CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-447.728291
Energy at 298.15K	-447.739785
Nuclear repulsion energy	241.275548

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2902	0.00
2	A₁	1428	1335	0.00
3	A₁	570	533	0.00
4	A₂	139	130	0.00
5	E	3183	2977	0.00
5	E	3183	2977	0.00
6	E	1551	1451	0.00
6	E	1551	1451	0.00
7	E	929	869	0.00
7	E	929	869	0.00
8	E	180	168	0.00
8	E	180	168	0.00
9	T₁	3183	2977	0.00
9	T₁	3183	2977	0.00
9	T₁	3183	2977	0.00
10	T₁	1547	1447	0.00
10	T₁	1547	1447	0.00
10	T₁	1547	1447	0.00
11	T₁	789	738	0.00
11	T₁	789	738	0.00
11	T₁	789	738	0.00
12	T₁	162	151	0.00
12	T₁	162	151	0.00
12	T₁	162	151	0.00
13	T₂	3186	2979	53.09
13	T₂	3186	2979	53.09
13	T₂	3186	2979	53.09
14	T₂	3097	2897	17.28
14	T₂	3097	2897	17.28
14	T₂	3097	2897	17.28
15	T₂	1564	1463	11.75
15	T₂	1564	1463	11.75
15	T₂	1564	1463	11.75
16	T₂	1411	1320	38.19
16	T₂	1411	1320	38.19
16	T₂	1411	1320	38.19
17	T₂	982	919	139.98
17	T₂	982	919	139.98
17	T₂	982	919	139.98
18	T₂	706	661	17.39
18	T₂	706	661	17.39
18	T₂	706	661	17.39
19	T₂	229	214	4.55
19	T₂	229	214	4.55
19	T₂	229	214	4.55

Unscaled Zero Point Vibrational Energy (zpe) 33746.4 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 31559.6 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 CID/6-31G

A	B	C
0.09877	0.09877	0.09877

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

Geometric Data calculated at CID/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.113	1.113	1.113
C3	-1.113	-1.113	1.113
C4	-1.113	1.113	-1.113
C5	1.113	-1.113	-1.113
H6	1.756	0.503	1.756
H7	1.756	1.756	0.503
H8	0.503	1.756	1.756
H9	-1.756	-1.756	0.503
H10	-0.503	-1.756	1.756
H11	-1.756	-0.503	1.756
H12	-1.756	0.503	-1.756
H13	-1.756	1.756	-0.503
H14	-0.503	1.756	-1.756
H15	1.756	-1.756	-0.503
H16	0.503	-1.756	-1.756
H17	1.756	-0.503	-1.756

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9277	1.9277	1.9277	1.9277	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340	2.5340
C2	1.9277		3.1479	3.1479	3.1479	1.0954	1.0954	1.0954	4.1032	3.3550	3.3550	4.1032	3.3550	3.3550	3.3550	4.1032	3.3550
C3	1.9277	3.1479		3.1479	3.1479	3.3550	4.1032	3.3550	1.0954	1.0954	1.0954	3.3550	3.3550	4.1032	3.3550	3.3550	4.1032
C4	1.9277	3.1479	3.1479		3.1479	4.1032	3.3550	3.3550	3.3550	4.1032	3.3550	1.0954	1.0954	1.0954	4.1032	3.3550	3.3550
C5	1.9277	3.1479	3.1479	3.1479		3.3550	3.3550	4.1032	3.3550	3.3550	4.1032	3.3550	4.1032	3.3550	1.0954	1.0954	1.0954
H6	2.5340	1.0954	3.3550	4.1032	3.3550		1.7726	1.7726	4.3601	3.1947	3.6535	4.9672	4.3601	4.3601	3.1947	4.3601	3.6535
H7	2.5340	1.0954	4.1032	3.3550	3.3550	1.7726		1.7726	4.9672	4.3601	4.3601	4.3601	3.6535	3.1947	3.6535	4.3601	3.1947
H8	2.5340	1.0954	3.3550	3.3550	4.1032	1.7726	1.7726		4.3601	3.6535	3.1947	4.3601	3.1947	3.6535	4.3601	4.9672	4.3601
H9	2.5340	4.1032	1.0954	3.3550	3.3550	4.3601	4.9672	4.3601		1.7726	1.7726	3.1947	3.6535	4.3601	3.6535	3.1947	4.3601
H10	2.5340	3.3550	1.0954	4.1032	3.3550	3.1947	4.3601	3.6535	1.7726		1.7726	4.3601	4.3601	4.9672	3.1947	3.6535	4.3601
H11	2.5340	3.3550	1.0954	3.3550	4.1032	3.6535	4.3601	3.1947	1.7726	1.7726		3.6535	3.1947	4.3601	4.3601	4.3601	4.9672
H12	2.5340	4.1032	3.3550	1.0954	3.3550	4.9672	4.3601	4.3601	3.1947	4.3601	3.6535		1.7726	1.7726	4.3601	3.1947	3.6535
H13	2.5340	3.3550	3.3550	1.0954	4.1032	4.3601	3.6535	3.1947	3.6535	4.3601	3.1947	1.7726		1.7726	4.9672	4.3601	4.3601
H14	2.5340	3.3550	4.1032	1.0954	3.3550	4.3601	3.1947	3.6535	4.3601	4.9672	4.3601	1.7726	1.7726		4.3601	3.6535	3.1947
H15	2.5340	3.3550	3.3550	4.1032	1.0954	3.1947	3.6535	4.3601	3.6535	3.1947	4.3601	4.3601	4.9672	4.3601		1.7726	1.7726
H16	2.5340	4.1032	3.3550	3.3550	1.0954	4.3601	4.3601	4.9672	3.1947	3.6535	4.3601	3.1947	4.3601	3.6535	1.7726		1.7726
H17	2.5340	3.3550	4.1032	3.3550	1.0954	3.6535	3.1947	4.3601	4.3601	4.3601	4.9672	3.6535	4.3601	3.1947	1.7726	1.7726

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.885	Si1	C2	H7	110.885
Si1	C2	H8	110.885	Si1	C3	H9	110.885
Si1	C3	H10	110.885	Si1	C3	H11	110.885
Si1	C4	H12	110.885	Si1	C4	H13	110.885
Si1	C4	H14	110.885	Si1	C5	H15	110.885
Si1	C5	H16	110.885	Si1	C5	H17	110.885
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	108.021	H6	C2	H8	108.021
H7	C2	H8	108.021	H9	C3	H10	108.021
H9	C3	H11	108.021	H10	C3	H11	108.021
H12	C4	H13	108.021	H12	C4	H14	108.021
H13	C4	H14	108.021	H15	C5	H16	108.021
H15	C5	H17	108.021	H16	C5	H17	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

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