CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-445.480748
Energy at 298.15K	-445.492233
HF Energy	-445.045553
Nuclear repulsion energy	241.066407

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 MP2=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2930	0.00
2	A₁	1408	1344	0.00
3	A₁	571	546	0.00
4	A₂	146	139	0.00
5	E	3150	3007	0.00
5	E	3150	3007	0.00
6	E	1557	1486	0.00
6	E	1557	1486	0.00
7	E	917	875	0.00
7	E	917	875	0.00
8	E	180	172	0.00
8	E	180	172	0.00
9	T₁	3150	3007	0.00
9	T₁	3150	3007	0.00
9	T₁	3150	3007	0.00
10	T₁	1553	1482	0.00
10	T₁	1553	1482	0.00
10	T₁	1553	1482	0.00
11	T₁	776	741	0.00
11	T₁	776	741	0.00
11	T₁	776	741	0.00
12	T₁	165	158	0.00
12	T₁	165	158	0.00
12	T₁	165	158	0.00
13	T₂	3152	3010	34.54
13	T₂	3152	3010	34.54
13	T₂	3152	3010	34.54
14	T₂	3068	2930	7.33
14	T₂	3068	2930	7.33
14	T₂	3068	2930	7.33
15	T₂	1572	1501	8.85
15	T₂	1572	1501	8.85
15	T₂	1572	1501	8.85
16	T₂	1392	1329	32.35
16	T₂	1392	1329	32.35
16	T₂	1392	1329	32.35
17	T₂	969	925	141.25
17	T₂	969	925	141.25
17	T₂	969	925	141.25
18	T₂	708	676	15.16
18	T₂	708	676	15.16
18	T₂	708	676	15.16
19	T₂	221	211	4.30
19	T₂	221	211	4.30
19	T₂	221	211	4.30

Unscaled Zero Point Vibrational Energy (zpe) 33488.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 31974.9 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 MP2=FULL/3-21G

A	B	C
0.09861	0.09861	0.09861

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.114	1.114	1.114
C3	-1.114	-1.114	1.114
C4	-1.114	1.114	-1.114
C5	1.114	-1.114	-1.114
H6	1.757	0.500	1.757
H7	1.757	1.757	0.500
H8	0.500	1.757	1.757
H9	-1.757	-1.757	0.500
H10	-0.500	-1.757	1.757
H11	-1.757	-0.500	1.757
H12	-1.757	0.500	-1.757
H13	-1.757	1.757	-0.500
H14	-0.500	1.757	-1.757
H15	1.757	-1.757	-0.500
H16	0.500	-1.757	-1.757
H17	1.757	-0.500	-1.757

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9298	1.9298	1.9298	1.9298	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342	2.5342
C2	1.9298		3.1514	3.1514	3.1514	1.0967	1.0967	1.0967	4.1062	3.3557	3.3557	4.1062	3.3557	3.3557	3.3557	4.1062	3.3557
C3	1.9298	3.1514		3.1514	3.1514	3.3557	4.1062	3.3557	1.0967	1.0967	1.0967	3.3557	3.3557	4.1062	3.3557	3.3557	4.1062
C4	1.9298	3.1514	3.1514		3.1514	4.1062	3.3557	3.3557	3.3557	4.1062	3.3557	1.0967	1.0967	1.0967	4.1062	3.3557	3.3557
C5	1.9298	3.1514	3.1514	3.1514		3.3557	3.3557	4.1062	3.3557	3.3557	4.1062	3.3557	4.1062	3.3557	1.0967	1.0967	1.0967
H6	2.5342	1.0967	3.3557	4.1062	3.3557		1.7770	1.7770	4.3608	3.1917	3.6530	4.9687	4.3608	4.3608	3.1917	4.3608	3.6530
H7	2.5342	1.0967	4.1062	3.3557	3.3557	1.7770		1.7770	4.9687	4.3608	4.3608	4.3608	3.6530	3.1917	3.6530	4.3608	3.1917
H8	2.5342	1.0967	3.3557	3.3557	4.1062	1.7770	1.7770		4.3608	3.6530	3.1917	4.3608	3.1917	3.6530	4.3608	4.9687	4.3608
H9	2.5342	4.1062	1.0967	3.3557	3.3557	4.3608	4.9687	4.3608		1.7770	1.7770	3.1917	3.6530	4.3608	3.6530	3.1917	4.3608
H10	2.5342	3.3557	1.0967	4.1062	3.3557	3.1917	4.3608	3.6530	1.7770		1.7770	4.3608	4.3608	4.9687	3.1917	3.6530	4.3608
H11	2.5342	3.3557	1.0967	3.3557	4.1062	3.6530	4.3608	3.1917	1.7770	1.7770		3.6530	3.1917	4.3608	4.3608	4.3608	4.9687
H12	2.5342	4.1062	3.3557	1.0967	3.3557	4.9687	4.3608	4.3608	3.1917	4.3608	3.6530		1.7770	1.7770	4.3608	3.1917	3.6530
H13	2.5342	3.3557	3.3557	1.0967	4.1062	4.3608	3.6530	3.1917	3.6530	4.3608	3.1917	1.7770		1.7770	4.9687	4.3608	4.3608
H14	2.5342	3.3557	4.1062	1.0967	3.3557	4.3608	3.1917	3.6530	4.3608	4.9687	4.3608	1.7770	1.7770		4.3608	3.6530	3.1917
H15	2.5342	3.3557	3.3557	4.1062	1.0967	3.1917	3.6530	4.3608	3.6530	3.1917	4.3608	4.3608	4.9687	4.3608		1.7770	1.7770
H16	2.5342	4.1062	3.3557	3.3557	1.0967	4.3608	4.3608	4.9687	3.1917	3.6530	4.3608	3.1917	4.3608	3.6530	1.7770		1.7770
H17	2.5342	3.3557	4.1062	3.3557	1.0967	3.6530	3.1917	4.3608	4.3608	4.3608	4.9687	3.6530	4.3608	3.1917	1.7770	1.7770

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.686	Si1	C2	H7	110.686
Si1	C2	H8	110.686	Si1	C3	H9	110.686
Si1	C3	H10	110.686	Si1	C3	H11	110.686
Si1	C4	H12	110.686	Si1	C4	H13	110.686
Si1	C4	H14	110.686	Si1	C5	H15	110.686
Si1	C5	H16	110.686	Si1	C5	H17	110.686
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	108.230	H6	C2	H8	108.230
H7	C2	H8	108.230	H9	C3	H10	108.230
H9	C3	H11	108.230	H10	C3	H11	108.230
H12	C4	H13	108.230	H12	C4	H14	108.230
H13	C4	H14	108.230	H15	C5	H16	108.230
H15	C5	H17	108.230	H16	C5	H17	108.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G

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: MP2=FULL/3-21G

States and conformations

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