CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-314.779818
Energy at 298.15K
HF Energy	-313.449810
Nuclear repulsion energy	437.841089

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3206	2987	0.00
2	A_1g	3137	2922	0.00
3	A_1g	1570	1463	0.00
4	A_1g	1496	1393	0.00
5	A_1g	1342	1250	0.00
6	A_1g	929	865	0.00
7	A_1g	666	620	0.00
8	A_1g	395	368	0.00
9	A_1u	3225	3005	0.00
10	A_1u	1551	1445	0.00
11	A_1u	990	922	0.00
12	A_1u	275	256	0.00
13	A_1u	102i	95i	0.00
14	A_2g	3207	2988	0.00
15	A_2g	1524	1420	0.00
16	A_2g	976	909	0.00
17	A_2g	152	142	0.00
18	A_2u	3201	2982	162.46
19	A_2u	3125	2912	52.80
20	A_2u	1573	1465	25.77
21	A_2u	1474	1373	26.44
22	A_2u	1251	1166	15.85
23	A_2u	829	772	1.56
24	A_2u	499	465	0.07
25	E_g	3225	3004	0.00
25	E_g	3225	3004	0.00
26	E_g	3194	2975	0.00
26	E_g	3194	2975	0.00
27	E_g	3121	2908	0.00
27	E_g	3121	2908	0.00
28	E_g	1573	1466	0.00
28	E_g	1573	1466	0.00
29	E_g	1540	1435	0.00
29	E_g	1540	1435	0.00
30	E_g	1450	1351	0.00
30	E_g	1450	1351	0.00
31	E_g	1322	1232	0.00
31	E_g	1322	1232	0.00
32	E_g	1098	1022	0.00
32	E_g	1098	1022	0.00
33	E_g	965	899	0.00
33	E_g	965	899	0.00
34	E_g	483	450	0.00
34	E_g	483	450	0.00
35	E_g	398	370	0.00
35	E_g	398	370	0.00
36	E_g	245	228	0.00
36	E_g	245	228	0.00
37	E_u	3218	2998	114.31
37	E_u	3218	2998	114.31
38	E_u	3197	2978	1.32
38	E_u	3197	2978	1.32
39	E_u	3125	2912	49.83
39	E_u	3125	2912	49.83
40	E_u	1557	1451	12.43
40	E_u	1557	1451	12.43
41	E_u	1536	1431	0.41
41	E_u	1536	1431	0.41
42	E_u	1459	1359	14.41
42	E_u	1459	1359	14.41
43	E_u	1254	1168	3.02
43	E_u	1254	1168	3.02
44	E_u	1048	976	0.28
44	E_u	1048	976	0.28
45	E_u	974	908	0.27
45	E_u	974	908	0.27
46	E_u	399	372	0.00
46	E_u	399	372	0.00
47	E_u	308	287	0.01
47	E_u	308	287	0.01
48	E_u	259	242	0.02
48	E_u	259	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 55193.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 51418.3 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 MP3=FULL/6-31+G**

A	B	C
0.07792	0.05532	0.05532

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.427	1.382
C4	-1.236	-0.714	1.382
C5	1.236	-0.714	1.382
C6	0.000	-1.427	-1.382
C7	-1.236	0.714	-1.382
C8	1.236	0.714	-1.382
H9	0.000	1.372	2.470
H10	-0.881	1.994	1.091
H11	0.881	1.994	1.091
H12	-1.188	-0.686	2.470
H13	-1.286	-1.760	1.091
H14	-2.168	-0.234	1.091
H15	1.188	-0.686	2.470
H16	2.168	-0.234	1.091
H17	1.286	-1.760	1.091
H18	0.000	-1.372	-2.470
H19	-0.881	-1.994	-1.091
H20	0.881	-1.994	-1.091
H21	-1.188	0.686	-2.470
H22	-1.286	1.760	-1.091
H23	-2.168	0.234	-1.091
H24	1.188	0.686	-2.470
H25	2.168	0.234	-1.091
H26	1.286	1.760	-1.091

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		1.5941	1.5422	1.5422	1.5422	2.6044	2.6044	2.6044	2.1637	2.2001	2.2001	2.1637	2.2001	2.2001	2.1637	2.2001	2.2001	3.5436	2.8844	2.8844	3.5436	2.8844	2.8844	3.5436	2.8844	2.8844
C2	1.5941		2.6044	2.6044	2.6044	1.5422	1.5422	1.5422	3.5436	2.8844	2.8844	3.5436	2.8844	2.8844	3.5436	2.8844	2.8844	2.1637	2.2001	2.2001	2.1637	2.2001	2.2001	2.1637	2.2001	2.2001
C3	1.5422	2.6044		2.4718	2.4718	3.9726	3.1099	3.1099	1.0902	1.0876	1.0876	2.6573	3.4496	2.7463	2.6573	2.7463	3.4496	4.7614	4.3125	4.3125	4.0985	2.8073	3.4983	4.0985	3.4983	2.8073
C4	1.5422	2.6044	2.4718		2.4718	3.1099	3.1099	3.9726	2.6573	2.7463	3.4496	1.0902	1.0876	1.0876	2.6573	3.4496	2.7463	4.0985	2.8073	3.4983	4.0985	3.4983	2.8073	4.7614	4.3125	4.3125
C5	1.5422	2.6044	2.4718	2.4718		3.1099	3.9726	3.1099	2.6573	3.4496	2.7463	2.6573	2.7463	3.4496	1.0902	1.0876	1.0876	4.0985	3.4983	2.8073	4.7614	4.3125	4.3125	4.0985	2.8073	3.4983
C6	2.6044	1.5422	3.9726	3.1099	3.1099		2.4718	2.4718	4.7614	4.3125	4.3125	4.0985	2.8073	3.4983	4.0985	3.4983	2.8073	1.0902	1.0876	1.0876	2.6573	3.4496	2.7463	2.6573	2.7463	3.4496
C7	2.6044	1.5422	3.1099	3.1099	3.9726	2.4718		2.4718	4.0985	2.8073	3.4983	4.0985	3.4983	2.8073	4.7614	4.3125	4.3125	2.6573	2.7463	3.4496	1.0902	1.0876	1.0876	2.6573	3.4496	2.7463
C8	2.6044	1.5422	3.1099	3.9726	3.1099	2.4718	2.4718		4.0985	3.4983	2.8073	4.7614	4.3125	4.3125	4.0985	2.8073	3.4983	2.6573	3.4496	2.7463	2.6573	2.7463	3.4496	1.0902	1.0876	1.0876
H9	2.1637	3.5436	1.0902	2.6573	2.6573	4.7614	4.0985	4.0985		1.7511	1.7511	2.3759	3.6562	3.0297	2.3759	3.0297	3.6562	5.6513	4.9791	4.9791	5.1275	3.8067	4.3219	5.1275	4.3219	3.8067
H10	2.2001	2.8844	1.0876	2.7463	3.4496	4.3125	2.8073	3.4983	1.7511		1.7628	3.0297	3.7765	2.5728	3.6562	3.7765	4.3356	4.9791	4.5467	4.8764	3.8067	2.2320	3.0850	4.3219	4.1425	3.0850
H11	2.2001	2.8844	1.0876	3.4496	2.7463	4.3125	3.4983	2.8073	1.7511	1.7628		3.6562	4.3356	3.7765	3.0297	2.5728	3.7765	4.9791	4.8764	4.5467	4.3219	3.0850	4.1425	3.8067	3.0850	2.2320
H12	2.1637	3.5436	2.6573	1.0902	2.6573	4.0985	4.0985	4.7614	2.3759	3.0297	3.6562		1.7511	1.7511	2.3759	3.6562	3.0297	5.1275	3.8067	4.3219	5.1275	4.3219	3.8067	5.6513	4.9791	4.9791
H13	2.2001	2.8844	3.4496	1.0876	2.7463	2.8073	3.4983	4.3125	3.6562	3.7765	4.3356	1.7511		1.7628	3.0297	3.7765	2.5728	3.8067	2.2320	3.0850	4.3219	4.1425	3.0850	4.9791	4.5467	4.8764
H14	2.2001	2.8844	2.7463	1.0876	3.4496	3.4983	2.8073	4.3125	3.0297	2.5728	3.7765	1.7511	1.7628		3.6562	4.3356	3.7765	4.3219	3.0850	4.1425	3.8067	3.0850	2.2320	4.9791	4.8764	4.5467
H15	2.1637	3.5436	2.6573	2.6573	1.0902	4.0985	4.7614	4.0985	2.3759	3.6562	3.0297	2.3759	3.0297	3.6562		1.7511	1.7511	5.1275	4.3219	3.8067	5.6513	4.9791	4.9791	5.1275	3.8067	4.3219
H16	2.2001	2.8844	2.7463	3.4496	1.0876	3.4983	4.3125	2.8073	3.0297	3.7765	2.5728	3.6562	3.7765	4.3356	1.7511		1.7628	4.3219	4.1425	3.0850	4.9791	4.5467	4.8764	3.8067	2.2320	3.0850
H17	2.2001	2.8844	3.4496	2.7463	1.0876	2.8073	4.3125	3.4983	3.6562	4.3356	3.7765	3.0297	2.5728	3.7765	1.7511	1.7628		3.8067	3.0850	2.2320	4.9791	4.8764	4.5467	4.3219	3.0850	4.1425
H18	3.5436	2.1637	4.7614	4.0985	4.0985	1.0902	2.6573	2.6573	5.6513	4.9791	4.9791	5.1275	3.8067	4.3219	5.1275	4.3219	3.8067		1.7511	1.7511	2.3759	3.6562	3.0297	2.3759	3.0297	3.6562
H19	2.8844	2.2001	4.3125	2.8073	3.4983	1.0876	2.7463	3.4496	4.9791	4.5467	4.8764	3.8067	2.2320	3.0850	4.3219	4.1425	3.0850	1.7511		1.7628	3.0297	3.7765	2.5728	3.6562	3.7765	4.3356
H20	2.8844	2.2001	4.3125	3.4983	2.8073	1.0876	3.4496	2.7463	4.9791	4.8764	4.5467	4.3219	3.0850	4.1425	3.8067	3.0850	2.2320	1.7511	1.7628		3.6562	4.3356	3.7765	3.0297	2.5728	3.7765
H21	3.5436	2.1637	4.0985	4.0985	4.7614	2.6573	1.0902	2.6573	5.1275	3.8067	4.3219	5.1275	4.3219	3.8067	5.6513	4.9791	4.9791	2.3759	3.0297	3.6562		1.7511	1.7511	2.3759	3.6562	3.0297
H22	2.8844	2.2001	2.8073	3.4983	4.3125	3.4496	1.0876	2.7463	3.8067	2.2320	3.0850	4.3219	4.1425	3.0850	4.9791	4.5467	4.8764	3.6562	3.7765	4.3356	1.7511		1.7628	3.0297	3.7765	2.5728
H23	2.8844	2.2001	3.4983	2.8073	4.3125	2.7463	1.0876	3.4496	4.3219	3.0850	4.1425	3.8067	3.0850	2.2320	4.9791	4.8764	4.5467	3.0297	2.5728	3.7765	1.7511	1.7628		3.6562	4.3356	3.7765
H24	3.5436	2.1637	4.0985	4.7614	4.0985	2.6573	2.6573	1.0902	5.1275	4.3219	3.8067	5.6513	4.9791	4.9791	5.1275	3.8067	4.3219	2.3759	3.6562	3.0297	2.3759	3.0297	3.6562		1.7511	1.7511
H25	2.8844	2.2001	3.4983	4.3125	2.8073	2.7463	3.4496	1.0876	4.3219	4.1425	3.0850	4.9791	4.5467	4.8764	3.8067	2.2320	3.0850	3.0297	3.7765	2.5728	3.6562	3.7765	4.3356	1.7511		1.7628
H26	2.8844	2.2001	2.8073	4.3125	3.4983	3.4496	2.7463	1.0876	3.8067	3.0850	2.2320	4.9791	4.8764	4.5467	4.3219	3.0850	4.1425	3.6562	4.3356	3.7765	3.0297	2.5728	3.7765	1.7511	1.7628

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.274	C1	C2	C7	112.274
C1	C2	C8	112.274	C1	C3	H9	109.364
C1	C3	H10	112.421	C1	C3	H11	112.421
C1	C4	H12	109.364	C1	C4	H13	112.421
C1	C4	H14	112.421	C1	C5	H15	109.364
C1	C5	H16	112.421	C1	C5	H17	112.421
C2	C1	C3	112.274	C2	C1	C4	112.274
C2	C1	C5	112.274	C2	C6	H18	109.364
C2	C6	H19	112.421	C2	C6	H20	112.421
C2	C7	H21	109.364	C2	C7	H22	112.421
C2	C7	H23	112.421	C2	C8	H24	109.364
C2	C8	H25	112.421	C2	C8	H26	112.421
C3	C1	C4	106.529	C3	C1	C5	106.529
C4	C1	C5	106.528	C6	C2	C7	106.529
C6	C2	C8	106.529	C7	C2	C8	106.528
H9	C3	H10	107.043	H9	C3	H11	107.043
H10	C3	H11	108.271	H12	C4	H13	107.043
H12	C4	H14	107.043	H13	C4	H14	108.271
H15	C5	H16	107.043	H15	C5	H17	107.043
H16	C5	H17	108.271	H18	C6	H19	107.043
H18	C6	H20	107.043	H19	C6	H20	108.271
H21	C7	H22	107.043	H21	C7	H23	107.043
H22	C7	H23	108.271	H24	C8	H25	107.043
H24	C8	H26	107.043	H25	C8	H26	108.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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