CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-197.743110
Energy at 298.15K	-197.756297
Nuclear repulsion energy	198.523593

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	2912	0.00
2	A₁	1445	1375	0.00
3	A₁	747	711	0.00
4	A₂	246	234	0.00
5	E	3134	2983	0.00
5	E	3134	2983	0.00
6	E	1500	1427	0.00
6	E	1500	1427	0.00
7	E	1096	1043	0.00
7	E	1096	1043	0.00
8	E	337	321	0.00
8	E	337	321	0.00
9	T₁	3133	2982	0.00
9	T₁	3133	2982	0.00
9	T₁	3133	2982	0.00
10	T₁	1492	1420	0.00
10	T₁	1492	1420	0.00
10	T₁	1492	1420	0.00
11	T₁	966	919	0.00
11	T₁	966	919	0.00
11	T₁	966	919	0.00
12	T₁	317	302	0.00
12	T₁	317	302	0.00
12	T₁	317	302	0.00
13	T₂	3137	2986	86.82
13	T₂	3137	2986	86.82
13	T₂	3137	2986	86.82
14	T₂	3052	2905	47.23
14	T₂	3052	2905	47.23
14	T₂	3052	2905	47.23
15	T₂	1531	1457	13.88
15	T₂	1531	1457	13.88
15	T₂	1531	1457	13.88
16	T₂	1406	1338	13.68
16	T₂	1406	1338	13.68
16	T₂	1406	1338	13.68
17	T₂	1292	1230	4.90
17	T₂	1292	1230	4.90
17	T₂	1292	1230	4.90
18	T₂	952	906	0.57
18	T₂	952	906	0.57
18	T₂	952	906	0.57
19	T₂	423	403	0.08
19	T₂	423	403	0.08
19	T₂	423	403	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35366.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33661.6 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 mPW1PW91/6-31+G**

A	B	C
0.14853	0.14853	0.14853

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.885	0.885	0.885
C3	-0.885	-0.885	0.885
C4	-0.885	0.885	-0.885
C5	0.885	-0.885	-0.885
H6	1.530	0.279	1.530
H7	1.530	1.530	0.279
H8	0.279	1.530	1.530
H9	-1.530	-1.530	0.279
H10	-0.279	-1.530	1.530
H11	-1.530	-0.279	1.530
H12	-1.530	0.279	-1.530
H13	-1.530	1.530	-0.279
H14	-0.279	1.530	-1.530
H15	1.530	-1.530	-0.279
H16	0.279	-1.530	-1.530
H17	1.530	-0.279	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5324	1.5324	1.5324	1.5324	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809	2.1809
C2	1.5324		2.5024	2.5024	2.5024	1.0949	1.0949	1.0949	3.4677	2.7564	2.7564	3.4677	2.7564	2.7564	2.7564	3.4677	2.7564
C3	1.5324	2.5024		2.5024	2.5024	2.7564	3.4677	2.7564	1.0949	1.0949	1.0949	2.7564	2.7564	3.4677	2.7564	2.7564	3.4677
C4	1.5324	2.5024	2.5024		2.5024	3.4677	2.7564	2.7564	2.7564	3.4677	2.7564	1.0949	1.0949	1.0949	3.4677	2.7564	2.7564
C5	1.5324	2.5024	2.5024	2.5024		2.7564	2.7564	3.4677	2.7564	2.7564	3.4677	2.7564	3.4677	2.7564	1.0949	1.0949	1.0949
H6	2.1809	1.0949	2.7564	3.4677	2.7564		1.7691	1.7691	3.7672	2.5570	3.1093	4.3261	3.7672	3.7672	2.5570	3.7672	3.1093
H7	2.1809	1.0949	3.4677	2.7564	2.7564	1.7691		1.7691	4.3261	3.7672	3.7672	3.7672	3.1093	2.5570	3.1093	3.7672	2.5570
H8	2.1809	1.0949	2.7564	2.7564	3.4677	1.7691	1.7691		3.7672	3.1093	2.5570	3.7672	2.5570	3.1093	3.7672	4.3261	3.7672
H9	2.1809	3.4677	1.0949	2.7564	2.7564	3.7672	4.3261	3.7672		1.7691	1.7691	2.5570	3.1093	3.7672	3.1093	2.5570	3.7672
H10	2.1809	2.7564	1.0949	3.4677	2.7564	2.5570	3.7672	3.1093	1.7691		1.7691	3.7672	3.7672	4.3261	2.5570	3.1093	3.7672
H11	2.1809	2.7564	1.0949	2.7564	3.4677	3.1093	3.7672	2.5570	1.7691	1.7691		3.1093	2.5570	3.7672	3.7672	3.7672	4.3261
H12	2.1809	3.4677	2.7564	1.0949	2.7564	4.3261	3.7672	3.7672	2.5570	3.7672	3.1093		1.7691	1.7691	3.7672	2.5570	3.1093
H13	2.1809	2.7564	2.7564	1.0949	3.4677	3.7672	3.1093	2.5570	3.1093	3.7672	2.5570	1.7691		1.7691	4.3261	3.7672	3.7672
H14	2.1809	2.7564	3.4677	1.0949	2.7564	3.7672	2.5570	3.1093	3.7672	4.3261	3.7672	1.7691	1.7691		3.7672	3.1093	2.5570
H15	2.1809	2.7564	2.7564	3.4677	1.0949	2.5570	3.1093	3.7672	3.1093	2.5570	3.7672	3.7672	4.3261	3.7672		1.7691	1.7691
H16	2.1809	3.4677	2.7564	2.7564	1.0949	3.7672	3.7672	4.3261	2.5570	3.1093	3.7672	2.5570	3.7672	3.1093	1.7691		1.7691
H17	2.1809	2.7564	3.4677	2.7564	1.0949	3.1093	2.5570	3.7672	3.7672	3.7672	4.3261	3.1093	3.7672	2.5570	1.7691	1.7691

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	111.120	C1	C2	H7	111.120
C1	C2	H8	111.120	C1	C3	H9	111.120
C1	C3	H10	111.120	C1	C3	H11	111.120
C1	C4	H12	111.120	C1	C4	H13	111.120
C1	C4	H14	111.120	C1	C5	H15	111.120
C1	C5	H16	111.120	C1	C5	H17	111.120
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	107.773	H6	C2	H8	107.773
H7	C2	H8	107.773	H9	C3	H10	107.773
H9	C3	H11	107.773	H10	C3	H11	107.773
H12	C4	H13	107.773	H12	C4	H14	107.773
H13	C4	H14	107.773	H15	C5	H16	107.773
H15	C5	H17	107.773	H16	C5	H17	107.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.380
2	C	-0.581
3	C	-0.581
4	C	-0.581
5	C	-0.581
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.532	0.000	0.000
y	0.000	-35.532	0.000
z	0.000	0.000	-35.532

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

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

<r²> (average value of r²) Å²

<r²>	135.628
(<r²>)^1/2	11.646

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

using model chemistry: mPW1PW91/6-31+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 C5H12 (Propane, 2,2-dimethyl-)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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