CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-448.128870
Energy at 298.15K	-448.140180
HF Energy	-447.435977
Nuclear repulsion energy	243.982199

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2928	0.00
2	A₁	1289	1228	0.00
3	A₁	589	561	0.00
4	A₂	154	146	0.00
5	E	3176	3025	0.00
5	E	3176	3025	0.00
6	E	1453	1384	0.00
6	E	1453	1384	0.00
7	E	831	791	0.00
7	E	831	791	0.00
8	E	178	169	0.00
8	E	178	169	0.00
9	T₁	3176	3025	0.00
9	T₁	3176	3025	0.00
9	T₁	3176	3025	0.00
10	T₁	1450	1381	0.00
10	T₁	1450	1381	0.00
10	T₁	1450	1381	0.00
11	T₁	682	650	0.00
11	T₁	682	650	0.00
11	T₁	682	650	0.00
12	T₁	178	170	0.00
12	T₁	178	170	0.00
12	T₁	178	170	0.00
13	T₂	3178	3027	26.86
13	T₂	3178	3027	26.86
13	T₂	3178	3027	26.86
14	T₂	3073	2927	9.85
14	T₂	3073	2927	9.85
14	T₂	3073	2927	9.85
15	T₂	1469	1400	4.68
15	T₂	1469	1400	4.68
15	T₂	1469	1400	4.68
16	T₂	1278	1217	28.25
16	T₂	1278	1217	28.25
16	T₂	1278	1217	28.25
17	T₂	884	842	128.29
17	T₂	884	842	128.29
17	T₂	884	842	128.29
18	T₂	705	671	12.03
18	T₂	705	671	12.03
18	T₂	705	671	12.03
19	T₂	224	213	3.10
19	T₂	224	213	3.10
19	T₂	224	213	3.10

Unscaled Zero Point Vibrational Energy (zpe) 32634.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 31084.6 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 MP2/cc-pVDZ

A	B	C
0.10168	0.10168	0.10168

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.094	1.094	1.094
C3	-1.094	-1.094	1.094
C4	-1.094	1.094	-1.094
C5	1.094	-1.094	-1.094
H6	1.744	0.482	1.744
H7	1.744	1.744	0.482
H8	0.482	1.744	1.744
H9	-1.744	-1.744	0.482
H10	-0.482	-1.744	1.744
H11	-1.744	-0.482	1.744
H12	-1.744	0.482	-1.744
H13	-1.744	1.744	-0.482
H14	-0.482	1.744	-1.744
H15	1.744	-1.744	-0.482
H16	0.482	-1.744	-1.744
H17	1.744	-0.482	-1.744

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8947	1.8947	1.8947	1.8947	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130	2.5130
C2	1.8947		3.0940	3.0940	3.0940	1.1042	1.1042	1.1042	4.0596	3.3106	3.3106	4.0596	3.3106	3.3106	3.3106	4.0596	3.3106
C3	1.8947	3.0940		3.0940	3.0940	3.3106	4.0596	3.3106	1.1042	1.1042	1.1042	3.3106	3.3106	4.0596	3.3106	3.3106	4.0596
C4	1.8947	3.0940	3.0940		3.0940	4.0596	3.3106	3.3106	3.3106	4.0596	3.3106	1.1042	1.1042	1.1042	4.0596	3.3106	3.3106
C5	1.8947	3.0940	3.0940	3.0940		3.3106	3.3106	4.0596	3.3106	3.3106	4.0596	3.3106	4.0596	3.3106	1.1042	1.1042	1.1042
H6	2.5130	1.1042	3.3106	4.0596	3.3106		1.7842	1.7842	4.3259	3.1484	3.6188	4.9326	4.3259	4.3259	3.1484	4.3259	3.6188
H7	2.5130	1.1042	4.0596	3.3106	3.3106	1.7842		1.7842	4.9326	4.3259	4.3259	4.3259	3.6188	3.1484	3.6188	4.3259	3.1484
H8	2.5130	1.1042	3.3106	3.3106	4.0596	1.7842	1.7842		4.3259	3.6188	3.1484	4.3259	3.1484	3.6188	4.3259	4.9326	4.3259
H9	2.5130	4.0596	1.1042	3.3106	3.3106	4.3259	4.9326	4.3259		1.7842	1.7842	3.1484	3.6188	4.3259	3.6188	3.1484	4.3259
H10	2.5130	3.3106	1.1042	4.0596	3.3106	3.1484	4.3259	3.6188	1.7842		1.7842	4.3259	4.3259	4.9326	3.1484	3.6188	4.3259
H11	2.5130	3.3106	1.1042	3.3106	4.0596	3.6188	4.3259	3.1484	1.7842	1.7842		3.6188	3.1484	4.3259	4.3259	4.3259	4.9326
H12	2.5130	4.0596	3.3106	1.1042	3.3106	4.9326	4.3259	4.3259	3.1484	4.3259	3.6188		1.7842	1.7842	4.3259	3.1484	3.6188
H13	2.5130	3.3106	3.3106	1.1042	4.0596	4.3259	3.6188	3.1484	3.6188	4.3259	3.1484	1.7842		1.7842	4.9326	4.3259	4.3259
H14	2.5130	3.3106	4.0596	1.1042	3.3106	4.3259	3.1484	3.6188	4.3259	4.9326	4.3259	1.7842	1.7842		4.3259	3.6188	3.1484
H15	2.5130	3.3106	3.3106	4.0596	1.1042	3.1484	3.6188	4.3259	3.6188	3.1484	4.3259	4.3259	4.9326	4.3259		1.7842	1.7842
H16	2.5130	4.0596	3.3106	3.3106	1.1042	4.3259	4.3259	4.9326	3.1484	3.6188	4.3259	3.1484	4.3259	3.6188	1.7842		1.7842
H17	2.5130	3.3106	4.0596	3.3106	1.1042	3.6188	3.1484	4.3259	4.3259	4.3259	4.9326	3.6188	4.3259	3.1484	1.7842	1.7842

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.102	Si1	C2	H7	111.102
Si1	C2	H8	111.102	Si1	C3	H9	111.102
Si1	C3	H10	111.102	Si1	C3	H11	111.102
Si1	C4	H12	111.102	Si1	C4	H13	111.102
Si1	C4	H14	111.102	Si1	C5	H15	111.102
Si1	C5	H16	111.102	Si1	C5	H17	111.102
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	107.792	H6	C2	H8	107.792
H7	C2	H8	107.792	H9	C3	H10	107.792
H9	C3	H11	107.792	H10	C3	H11	107.792
H12	C4	H13	107.792	H12	C4	H14	107.792
H13	C4	H14	107.792	H15	C5	H16	107.792
H15	C5	H17	107.792	H16	C5	H17	107.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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