CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-311.638361
Energy at 298.15K
HF Energy	-311.638361
Nuclear repulsion energy	433.526173

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3536	3123	0.00
2	A_1g	3369	2975	0.00
3	A_1g	1713	1513	0.00
4	A_1g	1611	1423	0.00
5	A_1g	1457	1287	0.00
6	A_1g	997	881	0.00
7	A_1g	694	613	0.00
8	A_1g	391	345	0.00
9	A_1u	3549	3134	0.00
10	A_1u	1713	1513	0.00
11	A_1u	1058	934	0.00
12	A_1u	277	245	0.00
13	A_1u	78i	69i	0.00
14	A_2g	3544	3130	0.00
15	A_2g	1688	1491	0.00
16	A_2g	1049	927	0.00
17	A_2g	162	143	0.00
18	A_2u	3535	3122	10.91
19	A_2u	3364	2971	2.87
20	A_2u	1709	1509	15.43
21	A_2u	1592	1406	7.39
22	A_2u	1332	1176	56.72
23	A_2u	885	782	2.92
24	A_2u	491	434	0.30
25	E_g	3551	3136	0.00
25	E_g	3551	3136	0.00
26	E_g	3532	3119	0.00
26	E_g	3532	3119	0.00
27	E_g	3364	2971	0.00
27	E_g	3364	2971	0.00
28	E_g	1722	1521	0.00
28	E_g	1722	1521	0.00
29	E_g	1695	1496	0.00
29	E_g	1695	1496	0.00
30	E_g	1576	1392	0.00
30	E_g	1576	1392	0.00
31	E_g	1418	1253	0.00
31	E_g	1418	1253	0.00
32	E_g	1160	1024	0.00
32	E_g	1160	1024	0.00
33	E_g	1028	908	0.00
33	E_g	1028	908	0.00
34	E_g	493	435	0.00
34	E_g	493	435	0.00
35	E_g	387	342	0.00
35	E_g	387	342	0.00
36	E_g	225	198	0.00
36	E_g	225	198	0.00
37	E_u	3548	3134	5.15
37	E_u	3548	3134	5.15
38	E_u	3533	3120	0.30
38	E_u	3533	3120	0.31
39	E_u	3367	2973	5.07
39	E_u	3367	2973	5.06
40	E_u	1708	1508	5.05
40	E_u	1708	1508	5.05
41	E_u	1693	1495	1.23
41	E_u	1693	1495	1.23
42	E_u	1581	1396	2.82
42	E_u	1581	1396	2.82
43	E_u	1349	1192	14.46
43	E_u	1349	1192	14.46
44	E_u	1118	988	0.10
44	E_u	1118	988	0.10
45	E_u	1041	919	4.59
45	E_u	1041	919	4.58
46	E_u	393	347	0.38
46	E_u	393	347	0.38
47	E_u	309	273	0.00
47	E_u	309	273	0.00
48	E_u	224	198	0.02
48	E_u	224	198	0.02

Unscaled Zero Point Vibrational Energy (zpe) 59834.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 52839.8 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 HSEh1PBE/STO-3G

A	B	C
0.07596	0.05435	0.05435

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
C2	0.000	0.000	-0.798
C3	0.000	1.451	1.365
C4	-1.257	-0.726	1.365
C5	1.257	-0.726	1.365
C6	0.000	-1.451	-1.365
C7	-1.257	0.726	-1.365
C8	1.257	0.726	-1.365
H9	0.000	1.413	2.461
H10	-0.890	2.005	1.046
H11	0.890	2.005	1.046
H12	-1.224	-0.707	2.461
H13	-1.292	-1.774	1.046
H14	-2.182	-0.232	1.046
H15	1.224	-0.707	2.461
H16	2.182	-0.232	1.046
H17	1.292	-1.774	1.046
H18	0.000	-1.413	-2.461
H19	-0.890	-2.005	-1.046
H20	0.890	-2.005	-1.046
H21	-1.224	0.707	-2.461
H22	-1.292	1.774	-1.046
H23	-2.182	0.232	-1.046
H24	1.224	0.707	-2.461
H25	2.182	0.232	-1.046
H26	1.292	1.774	-1.046

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		1.5951	1.5580	1.5580	1.5580	2.6041	2.6041	2.6041	2.1831	2.2082	2.2082	2.1831	2.2082	2.2082	2.1831	2.2082	2.2082	3.5523	2.8660	2.8660	3.5523	2.8660	2.8660	3.5523	2.8660	2.8660
C2	1.5951		2.6041	2.6041	2.6041	1.5580	1.5580	1.5580	3.5523	2.8660	2.8660	3.5523	2.8660	2.8660	3.5523	2.8660	2.8660	2.1831	2.2082	2.2082	2.1831	2.2082	2.2082	2.1831	2.2082	2.2082
C3	1.5580	2.6041		2.5135	2.5135	3.9840	3.0911	3.0911	1.0975	1.0962	1.0962	2.7124	3.4886	2.7738	2.7124	2.7738	3.4886	4.7795	4.3073	4.3073	4.0855	2.7539	3.4728	4.0855	3.4728	2.7539
C4	1.5580	2.6041	2.5135		2.5135	3.0911	3.0911	3.9840	2.7124	2.7738	3.4886	1.0975	1.0962	1.0962	2.7124	3.4886	2.7738	4.0855	2.7539	3.4728	4.0855	3.4728	2.7539	4.7795	4.3073	4.3073
C5	1.5580	2.6041	2.5135	2.5135		3.0911	3.9840	3.0911	2.7124	3.4886	2.7738	2.7124	2.7738	3.4886	1.0975	1.0962	1.0962	4.0855	3.4728	2.7539	4.7795	4.3073	4.3073	4.0855	2.7539	3.4728
C6	2.6041	1.5580	3.9840	3.0911	3.0911		2.5135	2.5135	4.7795	4.3073	4.3073	4.0855	2.7539	3.4728	4.0855	3.4728	2.7539	1.0975	1.0962	1.0962	2.7124	3.4886	2.7738	2.7124	2.7738	3.4886
C7	2.6041	1.5580	3.0911	3.0911	3.9840	2.5135		2.5135	4.0855	2.7539	3.4728	4.0855	3.4728	2.7539	4.7795	4.3073	4.3073	2.7124	2.7738	3.4886	1.0975	1.0962	1.0962	2.7124	3.4886	2.7738
C8	2.6041	1.5580	3.0911	3.9840	3.0911	2.5135	2.5135		4.0855	3.4728	2.7539	4.7795	4.3073	4.3073	4.0855	2.7539	3.4728	2.7124	3.4886	2.7738	2.7124	2.7738	3.4886	1.0975	1.0962	1.0962
H9	2.1831	3.5523	1.0975	2.7124	2.7124	4.7795	4.0855	4.0855		1.7739	1.7739	2.4478	3.7187	3.0773	2.4478	3.0773	3.7187	5.6767	4.9783	4.9783	5.1218	3.7552	4.2966	5.1218	4.2966	3.7552
H10	2.2082	2.8660	1.0962	2.7738	3.4886	4.3073	2.7539	3.4728	1.7739		1.7809	3.0773	3.8005	2.5830	3.7187	3.8005	4.3639	4.9783	4.5237	4.8616	3.7552	2.1429	3.0318	4.2966	4.1187	3.0318
H11	2.2082	2.8660	1.0962	3.4886	2.7738	4.3073	3.4728	2.7539	1.7739	1.7809		3.7187	4.3639	3.8005	3.0773	2.5830	3.8005	4.9783	4.8616	4.5237	4.2966	3.0318	4.1187	3.7552	3.0318	2.1429
H12	2.1831	3.5523	2.7124	1.0975	2.7124	4.0855	4.0855	4.7795	2.4478	3.0773	3.7187		1.7739	1.7739	2.4478	3.7187	3.0773	5.1218	3.7552	4.2966	5.1218	4.2966	3.7552	5.6767	4.9783	4.9783
H13	2.2082	2.8660	3.4886	1.0962	2.7738	2.7539	3.4728	4.3073	3.7187	3.8005	4.3639	1.7739		1.7809	3.0773	3.8005	2.5830	3.7552	2.1429	3.0318	4.2966	4.1187	3.0318	4.9783	4.5237	4.8616
H14	2.2082	2.8660	2.7738	1.0962	3.4886	3.4728	2.7539	4.3073	3.0773	2.5830	3.8005	1.7739	1.7809		3.7187	4.3639	3.8005	4.2966	3.0318	4.1187	3.7552	3.0318	2.1429	4.9783	4.8616	4.5237
H15	2.1831	3.5523	2.7124	2.7124	1.0975	4.0855	4.7795	4.0855	2.4478	3.7187	3.0773	2.4478	3.0773	3.7187		1.7739	1.7739	5.1218	4.2966	3.7552	5.6767	4.9783	4.9783	5.1218	3.7552	4.2966
H16	2.2082	2.8660	2.7738	3.4886	1.0962	3.4728	4.3073	2.7539	3.0773	3.8005	2.5830	3.7187	3.8005	4.3639	1.7739		1.7809	4.2966	4.1187	3.0318	4.9783	4.5237	4.8616	3.7552	2.1429	3.0318
H17	2.2082	2.8660	3.4886	2.7738	1.0962	2.7539	4.3073	3.4728	3.7187	4.3639	3.8005	3.0773	2.5830	3.8005	1.7739	1.7809		3.7552	3.0318	2.1429	4.9783	4.8616	4.5237	4.2966	3.0318	4.1187
H18	3.5523	2.1831	4.7795	4.0855	4.0855	1.0975	2.7124	2.7124	5.6767	4.9783	4.9783	5.1218	3.7552	4.2966	5.1218	4.2966	3.7552		1.7739	1.7739	2.4478	3.7187	3.0773	2.4478	3.0773	3.7187
H19	2.8660	2.2082	4.3073	2.7539	3.4728	1.0962	2.7738	3.4886	4.9783	4.5237	4.8616	3.7552	2.1429	3.0318	4.2966	4.1187	3.0318	1.7739		1.7809	3.0773	3.8005	2.5830	3.7187	3.8005	4.3639
H20	2.8660	2.2082	4.3073	3.4728	2.7539	1.0962	3.4886	2.7738	4.9783	4.8616	4.5237	4.2966	3.0318	4.1187	3.7552	3.0318	2.1429	1.7739	1.7809		3.7187	4.3639	3.8005	3.0773	2.5830	3.8005
H21	3.5523	2.1831	4.0855	4.0855	4.7795	2.7124	1.0975	2.7124	5.1218	3.7552	4.2966	5.1218	4.2966	3.7552	5.6767	4.9783	4.9783	2.4478	3.0773	3.7187		1.7739	1.7739	2.4478	3.7187	3.0773
H22	2.8660	2.2082	2.7539	3.4728	4.3073	3.4886	1.0962	2.7738	3.7552	2.1429	3.0318	4.2966	4.1187	3.0318	4.9783	4.5237	4.8616	3.7187	3.8005	4.3639	1.7739		1.7809	3.0773	3.8005	2.5830
H23	2.8660	2.2082	3.4728	2.7539	4.3073	2.7738	1.0962	3.4886	4.2966	3.0318	4.1187	3.7552	3.0318	2.1429	4.9783	4.8616	4.5237	3.0773	2.5830	3.8005	1.7739	1.7809		3.7187	4.3639	3.8005
H24	3.5523	2.1831	4.0855	4.7795	4.0855	2.7124	2.7124	1.0975	5.1218	4.2966	3.7552	5.6767	4.9783	4.9783	5.1218	3.7552	4.2966	2.4478	3.7187	3.0773	2.4478	3.0773	3.7187		1.7739	1.7739
H25	2.8660	2.2082	3.4728	4.3073	2.7539	2.7738	3.4886	1.0962	4.2966	4.1187	3.0318	4.9783	4.5237	4.8616	3.7552	2.1429	3.0318	3.0773	3.8005	2.5830	3.7187	3.8005	4.3639	1.7739		1.7809
H26	2.8660	2.2082	2.7539	4.3073	3.4728	3.4886	2.7738	1.0962	3.7552	3.0318	2.1429	4.9783	4.8616	4.5237	4.2966	3.0318	4.1187	3.7187	4.3639	3.8005	3.0773	2.5830	3.8005	1.7739	1.7809

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.345	C1	C2	C7	111.345
C1	C2	C8	111.345	C1	C3	H9	109.364
C1	C3	H10	111.419	C1	C3	H11	111.419
C1	C4	H12	109.364	C1	C4	H13	111.419
C1	C4	H14	111.419	C1	C5	H15	109.364
C1	C5	H16	111.419	C1	C5	H17	111.419
C2	C1	C3	111.345	C2	C1	C4	111.345
C2	C1	C5	111.345	C2	C6	H18	109.364
C2	C6	H19	111.419	C2	C6	H20	111.419
C2	C7	H21	109.364	C2	C7	H22	111.419
C2	C7	H23	111.419	C2	C8	H24	109.364
C2	C8	H25	111.419	C2	C8	H26	111.419
C3	C1	C4	107.534	C3	C1	C5	107.534
C4	C1	C5	107.534	C6	C2	C7	107.534
C6	C2	C8	107.534	C7	C2	C8	107.534
H9	C3	H10	107.933	H9	C3	H11	107.933
H10	C3	H11	108.648	H12	C4	H13	107.933
H12	C4	H14	107.933	H13	C4	H14	108.648
H15	C5	H16	107.933	H15	C5	H17	107.933
H16	C5	H17	108.648	H18	C6	H19	107.933
H18	C6	H20	107.933	H19	C6	H20	108.648
H21	C7	H22	107.933	H21	C7	H23	107.933
H22	C7	H23	108.648	H24	C8	H25	107.933
H24	C8	H26	107.933	H25	C8	H26	108.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	C	-0.233
4	C	-0.233
5	C	-0.233
6	C	-0.233
7	C	-0.233
8	C	-0.233
9	H	0.073
10	H	0.074
11	H	0.074
12	H	0.073
13	H	0.074
14	H	0.074
15	H	0.073
16	H	0.074
17	H	0.074
18	H	0.073
19	H	0.074
20	H	0.074
21	H	0.073
22	H	0.074
23	H	0.074
24	H	0.073
25	H	0.074
26	H	0.074

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.190	0.000	0.000
y	0.000	-51.190	0.000
z	0.000	0.000	-50.752

Traceless
	x	y	z
x	-0.219	0.000	0.000
y	0.000	-0.219	0.000
z	0.000	0.000	0.438

Polar
3z²-r²	0.875
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.226	0.000	0.000
y	0.000	6.226	0.000
z	0.000	0.000	6.806

<r²> (average value of r²) Å²

<r²>	301.611
(<r²>)^1/2	17.367

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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