CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-196.274012
Energy at 298.15K	-196.287290
Nuclear repulsion energy	197.974367

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	2874	0.00
2	A₁	1587	1428	0.00
3	A₁	767	690	0.00
4	A₂	203	183	0.00
5	E	3262	2935	0.00
5	E	3262	2935	0.00
6	E	1640	1476	0.00
6	E	1640	1476	0.00
7	E	1197	1077	0.00
7	E	1197	1077	0.00
8	E	352	316	0.00
8	E	352	316	0.00
9	T₁	3258	2932	0.00
9	T₁	3258	2932	0.00
9	T₁	3258	2932	0.00
10	T₁	1632	1469	0.00
10	T₁	1632	1469	0.00
10	T₁	1632	1469	0.00
11	T₁	1063	957	0.00
11	T₁	1063	957	0.00
11	T₁	1063	957	0.00
12	T₁	287	258	0.00
12	T₁	287	258	0.00
12	T₁	287	258	0.00
13	T₂	3272	2945	166.71
13	T₂	3272	2945	166.71
13	T₂	3272	2945	166.71
14	T₂	3179	2861	68.30
14	T₂	3179	2861	68.30
14	T₂	3179	2861	68.30
15	T₂	1661	1495	17.33
15	T₂	1661	1495	17.33
15	T₂	1661	1495	17.33
16	T₂	1553	1398	14.94
16	T₂	1553	1398	14.94
16	T₂	1553	1398	14.94
17	T₂	1411	1270	8.68
17	T₂	1411	1270	8.68
17	T₂	1411	1270	8.68
18	T₂	1008	907	0.54
18	T₂	1008	907	0.54
18	T₂	1008	907	0.54
19	T₂	451	405	0.00
19	T₂	451	405	0.00
19	T₂	451	405	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37488.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33735.9 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 HF/LANL2DZ

A	B	C
0.14703	0.14703	0.14703

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

Geometric Data calculated at HF/LANL2DZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.891	0.891	0.891
C3	-0.891	-0.891	0.891
C4	-0.891	0.891	-0.891
C5	0.891	-0.891	-0.891
H6	1.530	0.288	1.530
H7	1.530	1.530	0.288
H8	0.288	1.530	1.530
H9	-1.530	-1.530	0.288
H10	-0.288	-1.530	1.530
H11	-1.530	-0.288	1.530
H12	-1.530	0.288	-1.530
H13	-1.530	1.530	-0.288
H14	-0.288	1.530	-1.530
H15	1.530	-1.530	-0.288
H16	0.288	-1.530	-1.530
H17	1.530	-0.288	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5436	1.5436	1.5436	1.5436	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826
C2	1.5436		2.5207	2.5207	2.5207	1.0859	1.0859	1.0859	3.4765	2.7677	2.7677	3.4765	2.7677	2.7677	2.7677	3.4765	2.7677
C3	1.5436	2.5207		2.5207	2.5207	2.7677	3.4765	2.7677	1.0859	1.0859	1.0859	2.7677	2.7677	3.4765	2.7677	2.7677	3.4765
C4	1.5436	2.5207	2.5207		2.5207	3.4765	2.7677	2.7677	2.7677	3.4765	2.7677	1.0859	1.0859	1.0859	3.4765	2.7677	2.7677
C5	1.5436	2.5207	2.5207	2.5207		2.7677	2.7677	3.4765	2.7677	2.7677	3.4765	2.7677	3.4765	2.7677	1.0859	1.0859	1.0859
H6	2.1826	1.0859	2.7677	3.4765	2.7677		1.7559	1.7559	3.7693	2.5710	3.1134	4.3269	3.7693	3.7693	2.5710	3.7693	3.1134
H7	2.1826	1.0859	3.4765	2.7677	2.7677	1.7559		1.7559	4.3269	3.7693	3.7693	3.7693	3.1134	2.5710	3.1134	3.7693	2.5710
H8	2.1826	1.0859	2.7677	2.7677	3.4765	1.7559	1.7559		3.7693	3.1134	2.5710	3.7693	2.5710	3.1134	3.7693	4.3269	3.7693
H9	2.1826	3.4765	1.0859	2.7677	2.7677	3.7693	4.3269	3.7693		1.7559	1.7559	2.5710	3.1134	3.7693	3.1134	2.5710	3.7693
H10	2.1826	2.7677	1.0859	3.4765	2.7677	2.5710	3.7693	3.1134	1.7559		1.7559	3.7693	3.7693	4.3269	2.5710	3.1134	3.7693
H11	2.1826	2.7677	1.0859	2.7677	3.4765	3.1134	3.7693	2.5710	1.7559	1.7559		3.1134	2.5710	3.7693	3.7693	3.7693	4.3269
H12	2.1826	3.4765	2.7677	1.0859	2.7677	4.3269	3.7693	3.7693	2.5710	3.7693	3.1134		1.7559	1.7559	3.7693	2.5710	3.1134
H13	2.1826	2.7677	2.7677	1.0859	3.4765	3.7693	3.1134	2.5710	3.1134	3.7693	2.5710	1.7559		1.7559	4.3269	3.7693	3.7693
H14	2.1826	2.7677	3.4765	1.0859	2.7677	3.7693	2.5710	3.1134	3.7693	4.3269	3.7693	1.7559	1.7559		3.7693	3.1134	2.5710
H15	2.1826	2.7677	2.7677	3.4765	1.0859	2.5710	3.1134	3.7693	3.1134	2.5710	3.7693	3.7693	4.3269	3.7693		1.7559	1.7559
H16	2.1826	3.4765	2.7677	2.7677	1.0859	3.7693	3.7693	4.3269	2.5710	3.1134	3.7693	2.5710	3.7693	3.1134	1.7559		1.7559
H17	2.1826	2.7677	3.4765	2.7677	1.0859	3.1134	2.5710	3.7693	3.7693	3.7693	4.3269	3.1134	3.7693	2.5710	1.7559	1.7559

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	111.004	C1	C2	H7	111.004
C1	C2	H8	111.004	C1	C3	H9	111.004
C1	C3	H10	111.004	C1	C3	H11	111.004
C1	C4	H12	111.004	C1	C4	H13	111.004
C1	C4	H14	111.004	C1	C5	H15	111.004
C1	C5	H16	111.004	C1	C5	H17	111.004
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	107.896	H6	C2	H8	107.896
H7	C2	H8	107.896	H9	C3	H10	107.896
H9	C3	H11	107.896	H10	C3	H11	107.896
H12	C4	H13	107.896	H12	C4	H14	107.896
H13	C4	H14	107.896	H15	C5	H16	107.896
H15	C5	H17	107.896	H16	C5	H17	107.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.241
2	C	-0.564
3	C	-0.564
4	C	-0.564
5	C	-0.564
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168

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	-35.756	0.000	0.000
y	0.000	-35.756	0.000
z	0.000	0.000	-35.756

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	7.590	0.000	0.000
y	0.000	7.590	0.000
z	0.000	0.000	7.590

<r²> (average value of r²) Å²

<r²>	136.683
(<r²>)^1/2	11.691

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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