	3.4995	2.8070	4.7588	4.3112	4.3112	4.0999	2.8070	3.4995	2.6526	3.4497	2.7447	2.6526	2.7447	3.4497	1.0952	1.0922	1.0922
H9	2.1645	3.5435	1.0952	2.6526	2.6526	4.7588	4.0999	4.0999		1.7581	1.7581	2.3662	3.6554	3.0286	2.3662	3.0286	3.6554	5.6527	4.9796	4.9796	5.1337	3.8113	4.3261	5.1337	4.3261	3.8113
H10	2.2026	2.8852	1.0922	2.7447	3.4497	4.3112	2.8070	3.4995	1.7581		1.7704	3.0286	3.7804	2.5703	3.6554	3.7804	4.3407	4.9796	4.5483	4.8807	3.8113	2.2316	3.0871	4.3261	4.1491	3.0871
H11	2.2026	2.8852	1.0922	3.4497	2.7447	4.3112	3.4995	2.8070	1.7581	1.7704		3.6554	4.3407	3.7804	3.0286	2.5703	3.7804	4.9796	4.8807	4.5483	4.3261	3.0871	4.1491	3.8113	3.0871	2.2316
H12	2.1645	3.5435	2.6526	1.0952	2.6526	4.0999	4.0999	4.7588	2.3662	3.0286	3.6554		1.7581	1.7581	2.3662	3.6554	3.0286	5.1337	3.8113	4.3261	5.1337	4.3261	3.8113	5.6527	4.9796	4.9796
H13	2.2026	2.8852	3.4497	1.0922	2.7447	2.8070	3.4995	4.3112	3.6554	3.7804	4.3407	1.7581		1.7704	3.0286	3.7804	2.5703	3.8113	2.2316	3.0871	4.3261	4.1491	3.0871	4.9796	4.5483	4.8807
H14	2.2026	2.8852	2.7447	1.0922	3.4497	3.4995	2.8070	4.3112	3.0286	2.5703	3.7804	1.7581	1.7704		3.6554	4.3407	3.7804	4.3261	3.0871	4.1491	3.8113	3.0871	2.2316	4.9796	4.8807	4.5483
H15	2.1645	3.5435	2.6526	2.6526	1.0952	4.0999	4.7588	4.0999	2.3662	3.6554	3.0286	2.3662	3.0286	3.6554		1.7581	1.7581	5.1337	4.3261	3.8113	5.6527	4.9796	4.9796	5.1337	3.8113	4.3261
H16	2.2026	2.8852	2.7447	3.4497	1.0922	3.4995	4.3112	2.8070	3.0286	3.7804	2.5703	3.6554	3.7804	4.3407	1.7581		1.7704	4.3261	4.1491	3.0871	4.9796	4.5483	4.8807	3.8113	2.2316	3.0871
H17	2.2026	2.8852	3.4497	2.7447	1.0922	2.8070	4.3112	3.4995	3.6554	4.3407	3.7804	3.0286	2.5703	3.7804	1.7581	1.7704		3.8113	3.0871	2.2316	4.9796	4.8807	4.5483	4.3261	3.0871	4.1491
H18	3.5435	2.1645	4.7588	4.0999	4.0999	1.0952	2.6526	2.6526	5.6527	4.9796	4.9796	5.1337	3.8113	4.3261	5.1337	4.3261	3.8113		1.7581	1.7581	2.3662	3.6554	3.0286	2.3662	3.0286	3.6554
H19	2.8852	2.2026	4.3112	2.8070	3.4995	1.0922	2.7447	3.4497	4.9796	4.5483	4.8807	3.8113	2.2316	3.0871	4.3261	4.1491	3.0871	1.7581		1.7704	3.0286	3.7804	2.5703	3.6554	3.7804	4.3407
H20	2.8852	2.2026	4.3112	3.4995	2.8070	1.0922	3.4497	2.7447	4.9796	4.8807	4.5483	4.3261	3.0871	4.1491	3.8113	3.0871	2.2316	1.7581	1.7704		3.6554	4.3407	3.7804	3.0286	2.5703	3.7804
H21	3.5435	2.1645	4.0999	4.0999	4.7588	2.6526	1.0952	2.6526	5.1337	3.8113	4.3261	5.1337	4.3261	3.8113	5.6527	4.9796	4.9796	2.3662	3.0286	3.6554		1.7581	1.7581	2.3662	3.6554	3.0286
H22	2.8852	2.2026	2.8070	3.4995	4.3112	3.4497	1.0922	2.7447	3.8113	2.2316	3.0871	4.3261	4.1491	3.0871	4.9796	4.5483	4.8807	3.6554	3.7804	4.3407	1.7581		1.7704	3.0286	3.7804	2.5703
H23	2.8852	2.2026	3.4995	2.8070	4.3112	2.7447	1.0922	3.4497	4.3261	3.0871	4.1491	3.8113	3.0871	2.2316	4.9796	4.8807	4.5483	3.0286	2.5703	3.7804	1.7581	1.7704		3.6554	4.3407	3.7804
H24	3.5435	2.1645	4.0999	4.7588	4.0999	2.6526	2.6526	1.0952	5.1337	4.3261	3.8113	5.6527	4.9796	4.9796	5.1337	3.8113	4.3261	2.3662	3.6554	3.0286	2.3662	3.0286	3.6554		1.7581	1.7581
H25	2.8852	2.2026	3.4995	4.3112	2.8070	2.7447	3.4497	1.0922	4.3261	4.1491	3.0871	4.9796	4.5483	4.8807	3.8113	2.2316	3.0871	3.0286	3.7804	2.5703	3.6554	3.7804	4.3407	1.7581		1.7704
H26	2.8852	2.2026	2.8070	4.3112	3.4995	3.4497	2.7447	1.0922	3.8113	3.0871	2.2316	4.9796	4.8807	4.5483	4.3261	3.0871	4.1491	3.6554	4.3407	3.7804	3.0286	2.5703	3.7804	1.7581	1.7704

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.341	C1	C2	C7	112.341
C1	C2	C8	112.341	C1	C3	H9	109.301
C1	C3	H10	112.510	C1	C3	H11	112.510
C1	C4	H12	109.301	C1	C4	H13	112.510
C1	C4	H14	112.510	C1	C5	H15	109.301
C1	C5	H16	112.510	C1	C5	H17	112.510
C2	C1	C3	112.341	C2	C1	C4	112.341
C2	C1	C5	112.341	C2	C6	H18	109.301
C2	C6	H19	112.510	C2	C6	H20	112.510
C2	C7	H21	109.301	C2	C7	H22	112.510
C2	C7	H23	112.510	C2	C8	H24	109.301
C2	C8	H25	112.510	C2	C8	H26	112.510
C3	C1	C4	106.456	C3	C1	C5	106.456
C4	C1	C5	106.456	C6	C2	C7	106.456
C6	C2	C8	106.456	C7	C2	C8	106.456
H9	C3	H10	106.972	H9	C3	H11	106.972
H10	C3	H11	108.283	H12	C4	H13	106.972
H12	C4	H14	106.972	H13	C4	H14	108.283
H15	C5	H16	106.972	H15	C5	H17	106.972
H16	C5	H17	108.283	H18	C6	H19	106.972
H18	C6	H20	106.972	H19	C6	H20	108.283
H21	C7	H22	106.972	H21	C7	H23	106.972
H22	C7	H23	108.283	H24	C8	H25	106.972
H24	C8	H26	106.972	H25	C8	H26	108.283

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*

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: MP2/6-31G*

States and conformations

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