CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-35.432158
Energy at 298.15K	-35.445203
Nuclear repulsion energy	113.505594

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2929	0.00
2	A₁	1447	1401	0.00
3	A₁	717	695	0.00
4	A₂	241	233	0.00
5	E	3102	3004	0.00
5	E	3102	3004	0.00
6	E	1508	1461	0.00
6	E	1508	1461	0.00
7	E	1095	1060	0.00
7	E	1095	1060	0.00
8	E	327	317	0.00
8	E	327	317	0.00
9	T₁	3097	2999	0.00
9	T₁	3097	2999	0.00
9	T₁	3097	2999	0.00
10	T₁	1499	1452	0.00
10	T₁	1499	1452	0.00
10	T₁	1499	1452	0.00
11	T₁	969	938	0.00
11	T₁	969	938	0.00
11	T₁	969	938	0.00
12	T₁	302	292	0.00
12	T₁	302	292	0.00
12	T₁	302	292	0.00
13	T₂	3110	3012	172.51
13	T₂	3110	3012	172.51
13	T₂	3110	3012	172.51
14	T₂	3015	2920	63.69
14	T₂	3015	2920	63.69
14	T₂	3015	2920	63.69
15	T₂	1531	1483	14.37
15	T₂	1531	1483	14.37
15	T₂	1531	1483	14.37
16	T₂	1413	1369	14.83
16	T₂	1413	1369	14.83
16	T₂	1413	1369	14.83
17	T₂	1289	1249	14.34
17	T₂	1289	1249	14.34
17	T₂	1289	1249	14.34
18	T₂	938	908	1.48
18	T₂	938	908	1.48
18	T₂	938	908	1.48
19	T₂	416	403	0.04
19	T₂	416	403	0.04
19	T₂	416	403	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35115.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34005.4 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 B3LYP/CEP-31G

A	B	C
0.14363	0.14363	0.14363

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.901	0.901	0.901
C3	-0.901	-0.901	0.901
C4	-0.901	0.901	-0.901
C5	0.901	-0.901	-0.901
H6	1.551	0.287	1.551
H7	1.551	1.551	0.287
H8	0.287	1.551	1.551
H9	-1.551	-1.551	0.287
H10	-0.287	-1.551	1.551
H11	-1.551	-0.287	1.551
H12	-1.551	0.287	-1.551
H13	-1.551	1.551	-0.287
H14	-0.287	1.551	-1.551
H15	1.551	-1.551	-0.287
H16	0.287	-1.551	-1.551
H17	1.551	-0.287	-1.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5604	1.5604	1.5604	1.5604	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122
C2	1.5604		2.5481	2.5481	2.5481	1.1055	1.1055	1.1055	3.5214	2.8010	2.8010	3.5214	2.8010	2.8010	2.8010	3.5214	2.8010
C3	1.5604	2.5481		2.5481	2.5481	2.8010	3.5214	2.8010	1.1055	1.1055	1.1055	2.8010	2.8010	3.5214	2.8010	2.8010	3.5214
C4	1.5604	2.5481	2.5481		2.5481	3.5214	2.8010	2.8010	2.8010	3.5214	2.8010	1.1055	1.1055	1.1055	3.5214	2.8010	2.8010
C5	1.5604	2.5481	2.5481	2.5481		2.8010	2.8010	3.5214	2.8010	2.8010	3.5214	2.8010	3.5214	2.8010	1.1055	1.1055	1.1055
H6	2.2122	1.1055	2.8010	3.5214	2.8010		1.7876	1.7876	3.8208	2.5993	3.1547	4.3869	3.8208	3.8208	2.5993	3.8208	3.1547
H7	2.2122	1.1055	3.5214	2.8010	2.8010	1.7876		1.7876	4.3869	3.8208	3.8208	3.8208	3.1547	2.5993	3.1547	3.8208	2.5993
H8	2.2122	1.1055	2.8010	2.8010	3.5214	1.7876	1.7876		3.8208	3.1547	2.5993	3.8208	2.5993	3.1547	3.8208	4.3869	3.8208
H9	2.2122	3.5214	1.1055	2.8010	2.8010	3.8208	4.3869	3.8208		1.7876	1.7876	2.5993	3.1547	3.8208	3.1547	2.5993	3.8208
H10	2.2122	2.8010	1.1055	3.5214	2.8010	2.5993	3.8208	3.1547	1.7876		1.7876	3.8208	3.8208	4.3869	2.5993	3.1547	3.8208
H11	2.2122	2.8010	1.1055	2.8010	3.5214	3.1547	3.8208	2.5993	1.7876	1.7876		3.1547	2.5993	3.8208	3.8208	3.8208	4.3869
H12	2.2122	3.5214	2.8010	1.1055	2.8010	4.3869	3.8208	3.8208	2.5993	3.8208	3.1547		1.7876	1.7876	3.8208	2.5993	3.1547
H13	2.2122	2.8010	2.8010	1.1055	3.5214	3.8208	3.1547	2.5993	3.1547	3.8208	2.5993	1.7876		1.7876	4.3869	3.8208	3.8208
H14	2.2122	2.8010	3.5214	1.1055	2.8010	3.8208	2.5993	3.1547	3.8208	4.3869	3.8208	1.7876	1.7876		3.8208	3.1547	2.5993
H15	2.2122	2.8010	2.8010	3.5214	1.1055	2.5993	3.1547	3.8208	3.1547	2.5993	3.8208	3.8208	4.3869	3.8208		1.7876	1.7876
H16	2.2122	3.5214	2.8010	2.8010	1.1055	3.8208	3.8208	4.3869	2.5993	3.1547	3.8208	2.5993	3.8208	3.1547	1.7876		1.7876
H17	2.2122	2.8010	3.5214	2.8010	1.1055	3.1547	2.5993	3.8208	3.8208	3.8208	4.3869	3.1547	3.8208	2.5993	1.7876	1.7876

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	111.005	C1	C2	H7	111.005
C1	C2	H8	111.005	C1	C3	H9	111.005
C1	C3	H10	111.005	C1	C3	H11	111.005
C1	C4	H12	111.005	C1	C4	H13	111.005
C1	C4	H14	111.005	C1	C5	H15	111.005
C1	C5	H16	111.005	C1	C5	H17	111.005
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	107.895	H6	C2	H8	107.895
H7	C2	H8	107.895	H9	C3	H10	107.895
H9	C3	H11	107.895	H10	C3	H11	107.895
H12	C4	H13	107.895	H12	C4	H14	107.895
H13	C4	H14	107.895	H15	C5	H16	107.895
H15	C5	H17	107.895	H16	C5	H17	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.297
2	C	-0.510
3	C	-0.510
4	C	-0.510
5	C	-0.510
6	H	0.145
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145

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	-34.862	0.000	0.000
y	0.000	-34.862	0.000
z	0.000	0.000	-34.862

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	7.940	0.000	0.000
y	0.000	7.940	0.000
z	0.000	0.000	7.940

<r²> (average value of r²) Å²

<r²>	119.454
(<r²>)^1/2	10.930

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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