CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-196.709101
Energy at 298.15K	-196.722426
Nuclear repulsion energy	197.338362

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2939	0.00
2	A₁	1482	1430	0.00
3	A₁	721	696	0.00
4	A₂	274	264	0.00
5	E	3103	2994	0.00
5	E	3103	2994	0.00
6	E	1561	1506	0.00
6	E	1561	1506	0.00
7	E	1131	1091	0.00
7	E	1131	1091	0.00
8	E	345	333	0.00
8	E	345	333	0.00
9	T₁	3102	2993	0.00
9	T₁	3102	2993	0.00
9	T₁	3102	2993	0.00
10	T₁	1553	1499	0.00
10	T₁	1553	1499	0.00
10	T₁	1553	1499	0.00
11	T₁	1008	972	0.00
11	T₁	1008	972	0.00
11	T₁	1008	972	0.00
12	T₁	327	316	0.00
12	T₁	327	316	0.00
12	T₁	327	316	0.00
13	T₂	3109	3000	77.21
13	T₂	3109	3000	77.21
13	T₂	3109	3000	77.21
14	T₂	3037	2931	31.09
14	T₂	3037	2931	31.09
14	T₂	3037	2931	31.09
15	T₂	1587	1531	11.90
15	T₂	1587	1531	11.90
15	T₂	1587	1531	11.90
16	T₂	1449	1398	11.05
16	T₂	1449	1398	11.05
16	T₂	1449	1398	11.05
17	T₂	1300	1254	9.96
17	T₂	1300	1254	9.96
17	T₂	1300	1254	9.96
18	T₂	940	907	1.09
18	T₂	940	907	1.09
18	T₂	940	907	1.09
19	T₂	425	410	0.02
19	T₂	425	410	0.02
19	T₂	425	410	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35653.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34401.8 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 B3LYP/3-21G

A	B	C
0.14650	0.14650	0.14650

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

Geometric Data calculated at B3LYP/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.893	0.893	0.893
C3	-0.893	-0.893	0.893
C4	-0.893	0.893	-0.893
C5	0.893	-0.893	-0.893
H6	1.534	0.276	1.534
H7	1.534	1.534	0.276
H8	0.276	1.534	1.534
H9	-1.534	-1.534	0.276
H10	-0.276	-1.534	1.534
H11	-1.534	-0.276	1.534
H12	-1.534	0.276	-1.534
H13	-1.534	1.534	-0.276
H14	-0.276	1.534	-1.534
H15	1.534	-1.534	-0.276
H16	0.276	-1.534	-1.534
H17	1.534	-0.276	-1.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5463	1.5463	1.5463	1.5463	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870	2.1870
C2	1.5463		2.5250	2.5250	2.5250	1.0967	1.0967	1.0967	3.4870	2.7689	2.7689	3.4870	2.7689	2.7689	2.7689	3.4870	2.7689
C3	1.5463	2.5250		2.5250	2.5250	2.7689	3.4870	2.7689	1.0967	1.0967	1.0967	2.7689	2.7689	3.4870	2.7689	2.7689	3.4870
C4	1.5463	2.5250	2.5250		2.5250	3.4870	2.7689	2.7689	2.7689	3.4870	2.7689	1.0967	1.0967	1.0967	3.4870	2.7689	2.7689
C5	1.5463	2.5250	2.5250	2.5250		2.7689	2.7689	3.4870	2.7689	2.7689	3.4870	2.7689	3.4870	2.7689	1.0967	1.0967	1.0967
H6	2.1870	1.0967	2.7689	3.4870	2.7689		1.7790	1.7790	3.7779	2.5600	3.1174	4.3390	3.7779	3.7779	2.5600	3.7779	3.1174
H7	2.1870	1.0967	3.4870	2.7689	2.7689	1.7790		1.7790	4.3390	3.7779	3.7779	3.7779	3.1174	2.5600	3.1174	3.7779	2.5600
H8	2.1870	1.0967	2.7689	2.7689	3.4870	1.7790	1.7790		3.7779	3.1174	2.5600	3.7779	2.5600	3.1174	3.7779	4.3390	3.7779
H9	2.1870	3.4870	1.0967	2.7689	2.7689	3.7779	4.3390	3.7779		1.7790	1.7790	2.5600	3.1174	3.7779	3.1174	2.5600	3.7779
H10	2.1870	2.7689	1.0967	3.4870	2.7689	2.5600	3.7779	3.1174	1.7790		1.7790	3.7779	3.7779	4.3390	2.5600	3.1174	3.7779
H11	2.1870	2.7689	1.0967	2.7689	3.4870	3.1174	3.7779	2.5600	1.7790	1.7790		3.1174	2.5600	3.7779	3.7779	3.7779	4.3390
H12	2.1870	3.4870	2.7689	1.0967	2.7689	4.3390	3.7779	3.7779	2.5600	3.7779	3.1174		1.7790	1.7790	3.7779	2.5600	3.1174
H13	2.1870	2.7689	2.7689	1.0967	3.4870	3.7779	3.1174	2.5600	3.1174	3.7779	2.5600	1.7790		1.7790	4.3390	3.7779	3.7779
H14	2.1870	2.7689	3.4870	1.0967	2.7689	3.7779	2.5600	3.1174	3.7779	4.3390	3.7779	1.7790	1.7790		3.7779	3.1174	2.5600
H15	2.1870	2.7689	2.7689	3.4870	1.0967	2.5600	3.1174	3.7779	3.1174	2.5600	3.7779	3.7779	4.3390	3.7779		1.7790	1.7790
H16	2.1870	3.4870	2.7689	2.7689	1.0967	3.7779	3.7779	4.3390	2.5600	3.1174	3.7779	2.5600	3.7779	3.1174	1.7790		1.7790
H17	2.1870	2.7689	3.4870	2.7689	1.0967	3.1174	2.5600	3.7779	3.7779	3.7779	4.3390	3.1174	3.7779	2.5600	1.7790	1.7790

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	110.526	C1	C2	H7	110.526
C1	C2	H8	110.526	C1	C3	H9	110.526
C1	C3	H10	110.526	C1	C3	H11	110.526
C1	C4	H12	110.526	C1	C4	H13	110.526
C1	C4	H14	110.526	C1	C5	H15	110.526
C1	C5	H16	110.526	C1	C5	H17	110.526
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	108.396	H6	C2	H8	108.396
H7	C2	H8	108.396	H9	C3	H10	108.396
H9	C3	H11	108.396	H10	C3	H11	108.396
H12	C4	H13	108.396	H12	C4	H14	108.396
H13	C4	H14	108.396	H15	C5	H16	108.396
H15	C5	H17	108.396	H16	C5	H17	108.396

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.164	0.638
2	C	-0.499	-0.509
3	C	-0.499	-0.535
4	C	-0.499	-0.535
5	C	-0.499	-0.509
6	H	0.180	0.117
7	H	0.180	0.117
8	H	0.180	0.119
9	H	0.180	0.125
10	H	0.180	0.124
11	H	0.180	0.124
12	H	0.180	0.124
13	H	0.180	0.125
14	H	0.180	0.124
15	H	0.180	0.117
16	H	0.180	0.119
17	H	0.180	0.117

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	0.005	0.000	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.048	0.000	0.000
y	0.000	-35.048	0.000
z	0.000	0.000	-35.048

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	7.553	0.000	0.000
y	0.000	7.553	0.000
z	0.000	0.000	7.553

<r²> (average value of r²) Å²

<r²>	136.668
(<r²>)^1/2	11.690

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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