CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-314.736179
Energy at 298.15K
HF Energy	-313.439759
Nuclear repulsion energy	434.726093

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3139	3012	0.00
2	A_1g	3069	2945	0.00
3	A_1g	1521	1460	0.00
4	A_1g	1445	1386	0.00
5	A_1g	1310	1257	0.00
6	A_1g	915	878	0.00
7	A_1g	656	629	0.00
8	A_1g	385	369	0.00
9	A_1u	3158	3029	0.00
10	A_1u	1499	1439	0.00
11	A_1u	958	919	0.00
12	A_1u	276	264	0.00
13	A_1u	93i	89i	0.00
14	A_2g	3139	3012	0.00
15	A_2g	1471	1412	0.00
16	A_2g	947	908	0.00
17	A_2g	160	154	0.00
18	A_2u	3134	3007	152.94
19	A_2u	3058	2934	43.64
20	A_2u	1520	1458	19.54
21	A_2u	1425	1367	18.12
22	A_2u	1217	1168	18.42
23	A_2u	819	786	2.11
24	A_2u	485	466	0.01
25	E_g	3157	3029	0.00
25	E_g	3157	3029	0.00
26	E_g	3125	2998	0.00
26	E_g	3125	2998	0.00
27	E_g	3054	2930	0.00
27	E_g	3054	2930	0.00
28	E_g	1520	1458	0.00
28	E_g	1520	1458	0.00
29	E_g	1487	1427	0.00
29	E_g	1487	1427	0.00
30	E_g	1403	1346	0.00
30	E_g	1403	1346	0.00
31	E_g	1294	1242	0.00
31	E_g	1294	1242	0.00
32	E_g	1066	1022	0.00
32	E_g	1066	1022	0.00
33	E_g	945	907	0.00
33	E_g	945	907	0.00
34	E_g	473	453	0.00
34	E_g	473	453	0.00
35	E_g	390	374	0.00
35	E_g	390	374	0.00
36	E_g	247	237	0.00
36	E_g	247	237	0.00
37	E_u	3151	3023	103.81
37	E_u	3151	3023	103.81
38	E_u	3129	3002	1.24
38	E_u	3129	3002	1.24
39	E_u	3058	2934	39.94
39	E_u	3058	2934	39.94
40	E_u	1503	1442	8.06
40	E_u	1503	1442	8.06
41	E_u	1485	1425	0.33
41	E_u	1485	1425	0.33
42	E_u	1409	1352	7.05
42	E_u	1409	1352	7.05
43	E_u	1227	1177	3.55
43	E_u	1227	1177	3.54
44	E_u	1018	977	0.21
44	E_u	1018	977	0.21
45	E_u	956	917	0.83
45	E_u	956	917	0.83
46	E_u	389	373	0.01
46	E_u	389	373	0.01
47	E_u	302	289	0.02
47	E_u	302	289	0.02
48	E_u	264	253	0.01
48	E_u	264	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53857.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 51670.8 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 QCISD/cc-pVDZ

A	B	C
0.07691	0.05469	0.05469

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.438	1.361
C4	-1.246	-0.719	1.361
C5	1.246	-0.719	1.361
C6	0.000	-1.438	-1.361
C7	-1.246	0.719	-1.361
C8	1.246	0.719	-1.361
H9	0.000	1.395	2.466
H10	-0.895	2.008	1.055
H11	0.895	2.008	1.055
H12	-1.208	-0.698	2.466
H13	-1.292	-1.779	1.055
H14	-2.187	-0.229	1.055
H15	1.208	-0.698	2.466
H16	2.187	-0.229	1.055
H17	1.292	-1.779	1.055
H18	0.000	-1.395	-2.466
H19	-0.895	-2.008	-1.055
H20	0.895	-2.008	-1.055
H21	-1.208	0.698	-2.466
H22	-1.292	1.779	-1.055
H23	-2.187	0.229	-1.055
H24	1.208	0.698	-2.466
H25	2.187	0.229	-1.055
H26	1.292	1.779	-1.055

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		1.5834	1.5469	1.5469	1.5469	2.5890	2.5890	2.5890	2.1796	2.2144	2.2144	2.1796	2.2144	2.2144	2.1796	2.2144	2.2144	3.5441	2.8714	2.8714	3.5441	2.8714	2.8714	3.5441	2.8714	2.8714
C2	1.5834		2.5890	2.5890	2.5890	1.5469	1.5469	1.5469	3.5441	2.8714	2.8714	3.5441	2.8714	2.8714	3.5441	2.8714	2.8714	2.1796	2.2144	2.2144	2.1796	2.2144	2.2144	2.1796	2.2144	2.2144
C3	1.5469	2.5890		2.4913	2.4913	3.9603	3.0785	3.0785	1.1062	1.1041	1.1041	2.6915	3.4806	2.7670	2.6915	2.7670	3.4806	4.7620	4.3032	4.3032	4.0811	2.7609	3.4757	4.0811	3.4757	2.7609
C4	1.5469	2.5890	2.4913		2.4913	3.0785	3.0785	3.9603	2.6915	2.7670	3.4806	1.1062	1.1041	1.1041	2.6915	3.4806	2.7670	4.0811	2.7609	3.4757	4.0811	3.4757	2.7609	4.7620	4.3032	4.3032
C5	1.5469	2.5890	2.4913	2.4913		3.0785	3.9603	3.0785	2.6915	3.4806	2.7670	2.6915	2.7670	3.4806	1.1062	1.1041	1.1041	4.0811	3.4757	2.7609	4.7620	4.3032	4.3032	4.0811	2.7609	3.4757
C6	2.5890	1.5469	3.9603	3.0785	3.0785		2.4913	2.4913	4.7620	4.3032	4.3032	4.0811	2.7609	3.4757	4.0811	3.4757	2.7609	1.1062	1.1041	1.1041	2.6915	3.4806	2.7670	2.6915	2.7670	3.4806
C7	2.5890	1.5469	3.0785	3.0785	3.9603	2.4913		2.4913	4.0811	2.7609	3.4757	4.0811	3.4757	2.7609	4.7620	4.3032	4.3032	2.6915	2.7670	3.4806	1.1062	1.1041	1.1041	2.6915	3.4806	2.7670
C8	2.5890	1.5469	3.0785	3.9603	3.0785	2.4913	2.4913		4.0811	3.4757	2.7609	4.7620	4.3032	4.3032	4.0811	2.7609	3.4757	2.6915	3.4806	2.7670	2.6915	2.7670	3.4806	1.1062	1.1041	1.1041
H9	2.1796	3.5441	1.1062	2.6915	2.6915	4.7620	4.0811	4.0811		1.7798	1.7798	2.4167	3.7063	3.0679	2.4167	3.0679	3.7063	5.6671	4.9785	4.9785	5.1260	3.7704	4.3059	5.1260	4.3059	3.7704
H10	2.2144	2.8714	1.1041	2.7670	3.4806	4.3032	2.7609	3.4757	1.7798		1.7896	3.0679	3.8082	2.5838	3.7063	3.8082	4.3734	4.9785	4.5373	4.8775	3.7704	2.1595	3.0475	4.3059	4.1369	3.0475
H11	2.2144	2.8714	1.1041	3.4806	2.7670	4.3032	3.4757	2.7609	1.7798	1.7896		3.7063	4.3734	3.8082	3.0679	2.5838	3.8082	4.9785	4.8775	4.5373	4.3059	3.0475	4.1369	3.7704	3.0475	2.1595
H12	2.1796	3.5441	2.6915	1.1062	2.6915	4.0811	4.0811	4.7620	2.4167	3.0679	3.7063		1.7798	1.7798	2.4167	3.7063	3.0679	5.1260	3.7704	4.3059	5.1260	4.3059	3.7704	5.6671	4.9785	4.9785
H13	2.2144	2.8714	3.4806	1.1041	2.7670	2.7609	3.4757	4.3032	3.7063	3.8082	4.3734	1.7798		1.7896	3.0679	3.8082	2.5838	3.7704	2.1595	3.0475	4.3059	4.1369	3.0475	4.9785	4.5373	4.8775
H14	2.2144	2.8714	2.7670	1.1041	3.4806	3.4757	2.7609	4.3032	3.0679	2.5838	3.8082	1.7798	1.7896		3.7063	4.3734	3.8082	4.3059	3.0475	4.1369	3.7704	3.0475	2.1595	4.9785	4.8775	4.5373
H15	2.1796	3.5441	2.6915	2.6915	1.1062	4.0811	4.7620	4.0811	2.4167	3.7063	3.0679	2.4167	3.0679	3.7063		1.7798	1.7798	5.1260	4.3059	3.7704	5.6671	4.9785	4.9785	5.1260	3.7704	4.3059
H16	2.2144	2.8714	2.7670	3.4806	1.1041	3.4757	4.3032	2.7609	3.0679	3.8082	2.5838	3.7063	3.8082	4.3734	1.7798		1.7896	4.3059	4.1369	3.0475	4.9785	4.5373	4.8775	3.7704	2.1595	3.0475
H17	2.2144	2.8714	3.4806	2.7670	1.1041	2.7609	4.3032	3.4757	3.7063	4.3734	3.8082	3.0679	2.5838	3.8082	1.7798	1.7896		3.7704	3.0475	2.1595	4.9785	4.8775	4.5373	4.3059	3.0475	4.1369
H18	3.5441	2.1796	4.7620	4.0811	4.0811	1.1062	2.6915	2.6915	5.6671	4.9785	4.9785	5.1260	3.7704	4.3059	5.1260	4.3059	3.7704		1.7798	1.7798	2.4167	3.7063	3.0679	2.4167	3.0679	3.7063
H19	2.8714	2.2144	4.3032	2.7609	3.4757	1.1041	2.7670	3.4806	4.9785	4.5373	4.8775	3.7704	2.1595	3.0475	4.3059	4.1369	3.0475	1.7798		1.7896	3.0679	3.8082	2.5838	3.7063	3.8082	4.3734
H20	2.8714	2.2144	4.3032	3.4757	2.7609	1.1041	3.4806	2.7670	4.9785	4.8775	4.5373	4.3059	3.0475	4.1369	3.7704	3.0475	2.1595	1.7798	1.7896		3.7063	4.3734	3.8082	3.0679	2.5838	3.8082
H21	3.5441	2.1796	4.0811	4.0811	4.7620	2.6915	1.1062	2.6915	5.1260	3.7704	4.3059	5.1260	4.3059	3.7704	5.6671	4.9785	4.9785	2.4167	3.0679	3.7063		1.7798	1.7798	2.4167	3.7063	3.0679
H22	2.8714	2.2144	2.7609	3.4757	4.3032	3.4806	1.1041	2.7670	3.7704	2.1595	3.0475	4.3059	4.1369	3.0475	4.9785	4.5373	4.8775	3.7063	3.8082	4.3734	1.7798		1.7896	3.0679	3.8082	2.5838
H23	2.8714	2.2144	3.4757	2.7609	4.3032	2.7670	1.1041	3.4806	4.3059	3.0475	4.1369	3.7704	3.0475	2.1595	4.9785	4.8775	4.5373	3.0679	2.5838	3.8082	1.7798	1.7896		3.7063	4.3734	3.8082
H24	3.5441	2.1796	4.0811	4.7620	4.0811	2.6915	2.6915	1.1062	5.1260	4.3059	3.7704	5.6671	4.9785	4.9785	5.1260	3.7704	4.3059	2.4167	3.7063	3.0679	2.4167	3.0679	3.7063		1.7798	1.7798
H25	2.8714	2.2144	3.4757	4.3032	2.7609	2.7670	3.4806	1.1041	4.3059	4.1369	3.0475	4.9785	4.5373	4.8775	3.7704	2.1595	3.0475	3.0679	3.8082	2.5838	3.7063	3.8082	4.3734	1.7798		1.7896
H26	2.8714	2.2144	2.7609	4.3032	3.4757	3.4806	2.7670	1.1041	3.7704	3.0475	2.1595	4.9785	4.8775	4.5373	4.3059	3.0475	4.1369	3.7063	4.3734	3.8082	3.0679	2.5838	3.8082	1.7798	1.7896

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.590	C1	C2	C7	111.590
C1	C2	C8	111.590	C1	C3	H9	109.357
C1	C3	H10	112.217	C1	C3	H11	112.217
C1	C4	H12	109.357	C1	C4	H13	112.217
C1	C4	H14	112.218	C1	C5	H15	109.357
C1	C5	H16	112.218	C1	C5	H17	112.217
C2	C1	C3	111.590	C2	C1	C4	111.590
C2	C1	C5	111.590	C2	C6	H18	109.357
C2	C6	H19	112.217	C2	C6	H20	112.217
C2	C7	H21	109.357	C2	C7	H22	112.217
C2	C7	H23	112.218	C2	C8	H24	109.357
C2	C8	H25	112.218	C2	C8	H26	112.217
C3	C1	C4	107.272	C3	C1	C5	107.272
C4	C1	C5	107.272	C6	C2	C7	107.272
C6	C2	C8	107.272	C7	C2	C8	107.272
H9	C3	H10	107.269	H9	C3	H11	107.269
H10	C3	H11	108.275	H12	C4	H13	107.269
H12	C4	H14	107.269	H13	C4	H14	108.275
H15	C5	H16	107.269	H15	C5	H17	107.269
H16	C5	H17	108.275	H18	C6	H19	107.269
H18	C6	H20	107.269	H19	C6	H20	108.275
H21	C7	H22	107.269	H21	C7	H23	107.269
H22	C7	H23	108.275	H24	C8	H25	107.269
H24	C8	H26	107.269	H25	C8	H26	108.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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