CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-315.393154
Energy at 298.15K
HF Energy	-314.972687
Nuclear repulsion energy	436.807240

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3131	3131	0.00
2	A_1g	3073	3073	0.00
3	A_1g	1557	1557	0.00
4	A_1g	1472	1472	0.00
5	A_1g	1297	1297	0.00
6	A_1g	898	898	0.00
7	A_1g	651	651	0.00
8	A_1g	390	390	0.00
9	A_1u	3149	3149	0.00
10	A_1u	1538	1538	0.00
11	A_1u	974	974	0.00
12	A_1u	287	287	0.00
13	A_1u	94i	94i	0.00
14	A_2g	3131	3131	0.00
15	A_2g	1505	1505	0.00
16	A_2g	961	961	0.00
17	A_2g	158	158	0.00
18	A_2u	3126	3126	177.05
19	A_2u	3063	3063	55.59
20	A_2u	1558	1558	30.20
21	A_2u	1449	1449	30.62
22	A_2u	1226	1226	24.06
23	A_2u	810	810	2.93
24	A_2u	492	492	0.00
25	E_g	3149	3149	0.00
25	E_g	3149	3149	0.00
26	E_g	3116	3116	0.00
26	E_g	3116	3116	0.00
27	E_g	3057	3057	0.00
27	E_g	3057	3057	0.00
28	E_g	1559	1559	0.00
28	E_g	1559	1559	0.00
29	E_g	1523	1523	0.00
29	E_g	1523	1523	0.00
30	E_g	1423	1423	0.00
30	E_g	1423	1423	0.00
31	E_g	1287	1287	0.00
31	E_g	1287	1287	0.00
32	E_g	1078	1078	0.00
32	E_g	1078	1078	0.00
33	E_g	942	942	0.00
33	E_g	942	942	0.00
34	E_g	473	473	0.00
34	E_g	473	473	0.00
35	E_g	397	397	0.00
35	E_g	397	397	0.00
36	E_g	241	241	0.00
36	E_g	241	241	0.00
37	E_u	3144	3144	128.81
37	E_u	3144	3144	128.84
38	E_u	3119	3119	2.24
38	E_u	3119	3119	2.25
39	E_u	3060	3060	42.75
39	E_u	3060	3060	42.70
40	E_u	1541	1541	15.30
40	E_u	1541	1541	15.30
41	E_u	1519	1519	0.88
41	E_u	1519	1519	0.87
42	E_u	1434	1434	17.36
42	E_u	1434	1434	17.36
43	E_u	1224	1224	4.69
43	E_u	1224	1224	4.68
44	E_u	1030	1030	0.42
44	E_u	1030	1030	0.42
45	E_u	950	950	0.86
45	E_u	950	950	0.86
46	E_u	392	392	0.02
46	E_u	392	392	0.02
47	E_u	310	310	0.01
47	E_u	310	310	0.01
48	E_u	255	255	0.01
48	E_u	255	255	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54126.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 54126.1 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 B2PLYP=FULL/6-311G*

A	B	C
0.07760	0.05505	0.05505

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
C3	0.000	1.433	1.358
C4	-1.241	-0.716	1.358
C5	1.241	-0.716	1.358
C6	0.000	-1.433	-1.358
C7	-1.241	0.716	-1.358
C8	1.241	0.716	-1.358
H9	0.000	1.395	2.450
H10	-0.883	1.998	1.057
H11	0.883	1.998	1.057
H12	-1.208	-0.697	2.450
H13	-1.289	-1.764	1.057
H14	-2.172	-0.234	1.057
H15	1.208	-0.697	2.450
H16	2.172	-0.234	1.057
H17	1.289	-1.764	1.057
H18	0.000	-1.395	-2.450
H19	-0.883	-1.998	-1.057
H20	0.883	-1.998	-1.057
H21	-1.208	0.697	-2.450
H22	-1.289	1.764	-1.057
H23	-2.172	0.234	-1.057
H24	1.208	0.697	-2.450
H25	2.172	0.234	-1.057
H26	1.289	1.764	-1.057

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		1.5827	1.5405	1.5405	1.5405	2.5828	2.5828	2.5828	2.1673	2.2007	2.2007	2.1673	2.2007	2.2007	2.1673	2.2007	2.2007	3.5289	2.8617	2.8617	3.5289	2.8617	2.8617	3.5289	2.8617	2.8617
C2	1.5827		2.5828	2.5828	2.5828	1.5405	1.5405	1.5405	3.5289	2.8617	2.8617	3.5289	2.8617	2.8617	3.5289	2.8617	2.8617	2.1673	2.2007	2.2007	2.1673	2.2007	2.2007	2.1673	2.2007	2.2007
C3	1.5405	2.5828		2.4812	2.4812	3.9475	3.0702	3.0702	1.0931	1.0911	1.0911	2.6812	3.4596	2.7540	2.6812	2.7540	3.4596	4.7428	4.2873	4.2873	4.0621	2.7573	3.4622	4.0621	3.4622	2.7573
C4	1.5405	2.5828	2.4812		2.4812	3.0702	3.0702	3.9475	2.6812	2.7540	3.4596	1.0931	1.0911	1.0911	2.6812	3.4596	2.7540	4.0621	2.7573	3.4622	4.0621	3.4622	2.7573	4.7428	4.2873	4.2873
C5	1.5405	2.5828	2.4812	2.4812		3.0702	3.9475	3.0702	2.6812	3.4596	2.7540	2.6812	2.7540	3.4596	1.0931	1.0911	1.0911	4.0621	3.4622	2.7573	4.7428	4.2873	4.2873	4.0621	2.7573	3.4622
C6	2.5828	1.5405	3.9475	3.0702	3.0702		2.4812	2.4812	4.7428	4.2873	4.2873	4.0621	2.7573	3.4622	4.0621	3.4622	2.7573	1.0931	1.0911	1.0911	2.6812	3.4596	2.7540	2.6812	2.7540	3.4596
C7	2.5828	1.5405	3.0702	3.0702	3.9475	2.4812		2.4812	4.0621	2.7573	3.4622	4.0621	3.4622	2.7573	4.7428	4.2873	4.2873	2.6812	2.7540	3.4596	1.0931	1.0911	1.0911	2.6812	3.4596	2.7540
C8	2.5828	1.5405	3.0702	3.9475	3.0702	2.4812	2.4812		4.0621	3.4622	2.7573	4.7428	4.2873	4.2873	4.0621	2.7573	3.4622	2.6812	3.4596	2.7540	2.6812	2.7540	3.4596	1.0931	1.0911	1.0911
H9	2.1673	3.5289	1.0931	2.6812	2.6812	4.7428	4.0621	4.0621		1.7564	1.7564	2.4157	3.6849	3.0513	2.4157	3.0513	3.6849	5.6388	4.9591	4.9591	5.0951	3.7549	4.2857	5.0951	4.2857	3.7549
H10	2.2007	2.8617	1.0911	2.7540	3.4596	4.2873	2.7573	3.4622	1.7564		1.7669	3.0513	3.7837	2.5771	3.6849	3.7837	4.3440	4.9591	4.5208	4.8539	3.7549	2.1656	3.0403	4.2857	4.1132	3.0403
H11	2.2007	2.8617	1.0911	3.4596	2.7540	4.2873	3.4622	2.7573	1.7564	1.7669		3.6849	4.3440	3.7837	3.0513	2.5771	3.7837	4.9591	4.8539	4.5208	4.2857	3.0403	4.1132	3.7549	3.0403	2.1656
H12	2.1673	3.5289	2.6812	1.0931	2.6812	4.0621	4.0621	4.7428	2.4157	3.0513	3.6849		1.7564	1.7564	2.4157	3.6849	3.0513	5.0951	3.7549	4.2857	5.0951	4.2857	3.7549	5.6388	4.9591	4.9591
H13	2.2007	2.8617	3.4596	1.0911	2.7540	2.7573	3.4622	4.2873	3.6849	3.7837	4.3440	1.7564		1.7669	3.0513	3.7837	2.5771	3.7549	2.1656	3.0403	4.2857	4.1132	3.0403	4.9591	4.5208	4.8538
H14	2.2007	2.8617	2.7540	1.0911	3.4596	3.4622	2.7573	4.2873	3.0513	2.5771	3.7837	1.7564	1.7669		3.6849	4.3440	3.7837	4.2857	3.0403	4.1132	3.7549	3.0403	2.1656	4.9591	4.8538	4.5208
H15	2.1673	3.5289	2.6812	2.6812	1.0931	4.0621	4.7428	4.0621	2.4157	3.6849	3.0513	2.4157	3.0513	3.6849		1.7564	1.7564	5.0951	4.2857	3.7549	5.6388	4.9591	4.9591	5.0951	3.7549	4.2857
H16	2.2007	2.8617	2.7540	3.4596	1.0911	3.4622	4.2873	2.7573	3.0513	3.7837	2.5771	3.6849	3.7837	4.3440	1.7564		1.7669	4.2857	4.1132	3.0403	4.9591	4.5208	4.8538	3.7549	2.1656	3.0403
H17	2.2007	2.8617	3.4596	2.7540	1.0911	2.7573	4.2873	3.4622	3.6849	4.3440	3.7837	3.0513	2.5771	3.7837	1.7564	1.7669		3.7549	3.0403	2.1656	4.9591	4.8538	4.5208	4.2857	3.0403	4.1132
H18	3.5289	2.1673	4.7428	4.0621	4.0621	1.0931	2.6812	2.6812	5.6388	4.9591	4.9591	5.0951	3.7549	4.2857	5.0951	4.2857	3.7549		1.7564	1.7564	2.4157	3.6849	3.0513	2.4157	3.0513	3.6849
H19	2.8617	2.2007	4.2873	2.7573	3.4622	1.0911	2.7540	3.4596	4.9591	4.5208	4.8539	3.7549	2.1656	3.0403	4.2857	4.1132	3.0403	1.7564		1.7669	3.0513	3.7837	2.5771	3.6849	3.7837	4.3440
H20	2.8617	2.2007	4.2873	3.4622	2.7573	1.0911	3.4596	2.7540	4.9591	4.8539	4.5208	4.2857	3.0403	4.1132	3.7549	3.0403	2.1656	1.7564	1.7669		3.6849	4.3440	3.7837	3.0513	2.5771	3.7837
H21	3.5289	2.1673	4.0621	4.0621	4.7428	2.6812	1.0931	2.6812	5.0951	3.7549	4.2857	5.0951	4.2857	3.7549	5.6388	4.9591	4.9591	2.4157	3.0513	3.6849		1.7564	1.7564	2.4157	3.6849	3.0513
H22	2.8617	2.2007	2.7573	3.4622	4.2873	3.4596	1.0911	2.7540	3.7549	2.1656	3.0403	4.2857	4.1132	3.0403	4.9591	4.5208	4.8538	3.6849	3.7837	4.3440	1.7564		1.7669	3.0513	3.7837	2.5771
H23	2.8617	2.2007	3.4622	2.7573	4.2873	2.7540	1.0911	3.4596	4.2857	3.0403	4.1132	3.7549	3.0403	2.1656	4.9591	4.8538	4.5208	3.0513	2.5771	3.7837	1.7564	1.7669		3.6849	4.3440	3.7837
H24	3.5289	2.1673	4.0621	4.7428	4.0621	2.6812	2.6812	1.0931	5.0951	4.2857	3.7549	5.6388	4.9591	4.9591	5.0951	3.7549	4.2857	2.4157	3.6849	3.0513	2.4157	3.0513	3.6849		1.7564	1.7564
H25	2.8617	2.2007	3.4622	4.2873	2.7573	2.7540	3.4596	1.0911	4.2857	4.1132	3.0403	4.9591	4.5208	4.8538	3.7549	2.1656	3.0403	3.0513	3.7837	2.5771	3.6849	3.7837	4.3440	1.7564		1.7669
H26	2.8617	2.2007	2.7573	4.2873	3.4622	3.4596	2.7540	1.0911	3.7549	3.0403	2.1656	4.9591	4.8538	4.5208	4.2857	3.0403	4.1132	3.6849	4.3440	3.7837	3.0513	2.5771	3.7837	1.7564	1.7669

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.574	C1	C2	C7	111.574
C1	C2	C8	111.574	C1	C3	H9	109.591
C1	C3	H10	112.372	C1	C3	H11	112.372
C1	C4	H12	109.591	C1	C4	H13	112.372
C1	C4	H14	112.372	C1	C5	H15	109.591
C1	C5	H16	112.372	C1	C5	H17	112.372
C2	C1	C3	111.574	C2	C1	C4	111.574
C2	C1	C5	111.574	C2	C6	H18	109.591
C2	C6	H19	112.372	C2	C6	H20	112.372
C2	C7	H21	109.591	C2	C7	H22	112.372
C2	C7	H23	112.372	C2	C8	H24	109.591
C2	C8	H25	112.372	C2	C8	H26	112.372
C3	C1	C4	107.289	C3	C1	C5	107.289
C4	C1	C5	107.289	C6	C2	C7	107.289
C6	C2	C8	107.289	C7	C2	C8	107.289
H9	C3	H10	107.050	H9	C3	H11	107.050
H10	C3	H11	108.133	H12	C4	H13	107.050
H12	C4	H14	107.050	H13	C4	H14	108.133
H15	C5	H16	107.050	H15	C5	H17	107.050
H16	C5	H17	108.133	H18	C6	H19	107.050
H18	C6	H20	107.050	H19	C6	H20	108.133
H21	C7	H22	107.050	H21	C7	H23	107.050
H22	C7	H23	108.133	H24	C8	H25	107.050
H24	C8	H26	107.050	H25	C8	H26	108.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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