CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-448.199402
Energy at 298.15K	-448.210754
HF Energy	-447.437155
Nuclear repulsion energy	245.103883

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2915	0.00
2	A₁	1363	1285	0.00
3	A₁	596	561	0.00
4	A₂	130	123	0.00
5	E	3181	2997	0.00
5	E	3181	2997	0.00
6	E	1500	1413	0.00
6	E	1500	1413	0.00
7	E	864	814	0.00
7	E	864	814	0.00
8	E	184	173	0.00
8	E	184	173	0.00
9	T₁	3181	2998	0.00
9	T₁	3181	2998	0.00
9	T₁	3181	2998	0.00
10	T₁	1498	1412	0.00
10	T₁	1498	1412	0.00
10	T₁	1498	1412	0.00
11	T₁	711	670	0.00
11	T₁	711	670	0.00
11	T₁	711	670	0.00
12	T₁	165	156	0.00
12	T₁	165	156	0.00
12	T₁	165	156	0.00
13	T₂	3183	3000	50.00
13	T₂	3183	3000	50.00
13	T₂	3183	3000	50.00
14	T₂	3092	2914	15.96
14	T₂	3092	2914	15.96
14	T₂	3092	2914	15.96
15	T₂	1517	1429	8.58
15	T₂	1517	1429	8.58
15	T₂	1517	1429	8.58
16	T₂	1350	1273	37.15
16	T₂	1350	1273	37.15
16	T₂	1350	1273	37.15
17	T₂	921	868	117.06
17	T₂	921	868	117.06
17	T₂	921	868	117.06
18	T₂	715	674	16.72
18	T₂	715	674	16.72
18	T₂	715	674	16.72
19	T₂	227	214	5.12
19	T₂	227	214	5.12
19	T₂	227	214	5.12

Unscaled Zero Point Vibrational Energy (zpe) 33162.5 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 31249.0 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 CCD/6-31+G**

A	B	C
0.10240	0.10240	0.10240

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

Geometric Data calculated at CCD/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.091	1.091	1.091
C3	-1.091	-1.091	1.091
C4	-1.091	1.091	-1.091
C5	1.091	-1.091	-1.091
H6	1.735	0.488	1.735
H7	1.735	1.735	0.488
H8	0.488	1.735	1.735
H9	-1.735	-1.735	0.488
H10	-0.488	-1.735	1.735
H11	-1.735	-0.488	1.735
H12	-1.735	0.488	-1.735
H13	-1.735	1.735	-0.488
H14	-0.488	1.735	-1.735
H15	1.735	-1.735	-0.488
H16	0.488	-1.735	-1.735
H17	1.735	-0.488	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8888	1.8888	1.8888	1.8888	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017	2.5017
C2	1.8888		3.0845	3.0845	3.0845	1.0924	1.0924	1.0924	4.0410	3.3001	3.3001	4.0410	3.3001	3.3001	3.3001	4.0410	3.3001
C3	1.8888	3.0845		3.0845	3.0845	3.3001	4.0410	3.3001	1.0924	1.0924	1.0924	3.3001	3.3001	4.0410	3.3001	3.3001	4.0410
C4	1.8888	3.0845	3.0845		3.0845	4.0410	3.3001	3.3001	3.3001	4.0410	3.3001	1.0924	1.0924	1.0924	4.0410	3.3001	3.3001
C5	1.8888	3.0845	3.0845	3.0845		3.3001	3.3001	4.0410	3.3001	3.3001	4.0410	3.3001	4.0410	3.3001	1.0924	1.0924	1.0924
H6	2.5017	1.0924	3.3001	4.0410	3.3001		1.7633	1.7633	4.3054	3.1439	3.6046	4.9072	4.3054	4.3054	3.1439	4.3054	3.6046
H7	2.5017	1.0924	4.0410	3.3001	3.3001	1.7633		1.7633	4.9072	4.3054	4.3054	4.3054	3.6046	3.1439	3.6046	4.3054	3.1439
H8	2.5017	1.0924	3.3001	3.3001	4.0410	1.7633	1.7633		4.3054	3.6046	3.1439	4.3054	3.1439	3.6046	4.3054	4.9072	4.3054
H9	2.5017	4.0410	1.0924	3.3001	3.3001	4.3054	4.9072	4.3054		1.7633	1.7633	3.1439	3.6046	4.3054	3.6046	3.1439	4.3054
H10	2.5017	3.3001	1.0924	4.0410	3.3001	3.1439	4.3054	3.6046	1.7633		1.7633	4.3054	4.3054	4.9072	3.1439	3.6046	4.3054
H11	2.5017	3.3001	1.0924	3.3001	4.0410	3.6046	4.3054	3.1439	1.7633	1.7633		3.6046	3.1439	4.3054	4.3054	4.3054	4.9072
H12	2.5017	4.0410	3.3001	1.0924	3.3001	4.9072	4.3054	4.3054	3.1439	4.3054	3.6046		1.7633	1.7633	4.3054	3.1439	3.6046
H13	2.5017	3.3001	3.3001	1.0924	4.0410	4.3054	3.6046	3.1439	3.6046	4.3054	3.1439	1.7633		1.7633	4.9072	4.3054	4.3054
H14	2.5017	3.3001	4.0410	1.0924	3.3001	4.3054	3.1439	3.6046	4.3054	4.9072	4.3054	1.7633	1.7633		4.3054	3.6046	3.1439
H15	2.5017	3.3001	3.3001	4.0410	1.0924	3.1439	3.6046	4.3054	3.6046	3.1439	4.3054	4.3054	4.9072	4.3054		1.7633	1.7633
H16	2.5017	4.0410	3.3001	3.3001	1.0924	4.3054	4.3054	4.9072	3.1439	3.6046	4.3054	3.1439	4.3054	3.6046	1.7633		1.7633
H17	2.5017	3.3001	4.0410	3.3001	1.0924	3.6046	3.1439	4.3054	4.3054	4.3054	4.9072	3.6046	4.3054	3.1439	1.7633	1.7633

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.271	Si1	C2	H7	111.271
Si1	C2	H8	111.271	Si1	C3	H9	111.271
Si1	C3	H10	111.271	Si1	C3	H11	111.271
Si1	C4	H12	111.271	Si1	C4	H13	111.271
Si1	C4	H14	111.271	Si1	C5	H15	111.271
Si1	C5	H16	111.271	Si1	C5	H17	111.271
C2	Si1	C3	109.471	C2	Si1	C4	109.471
C2	Si1	C5	109.471	C3	Si1	C4	109.471
C3	Si1	C5	109.471	C4	Si1	C5	109.471
H6	C2	H7	107.613	H6	C2	H8	107.613
H7	C2	H8	107.613	H9	C3	H10	107.613
H9	C3	H11	107.613	H10	C3	H11	107.613
H12	C4	H13	107.613	H12	C4	H14	107.613
H13	C4	H14	107.613	H15	C5	H16	107.613
H15	C5	H17	107.613	H16	C5	H17	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for Si(CH₃)₄ (tetramethylsilane)

using model chemistry: CCD/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 Si(CH3)4 (tetramethylsilane)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for Si(CH₃)₄ (tetramethylsilane)