CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-196.661422
Energy at 298.15K	-196.674806
Nuclear repulsion energy	198.209923

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2925	0.00
2	A₁	1483	1416	0.00
3	A₁	740	706	0.00
4	A₂	276	264	0.00
5	E	3135	2993	0.00
5	E	3135	2993	0.00
6	E	1559	1489	0.00
6	E	1559	1489	0.00
7	E	1134	1082	0.00
7	E	1134	1082	0.00
8	E	347	331	0.00
8	E	347	331	0.00
9	T₁	3134	2991	0.00
9	T₁	3134	2991	0.00
9	T₁	3134	2991	0.00
10	T₁	1551	1480	0.00
10	T₁	1551	1480	0.00
10	T₁	1551	1480	0.00
11	T₁	1008	962	0.00
11	T₁	1008	962	0.00
11	T₁	1008	962	0.00
12	T₁	334	319	0.00
12	T₁	334	319	0.00
12	T₁	334	319	0.00
13	T₂	3139	2997	67.89
13	T₂	3139	2997	67.89
13	T₂	3139	2997	67.89
14	T₂	3058	2919	30.07
14	T₂	3058	2919	30.07
14	T₂	3058	2919	30.07
15	T₂	1588	1516	15.23
15	T₂	1588	1516	15.23
15	T₂	1588	1516	15.23
16	T₂	1449	1383	17.90
16	T₂	1449	1383	17.90
16	T₂	1449	1383	17.90
17	T₂	1315	1255	10.69
17	T₂	1315	1255	10.69
17	T₂	1315	1255	10.70
18	T₂	963	919	1.75
18	T₂	963	919	1.75
18	T₂	963	919	1.75
19	T₂	425	406	0.03
19	T₂	425	406	0.03
19	T₂	425	406	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35900.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 34270.9 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 mPW1PW91/3-21G

A	B	C
0.14804	0.14804	0.14804

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.888	0.888	0.888
C3	-0.888	-0.888	0.888
C4	-0.888	0.888	-0.888
C5	0.888	-0.888	-0.888
H6	1.528	0.271	1.528
H7	1.528	1.528	0.271
H8	0.271	1.528	1.528
H9	-1.528	-1.528	0.271
H10	-0.271	-1.528	1.528
H11	-1.528	-0.271	1.528
H12	-1.528	0.271	-1.528
H13	-1.528	1.528	-0.271
H14	-0.271	1.528	-1.528
H15	1.528	-1.528	-0.271
H16	0.271	-1.528	-1.528
H17	1.528	-0.271	-1.528

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5372	1.5372	1.5372	1.5372	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783	2.1783
C2	1.5372		2.5103	2.5103	2.5103	1.0962	1.0962	1.0962	3.4718	2.7548	2.7548	3.4718	2.7548	2.7548	2.7548	3.4718	2.7548
C3	1.5372	2.5103		2.5103	2.5103	2.7548	3.4718	2.7548	1.0962	1.0962	1.0962	2.7548	2.7548	3.4718	2.7548	2.7548	3.4718
C4	1.5372	2.5103	2.5103		2.5103	3.4718	2.7548	2.7548	2.7548	3.4718	2.7548	1.0962	1.0962	1.0962	3.4718	2.7548	2.7548
C5	1.5372	2.5103	2.5103	2.5103		2.7548	2.7548	3.4718	2.7548	2.7548	3.4718	2.7548	3.4718	2.7548	1.0962	1.0962	1.0962
H6	2.1783	1.0962	2.7548	3.4718	2.7548		1.7784	1.7784	3.7632	2.5444	3.1043	4.3228	3.7632	3.7632	2.5444	3.7632	3.1043
H7	2.1783	1.0962	3.4718	2.7548	2.7548	1.7784		1.7784	4.3228	3.7632	3.7632	3.7632	3.1043	2.5444	3.1043	3.7632	2.5444
H8	2.1783	1.0962	2.7548	2.7548	3.4718	1.7784	1.7784		3.7632	3.1043	2.5444	3.7632	2.5444	3.1043	3.7632	4.3228	3.7632
H9	2.1783	3.4718	1.0962	2.7548	2.7548	3.7632	4.3228	3.7632		1.7784	1.7784	2.5444	3.1043	3.7632	3.1043	2.5444	3.7632
H10	2.1783	2.7548	1.0962	3.4718	2.7548	2.5444	3.7632	3.1043	1.7784		1.7784	3.7632	3.7632	4.3228	2.5444	3.1043	3.7632
H11	2.1783	2.7548	1.0962	2.7548	3.4718	3.1043	3.7632	2.5444	1.7784	1.7784		3.1043	2.5444	3.7632	3.7632	3.7632	4.3228
H12	2.1783	3.4718	2.7548	1.0962	2.7548	4.3228	3.7632	3.7632	2.5444	3.7632	3.1043		1.7784	1.7784	3.7632	2.5444	3.1043
H13	2.1783	2.7548	2.7548	1.0962	3.4718	3.7632	3.1043	2.5444	3.1043	3.7632	2.5444	1.7784		1.7784	4.3228	3.7632	3.7632
H14	2.1783	2.7548	3.4718	1.0962	2.7548	3.7632	2.5444	3.1043	3.7632	4.3228	3.7632	1.7784	1.7784		3.7632	3.1043	2.5444
H15	2.1783	2.7548	2.7548	3.4718	1.0962	2.5444	3.1043	3.7632	3.1043	2.5444	3.7632	3.7632	4.3228	3.7632		1.7784	1.7784
H16	2.1783	3.4718	2.7548	2.7548	1.0962	3.7632	3.7632	4.3228	2.5444	3.1043	3.7632	2.5444	3.7632	3.1043	1.7784		1.7784
H17	2.1783	2.7548	3.4718	2.7548	1.0962	3.1043	2.5444	3.7632	3.7632	3.7632	4.3228	3.1043	3.7632	2.5444	1.7784	1.7784

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	110.501	C1	C2	H7	110.501
C1	C2	H8	110.501	C1	C3	H9	110.501
C1	C3	H10	110.501	C1	C3	H11	110.501
C1	C4	H12	110.501	C1	C4	H13	110.501
C1	C4	H14	110.501	C1	C5	H15	110.501
C1	C5	H16	110.501	C1	C5	H17	110.501
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	108.422	H6	C2	H8	108.422
H7	C2	H8	108.422	H9	C3	H10	108.422
H9	C3	H11	108.422	H10	C3	H11	108.422
H12	C4	H13	108.422	H12	C4	H14	108.422
H13	C4	H14	108.422	H15	C5	H16	108.422
H15	C5	H17	108.422	H16	C5	H17	108.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.560
3	C	-0.560
4	C	-0.560
5	C	-0.560
6	H	0.205
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205
15	H	0.205
16	H	0.205
17	H	0.205

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	-34.798	0.000	0.000
y	0.000	-34.798	0.000
z	0.000	0.000	-34.798

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>	135.388
(<r²>)^1/2	11.636

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

using model chemistry: mPW1PW91/3-21G

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 C5H12 (Propane, 2,2-dimethyl-)

using model chemistry: mPW1PW91/3-21G

States and conformations

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