CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-312.578407
Energy at 298.15K
HF Energy	-311.699278
Nuclear repulsion energy	432.866864

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 MP4=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3096	3030
2	A_1g	3033	2969
3	A_1g	1593	1559
4	A_1g	1494	1463
5	A_1g	1315	1287
6	A_1g	888	869
7	A_1g	627	614
8	A_1g	386	377
9	A_1u	3115	3049
10	A_1u	1581	1548
11	A_1u	1004	983
12	A_1u	295	289
13	A_1u	69i	67i
14	A_2g	3096	3030
15	A_2g	1552	1519
16	A_2g	990	969
17	A_2g	201	197
18	A_2u	3089	3024
19	A_2u	3023	2959
20	A_2u	1596	1563
21	A_2u	1471	1440
22	A_2u	1247	1221
23	A_2u	773	756
24	A_2u	485	475
25	E_g	3115	3049
25	E_g	3115	3049
26	E_g	3080	3015
26	E_g	3080	3015
27	E_g	3020	2956
27	E_g	3020	2956
28	E_g	1596	1563
28	E_g	1596	1563
29	E_g	1569	1535
29	E_g	1568	1535
30	E_g	1450	1419
30	E_g	1450	1419
31	E_g	1285	1258
31	E_g	1285	1257
32	E_g	1102	1079
32	E_g	1102	1079
33	E_g	935	915
33	E_g	935	915
34	E_g	474	464
34	E_g	474	464
35	E_g	396	387
35	E_g	395	387
36	E_g	251	245
36	E_g	249	244
37	E_u	3109	3043
37	E_u	3109	3043
38	E_u	3084	3019
38	E_u	3084	3019
39	E_u	3023	2959
39	E_u	3023	2959
40	E_u	1581	1548
40	E_u	1581	1548
41	E_u	1565	1532
41	E_u	1565	1531
42	E_u	1461	1430
42	E_u	1461	1430
43	E_u	1228	1202
43	E_u	1228	1202
44	E_u	1054	1032
44	E_u	1054	1032
45	E_u	934	914
45	E_u	934	914
46	E_u	394	385
46	E_u	393	384
47	E_u	307	300
47	E_u	306	299
48	E_u	266	260
48	E_u	265	259

Unscaled Zero Point Vibrational Energy (zpe) 54212.9 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 53063.5 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 MP4=FULL/3-21G

A	B	C
0.07583	0.05417	0.05417

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
C2	0.000	0.000	-0.794
C3	0.000	1.453	1.368
C4	-1.258	-0.727	1.368
C5	1.258	-0.727	1.368
C6	0.000	-1.453	-1.368
C7	-1.258	0.727	-1.368
C8	1.258	0.727	-1.368
H9	0.000	1.400	2.468
H10	-0.894	2.008	1.053
H11	0.894	2.008	1.053
H12	-1.213	-0.700	2.468
H13	-1.292	-1.779	1.053
H14	-2.186	-0.229	1.053
H15	1.213	-0.700	2.468
H16	2.186	-0.229	1.053
H17	1.292	-1.779	1.053
H18	0.000	-1.400	-2.468
H19	-0.894	-2.008	-1.053
H20	0.894	-2.008	-1.053
H21	-1.213	0.700	-2.468
H22	-1.292	1.779	-1.053
H23	-2.186	0.229	-1.053
H24	1.213	0.700	-2.468
H25	2.186	0.229	-1.053
H26	1.292	1.779	-1.053

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		1.5876	1.5623	1.5623	1.5623	2.6045	2.6045	2.6045	2.1825	2.2134	2.2134	2.1825	2.2134	2.2134	2.1825	2.2134	2.2134	3.5495	2.8709	2.8709	3.5495	2.8709	2.8709	3.5495	2.8709	2.8709
C2	1.5876		2.6045	2.6045	2.6045	1.5623	1.5623	1.5623	3.5495	2.8709	2.8709	3.5495	2.8709	2.8709	3.5495	2.8709	2.8709	2.1825	2.2134	2.2134	2.1825	2.2134	2.2134	2.1825	2.2134	2.2134
C3	1.5623	2.6045		2.5167	2.5167	3.9909	3.0974	3.0974	1.1014	1.0988	1.0988	2.7051	3.4945	2.7766	2.7051	2.7766	3.4945	4.7805	4.3171	4.3171	4.0925	2.7628	3.4836	4.0925	3.4836	2.7628
C4	1.5623	2.6045	2.5167		2.5167	3.0974	3.0974	3.9909	2.7051	2.7766	3.4945	1.1014	1.0988	1.0988	2.7051	3.4945	2.7766	4.0925	2.7628	3.4836	4.0925	3.4836	2.7628	4.7805	4.3171	4.3171
C5	1.5623	2.6045	2.5167	2.5167		3.0974	3.9909	3.0974	2.7051	3.4945	2.7766	2.7051	2.7766	3.4945	1.1014	1.0988	1.0988	4.0925	3.4836	2.7628	4.7805	4.3171	4.3171	4.0925	2.7628	3.4836
C6	2.6045	1.5623	3.9909	3.0974	3.0974		2.5167	2.5167	4.7805	4.3171	4.3171	4.0925	2.7628	3.4836	4.0925	3.4836	2.7628	1.1014	1.0988	1.0988	2.7051	3.4945	2.7766	2.7051	2.7766	3.4945
C7	2.6045	1.5623	3.0974	3.0974	3.9909	2.5167		2.5167	4.0925	2.7628	3.4836	4.0925	3.4836	2.7628	4.7805	4.3171	4.3171	2.7051	2.7766	3.4945	1.1014	1.0988	1.0988	2.7051	3.4945	2.7766
C8	2.6045	1.5623	3.0974	3.9909	3.0974	2.5167	2.5167		4.0925	3.4836	2.7628	4.7805	4.3171	4.3171	4.0925	2.7628	3.4836	2.7051	3.4945	2.7766	2.7051	2.7766	3.4945	1.1014	1.0988	1.0988
H9	2.1825	3.5495	1.1014	2.7051	2.7051	4.7805	4.0925	4.0925		1.7810	1.7810	2.4255	3.7118	3.0721	2.4255	3.0721	3.7118	5.6749	4.9811	4.9811	5.1304	3.7691	4.3064	5.1304	4.3064	3.7691
H10	2.2134	2.8709	1.0988	2.7766	3.4945	4.3171	2.7628	3.4836	1.7810		1.7890	3.0721	3.8075	2.5835	3.7118	3.8075	4.3725	4.9811	4.5345	4.8746	3.7691	2.1548	3.0439	4.3064	4.1337	3.0439
H11	2.2134	2.8709	1.0988	3.4945	2.7766	4.3171	3.4836	2.7628	1.7810	1.7890		3.7118	4.3725	3.8075	3.0721	2.5835	3.8075	4.9811	4.8746	4.5345	4.3064	3.0439	4.1337	3.7691	3.0439	2.1548
H12	2.1825	3.5495	2.7051	1.1014	2.7051	4.0925	4.0925	4.7805	2.4255	3.0721	3.7118		1.7810	1.7810	2.4255	3.7118	3.0721	5.1304	3.7691	4.3064	5.1304	4.3064	3.7691	5.6749	4.9811	4.9811
H13	2.2134	2.8709	3.4945	1.0988	2.7766	2.7628	3.4836	4.3171	3.7118	3.8075	4.3725	1.7810		1.7890	3.0721	3.8075	2.5835	3.7691	2.1548	3.0439	4.3064	4.1337	3.0439	4.9811	4.5345	4.8746
H14	2.2134	2.8709	2.7766	1.0988	3.4945	3.4836	2.7628	4.3171	3.0721	2.5835	3.8075	1.7810	1.7890		3.7118	4.3725	3.8075	4.3064	3.0439	4.1337	3.7691	3.0439	2.1548	4.9811	4.8746	4.5345
H15	2.1825	3.5495	2.7051	2.7051	1.1014	4.0925	4.7805	4.0925	2.4255	3.7118	3.0721	2.4255	3.0721	3.7118		1.7810	1.7810	5.1304	4.3064	3.7691	5.6749	4.9811	4.9811	5.1304	3.7691	4.3064
H16	2.2134	2.8709	2.7766	3.4945	1.0988	3.4836	4.3171	2.7628	3.0721	3.8075	2.5835	3.7118	3.8075	4.3725	1.7810		1.7890	4.3064	4.1337	3.0439	4.9811	4.5345	4.8746	3.7691	2.1548	3.0439
H17	2.2134	2.8709	3.4945	2.7766	1.0988	2.7628	4.3171	3.4836	3.7118	4.3725	3.8075	3.0721	2.5835	3.8075	1.7810	1.7890		3.7691	3.0439	2.1548	4.9811	4.8746	4.5345	4.3064	3.0439	4.1337
H18	3.5495	2.1825	4.7805	4.0925	4.0925	1.1014	2.7051	2.7051	5.6749	4.9811	4.9811	5.1304	3.7691	4.3064	5.1304	4.3064	3.7691		1.7810	1.7810	2.4255	3.7118	3.0721	2.4255	3.0721	3.7118
H19	2.8709	2.2134	4.3171	2.7628	3.4836	1.0988	2.7766	3.4945	4.9811	4.5345	4.8746	3.7691	2.1548	3.0439	4.3064	4.1337	3.0439	1.7810		1.7890	3.0721	3.8075	2.5835	3.7118	3.8075	4.3725
H20	2.8709	2.2134	4.3171	3.4836	2.7628	1.0988	3.4945	2.7766	4.9811	4.8746	4.5345	4.3064	3.0439	4.1337	3.7691	3.0439	2.1548	1.7810	1.7890		3.7118	4.3725	3.8075	3.0721	2.5835	3.8075
H21	3.5495	2.1825	4.0925	4.0925	4.7805	2.7051	1.1014	2.7051	5.1304	3.7691	4.3064	5.1304	4.3064	3.7691	5.6749	4.9811	4.9811	2.4255	3.0721	3.7118		1.7810	1.7810	2.4255	3.7118	3.0721
H22	2.8709	2.2134	2.7628	3.4836	4.3171	3.4945	1.0988	2.7766	3.7691	2.1548	3.0439	4.3064	4.1337	3.0439	4.9811	4.5345	4.8746	3.7118	3.8075	4.3725	1.7810		1.7890	3.0721	3.8075	2.5835
H23	2.8709	2.2134	3.4836	2.7628	4.3171	2.7766	1.0988	3.4945	4.3064	3.0439	4.1337	3.7691	3.0439	2.1548	4.9811	4.8746	4.5345	3.0721	2.5835	3.8075	1.7810	1.7890		3.7118	4.3725	3.8075
H24	3.5495	2.1825	4.0925	4.7805	4.0925	2.7051	2.7051	1.1014	5.1304	4.3064	3.7691	5.6749	4.9811	4.9811	5.1304	3.7691	4.3064	2.4255	3.7118	3.0721	2.4255	3.0721	3.7118		1.7810	1.7810
H25	2.8709	2.2134	3.4836	4.3171	2.7628	2.7766	3.4945	1.0988	4.3064	4.1337	3.0439	4.9811	4.5345	4.8746	3.7691	2.1548	3.0439	3.0721	3.8075	2.5835	3.7118	3.8075	4.3725	1.7810		1.7890
H26	2.8709	2.2134	2.7628	4.3171	3.4836	3.4945	2.7766	1.0988	3.7691	3.0439	2.1548	4.9811	4.8746	4.5345	4.3064	3.0439	4.1337	3.7118	4.3725	3.8075	3.0721	2.5835	3.8075	1.7810	1.7890

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.552	C1	C2	C7	111.552
C1	C2	C8	111.552	C1	C3	H9	108.810
C1	C3	H10	111.375	C1	C3	H11	111.375
C1	C4	H12	108.810	C1	C4	H13	111.375
C1	C4	H14	111.375	C1	C5	H15	108.810
C1	C5	H16	111.375	C1	C5	H17	111.375
C2	C1	C3	111.552	C2	C1	C4	111.552
C2	C1	C5	111.552	C2	C6	H18	108.810
C2	C6	H19	111.375	C2	C6	H20	111.375
C2	C7	H21	108.810	C2	C7	H22	111.375
C2	C7	H23	111.375	C2	C8	H24	108.810
C2	C8	H25	111.375	C2	C8	H26	111.375
C3	C1	C4	107.313	C3	C1	C5	107.313
C4	C1	C5	107.313	C6	C2	C7	107.313
C6	C2	C8	107.313	C7	C2	C8	107.313
H9	C3	H10	108.088	H9	C3	H11	108.088
H10	C3	H11	108.994	H12	C4	H13	108.088
H12	C4	H14	108.088	H13	C4	H14	108.994
H15	C5	H16	108.088	H15	C5	H17	108.088
H16	C5	H17	108.994	H18	C6	H19	108.088
H18	C6	H20	108.088	H19	C6	H20	108.994
H21	C7	H22	108.088	H21	C7	H23	108.088
H22	C7	H23	108.994	H24	C8	H25	108.088
H24	C8	H26	108.088	H25	C8	H26	108.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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