CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.721612
Energy at 298.15K	-197.734755
HF Energy	-197.721612
Nuclear repulsion energy	198.064431

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2933	0.00
2	A₁	1408	1387	0.00
3	A₁	717	706	0.00
4	A₂	246	242	0.00
5	E	3040	2994	0.00
5	E	3040	2994	0.00
6	E	1466	1443	0.00
6	E	1466	1443	0.00
7	E	1077	1060	0.00
7	E	1077	1060	0.00
8	E	335	330	0.00
8	E	335	330	0.00
9	T₁	3039	2993	0.00
9	T₁	3039	2993	0.00
9	T₁	3039	2993	0.00
10	T₁	1459	1437	0.00
10	T₁	1459	1437	0.00
10	T₁	1459	1437	0.00
11	T₁	951	937	0.00
11	T₁	951	937	0.00
11	T₁	951	937	0.00
12	T₁	316	311	0.00
12	T₁	316	311	0.00
12	T₁	316	311	0.00
13	T₂	3044	2998	100.93
13	T₂	3044	2998	100.93
13	T₂	3044	2998	100.93
14	T₂	2970	2925	50.04
14	T₂	2970	2925	50.04
14	T₂	2970	2925	50.04
15	T₂	1495	1473	9.49
15	T₂	1495	1473	9.49
15	T₂	1495	1473	9.49
16	T₂	1368	1347	6.23
16	T₂	1368	1347	6.23
16	T₂	1368	1347	6.23
17	T₂	1249	1229	5.31
17	T₂	1249	1229	5.31
17	T₂	1249	1229	5.31
18	T₂	916	902	0.26
18	T₂	916	902	0.26
18	T₂	916	902	0.26
19	T₂	423	417	0.05
19	T₂	423	417	0.05
19	T₂	423	417	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34437.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33910.8 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 B97D3/aug-cc-pVTZ

A	B	C
0.14774	0.14774	0.14774

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	1.532	0.279	1.532
H7	1.532	1.532	0.279
H8	0.279	1.532	1.532
H9	-1.532	-1.532	0.279
H10	-0.279	-1.532	1.532
H11	-1.532	-0.279	1.532
H12	-1.532	0.279	-1.532
H13	-1.532	1.532	-0.279
H14	-0.279	1.532	-1.532
H15	1.532	-1.532	-0.279
H16	0.279	-1.532	-1.532
H17	1.532	-0.279	-1.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5374	1.5374	1.5374	1.5374	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841
C2	1.5374		2.5106	2.5106	2.5106	1.0956	1.0956	1.0956	3.4753	2.7621	2.7621	3.4753	2.7621	2.7621	2.7621	3.4753	2.7621
C3	1.5374	2.5106		2.5106	2.5106	2.7621	3.4753	2.7621	1.0956	1.0956	1.0956	2.7621	2.7621	3.4753	2.7621	2.7621	3.4753
C4	1.5374	2.5106	2.5106		2.5106	3.4753	2.7621	2.7621	2.7621	3.4753	2.7621	1.0956	1.0956	1.0956	3.4753	2.7621	2.7621
C5	1.5374	2.5106	2.5106	2.5106		2.7621	2.7621	3.4753	2.7621	2.7621	3.4753	2.7621	3.4753	2.7621	1.0956	1.0956	1.0956
H6	2.1841	1.0956	2.7621	3.4753	2.7621		1.7719	1.7719	3.7727	2.5606	3.1139	4.3325	3.7727	3.7727	2.5606	3.7727	3.1139
H7	2.1841	1.0956	3.4753	2.7621	2.7621	1.7719		1.7719	4.3325	3.7727	3.7727	3.7727	3.1139	2.5606	3.1139	3.7727	2.5606
H8	2.1841	1.0956	2.7621	2.7621	3.4753	1.7719	1.7719		3.7727	3.1139	2.5606	3.7727	2.5606	3.1139	3.7727	4.3325	3.7727
H9	2.1841	3.4753	1.0956	2.7621	2.7621	3.7727	4.3325	3.7727		1.7719	1.7719	2.5606	3.1139	3.7727	3.1139	2.5606	3.7727
H10	2.1841	2.7621	1.0956	3.4753	2.7621	2.5606	3.7727	3.1139	1.7719		1.7719	3.7727	3.7727	4.3325	2.5606	3.1139	3.7727
H11	2.1841	2.7621	1.0956	2.7621	3.4753	3.1139	3.7727	2.5606	1.7719	1.7719		3.1139	2.5606	3.7727	3.7727	3.7727	4.3325
H12	2.1841	3.4753	2.7621	1.0956	2.7621	4.3325	3.7727	3.7727	2.5606	3.7727	3.1139		1.7719	1.7719	3.7727	2.5606	3.1139
H13	2.1841	2.7621	2.7621	1.0956	3.4753	3.7727	3.1139	2.5606	3.1139	3.7727	2.5606	1.7719		1.7719	4.3325	3.7727	3.7727
H14	2.1841	2.7621	3.4753	1.0956	2.7621	3.7727	2.5606	3.1139	3.7727	4.3325	3.7727	1.7719	1.7719		3.7727	3.1139	2.5606
H15	2.1841	2.7621	2.7621	3.4753	1.0956	2.5606	3.1139	3.7727	3.1139	2.5606	3.7727	3.7727	4.3325	3.7727		1.7719	1.7719
H16	2.1841	3.4753	2.7621	2.7621	1.0956	3.7727	3.7727	4.3325	2.5606	3.1139	3.7727	2.5606	3.7727	3.1139	1.7719		1.7719
H17	2.1841	2.7621	3.4753	2.7621	1.0956	3.1139	2.5606	3.7727	3.7727	3.7727	4.3325	3.1139	3.7727	2.5606	1.7719	1.7719

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	110.981	C1	C2	H7	110.981
C1	C2	H8	110.981	C1	C3	H9	110.981
C1	C3	H10	110.981	C1	C3	H11	110.981
C1	C4	H12	110.981	C1	C4	H13	110.981
C1	C4	H14	110.981	C1	C5	H15	110.981
C1	C5	H16	110.981	C1	C5	H17	110.981
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	107.920	H6	C2	H8	107.920
H7	C2	H8	107.920	H9	C3	H10	107.920
H9	C3	H11	107.920	H10	C3	H11	107.920
H12	C4	H13	107.920	H12	C4	H14	107.920
H13	C4	H14	107.920	H15	C5	H16	107.920
H15	C5	H17	107.920	H16	C5	H17	107.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.456
2	C	-0.915
3	C	-0.915
4	C	-0.915
5	C	-0.915
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100

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	-35.856	0.000	0.000
y	0.000	-35.856	0.000
z	0.000	0.000	-35.856

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	10.064	0.000	0.000
y	0.000	10.064	0.000
z	0.000	0.000	10.064

<r²> (average value of r²) Å²

<r²>	136.370
(<r²>)^1/2	11.678

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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