CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-197.494173
Energy at 298.15K	-197.507316
HF Energy	-197.275256
Nuclear repulsion energy	198.258621

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2918	0.00
2	A₁	1483	1408	0.00
3	A₁	744	706	0.00
4	A₂	235	223	0.00
5	E	3139	2979	0.00
5	E	3139	2979	0.00
6	E	1542	1464	0.00
6	E	1542	1464	0.00
7	E	1119	1062	0.00
7	E	1119	1062	0.00
8	E	338	321	0.00
8	E	338	321	0.00
9	T₁	3138	2979	0.00
9	T₁	3138	2979	0.00
9	T₁	3138	2979	0.00
10	T₁	1535	1457	0.00
10	T₁	1535	1457	0.00
10	T₁	1535	1457	0.00
11	T₁	986	936	0.00
11	T₁	986	936	0.00
11	T₁	986	936	0.00
12	T₁	306	290	0.00
12	T₁	306	290	0.00
12	T₁	306	290	0.00
13	T₂	3145	2985	89.21
13	T₂	3145	2985	89.21
13	T₂	3145	2985	89.21
14	T₂	3065	2909	34.58
14	T₂	3065	2909	34.58
14	T₂	3065	2909	34.58
15	T₂	1569	1490	8.34
15	T₂	1569	1490	8.34
15	T₂	1569	1490	8.34
16	T₂	1445	1372	6.21
16	T₂	1445	1372	6.21
16	T₂	1445	1372	6.21
17	T₂	1314	1248	4.86
17	T₂	1314	1248	4.86
17	T₂	1314	1248	4.86
18	T₂	957	908	0.63
18	T₂	957	908	0.63
18	T₂	957	908	0.63
19	T₂	425	404	0.02
19	T₂	425	404	0.02
19	T₂	425	404	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35732.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33917.5 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 B2PLYP/6-31G*

A	B	C
0.14807	0.14807	0.14807

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.886	0.886	0.886
C3	-0.886	-0.886	0.886
C4	-0.886	0.886	-0.886
C5	0.886	-0.886	-0.886
H6	1.531	0.279	1.531
H7	1.531	1.531	0.279
H8	0.279	1.531	1.531
H9	-1.531	-1.531	0.279
H10	-0.279	-1.531	1.531
H11	-1.531	-0.279	1.531
H12	-1.531	0.279	-1.531
H13	-1.531	1.531	-0.279
H14	-0.279	1.531	-1.531
H15	1.531	-1.531	-0.279
H16	0.279	-1.531	-1.531
H17	1.531	-0.279	-1.531

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5354	1.5354	1.5354	1.5354	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828	2.1828
C2	1.5354		2.5073	2.5073	2.5073	1.0951	1.0951	1.0951	3.4721	2.7599	2.7599	3.4721	2.7599	2.7599	2.7599	3.4721	2.7599
C3	1.5354	2.5073		2.5073	2.5073	2.7599	3.4721	2.7599	1.0951	1.0951	1.0951	2.7599	2.7599	3.4721	2.7599	2.7599	3.4721
C4	1.5354	2.5073	2.5073		2.5073	3.4721	2.7599	2.7599	2.7599	3.4721	2.7599	1.0951	1.0951	1.0951	3.4721	2.7599	2.7599
C5	1.5354	2.5073	2.5073	2.5073		2.7599	2.7599	3.4721	2.7599	2.7599	3.4721	2.7599	3.4721	2.7599	1.0951	1.0951	1.0951
H6	2.1828	1.0951	2.7599	3.4721	2.7599		1.7703	1.7703	3.7704	2.5595	3.1121	4.3298	3.7704	3.7704	2.5595	3.7704	3.1121
H7	2.1828	1.0951	3.4721	2.7599	2.7599	1.7703		1.7703	4.3298	3.7704	3.7704	3.7704	3.1121	2.5595	3.1121	3.7704	2.5595
H8	2.1828	1.0951	2.7599	2.7599	3.4721	1.7703	1.7703		3.7704	3.1121	2.5595	3.7704	2.5595	3.1121	3.7704	4.3298	3.7704
H9	2.1828	3.4721	1.0951	2.7599	2.7599	3.7704	4.3298	3.7704		1.7703	1.7703	2.5595	3.1121	3.7704	3.1121	2.5595	3.7704
H10	2.1828	2.7599	1.0951	3.4721	2.7599	2.5595	3.7704	3.1121	1.7703		1.7703	3.7704	3.7704	4.3298	2.5595	3.1121	3.7704
H11	2.1828	2.7599	1.0951	2.7599	3.4721	3.1121	3.7704	2.5595	1.7703	1.7703		3.1121	2.5595	3.7704	3.7704	3.7704	4.3298
H12	2.1828	3.4721	2.7599	1.0951	2.7599	4.3298	3.7704	3.7704	2.5595	3.7704	3.1121		1.7703	1.7703	3.7704	2.5595	3.1121
H13	2.1828	2.7599	2.7599	1.0951	3.4721	3.7704	3.1121	2.5595	3.1121	3.7704	2.5595	1.7703		1.7703	4.3298	3.7704	3.7704
H14	2.1828	2.7599	3.4721	1.0951	2.7599	3.7704	2.5595	3.1121	3.7704	4.3298	3.7704	1.7703	1.7703		3.7704	3.1121	2.5595
H15	2.1828	2.7599	2.7599	3.4721	1.0951	2.5595	3.1121	3.7704	3.1121	2.5595	3.7704	3.7704	4.3298	3.7704		1.7703	1.7703
H16	2.1828	3.4721	2.7599	2.7599	1.0951	3.7704	3.7704	4.3298	2.5595	3.1121	3.7704	2.5595	3.7704	3.1121	1.7703		1.7703
H17	2.1828	2.7599	3.4721	2.7599	1.0951	3.1121	2.5595	3.7704	3.7704	3.7704	4.3298	3.1121	3.7704	2.5595	1.7703	1.7703

picture of Propane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.050	C1	C2	H7	111.050
C1	C2	H8	111.050	C1	C3	H9	111.050
C1	C3	H10	111.050	C1	C3	H11	111.050
C1	C4	H12	111.050	C1	C4	H13	111.050
C1	C4	H14	111.050	C1	C5	H15	111.050
C1	C5	H16	111.050	C1	C5	H17	111.050
C2	C1	C3	109.471	C2	C1	C4	109.471
C2	C1	C5	109.471	C3	C1	C4	109.471
C3	C1	C5	109.471	C4	C1	C5	109.471
H6	C2	H7	107.847	H6	C2	H8	107.847
H7	C2	H8	107.847	H9	C3	H10	107.847
H9	C3	H11	107.847	H10	C3	H11	107.847
H12	C4	H13	107.847	H12	C4	H14	107.847
H13	C4	H14	107.847	H15	C5	H16	107.847
H15	C5	H17	107.847	H16	C5	H17	107.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	-0.449
3	C	-0.449
4	C	-0.449
5	C	-0.449
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.146

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.893	0.000	0.000
y	0.000	7.893	0.000
z	0.000	0.000	7.893

<r²> (average value of r²) Å²

<r²>	135.777
(<r²>)^1/2	11.652

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)

using model chemistry: B2PLYP/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 C5H12 (Propane, 2,2-dimethyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)