CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-196.691332
Energy at 298.15K	-196.704449
Nuclear repulsion energy	199.281057

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2922	0.00
2	A₁	1369	1349	0.00
3	A₁	752	740	0.00
4	A₂	259	255	0.00
5	E	3052	3006	0.00
5	E	3052	3006	0.00
6	E	1421	1400	0.00
6	E	1421	1400	0.00
7	E	1046	1030	0.00
7	E	1046	1030	0.00
8	E	333	328	0.00
8	E	333	328	0.00
9	T₁	3051	3005	0.00
9	T₁	3051	3005	0.00
9	T₁	3051	3005	0.00
10	T₁	1411	1390	0.00
10	T₁	1411	1390	0.00
10	T₁	1411	1390	0.00
11	T₁	922	908	0.00
11	T₁	922	908	0.00
11	T₁	922	908	0.00
12	T₁	330	325	0.00
12	T₁	330	325	0.00
12	T₁	330	325	0.00
13	T₂	3052	3006	62.37
13	T₂	3052	3006	62.37
13	T₂	3052	3006	62.37
14	T₂	2962	2918	40.19
14	T₂	2962	2918	40.19
14	T₂	2962	2918	40.19
15	T₂	1458	1436	18.25
15	T₂	1458	1436	18.25
15	T₂	1458	1436	18.25
16	T₂	1332	1312	27.06
16	T₂	1332	1312	27.06
16	T₂	1332	1312	27.06
17	T₂	1255	1236	2.26
17	T₂	1255	1236	2.26
17	T₂	1255	1236	2.26
18	T₂	938	924	1.44
18	T₂	938	924	1.44
18	T₂	938	924	1.44
19	T₂	413	407	0.12
19	T₂	413	407	0.12
19	T₂	413	407	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34211.1 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 33697.9 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 LSDA/6-31+G**

A	B	C
0.15048	0.15048	0.15048

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.877	0.877	0.877
C3	-0.877	-0.877	0.877
C4	-0.877	0.877	-0.877
C5	0.877	-0.877	-0.877
H6	1.527	0.264	1.527
H7	1.527	1.527	0.264
H8	0.264	1.527	1.527
H9	-1.527	-1.527	0.264
H10	-0.264	-1.527	1.527
H11	-1.527	-0.264	1.527
H12	-1.527	0.264	-1.527
H13	-1.527	1.527	-0.264
H14	-0.264	1.527	-1.527
H15	1.527	-1.527	-0.264
H16	0.264	-1.527	-1.527
H17	1.527	-0.264	-1.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5191	1.5191	1.5191	1.5191	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762	2.1762
C2	1.5191		2.4807	2.4807	2.4807	1.1053	1.1053	1.1053	3.4552	2.7398	2.7398	3.4552	2.7398	2.7398	2.7398	3.4552	2.7398
C3	1.5191	2.4807		2.4807	2.4807	2.7398	3.4552	2.7398	1.1053	1.1053	1.1053	2.7398	2.7398	3.4552	2.7398	2.7398	3.4552
C4	1.5191	2.4807	2.4807		2.4807	3.4552	2.7398	2.7398	2.7398	3.4552	2.7398	1.1053	1.1053	1.1053	3.4552	2.7398	2.7398
C5	1.5191	2.4807	2.4807	2.4807		2.7398	2.7398	3.4552	2.7398	2.7398	3.4552	2.7398	3.4552	2.7398	1.1053	1.1053	1.1053
H6	2.1762	1.1053	2.7398	3.4552	2.7398		1.7866	1.7866	3.7600	2.5335	3.1001	4.3202	3.7600	3.7600	2.5335	3.7600	3.1001
H7	2.1762	1.1053	3.4552	2.7398	2.7398	1.7866		1.7866	4.3202	3.7600	3.7600	3.7600	3.1001	2.5335	3.1001	3.7600	2.5335
H8	2.1762	1.1053	2.7398	2.7398	3.4552	1.7866	1.7866		3.7600	3.1001	2.5335	3.7600	2.5335	3.1001	3.7600	4.3202	3.7600
H9	2.1762	3.4552	1.1053	2.7398	2.7398	3.7600	4.3202	3.7600		1.7866	1.7866	2.5335	3.1001	3.7600	3.1001	2.5335	3.7600
H10	2.1762	2.7398	1.1053	3.4552	2.7398	2.5335	3.7600	3.1001	1.7866		1.7866	3.7600	3.7600	4.3202	2.5335	3.1001	3.7600
H11	2.1762	2.7398	1.1053	2.7398	3.4552	3.1001	3.7600	2.5335	1.7866	1.7866		3.1001	2.5335	3.7600	3.7600	3.7600	4.3202
H12	2.1762	3.4552	2.7398	1.1053	2.7398	4.3202	3.7600	3.7600	2.5335	3.7600	3.1001		1.7866	1.7866	3.7600	2.5335	3.1001
H13	2.1762	2.7398	2.7398	1.1053	3.4552	3.7600	3.1001	2.5335	3.1001	3.7600	2.5335	1.7866		1.7866	4.3202	3.7600	3.7600
H14	2.1762	2.7398	3.4552	1.1053	2.7398	3.7600	2.5335	3.1001	3.7600	4.3202	3.7600	1.7866	1.7866		3.7600	3.1001	2.5335
H15	2.1762	2.7398	2.7398	3.4552	1.1053	2.5335	3.1001	3.7600	3.1001	2.5335	3.7600	3.7600	4.3202	3.7600		1.7866	1.7866
H16	2.1762	3.4552	2.7398	2.7398	1.1053	3.7600	3.7600	4.3202	2.5335	3.1001	3.7600	2.5335	3.7600	3.1001	1.7866		1.7866
H17	2.1762	2.7398	3.4552	2.7398	1.1053	3.1001	2.5335	3.7600	3.7600	3.7600	4.3202	3.1001	3.7600	2.5335	1.7866	1.7866

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	111.054	C1	C2	H7	111.054
C1	C2	H8	111.054	C1	C3	H9	111.054
C1	C3	H10	111.054	C1	C3	H11	111.054
C1	C4	H12	111.054	C1	C4	H13	111.054
C1	C4	H14	111.054	C1	C5	H15	111.054
C1	C5	H16	111.054	C1	C5	H17	111.054
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	107.844	H6	C2	H8	107.844
H7	C2	H8	107.844	H9	C3	H10	107.844
H9	C3	H11	107.844	H10	C3	H11	107.844
H12	C4	H13	107.844	H12	C4	H14	107.844
H13	C4	H14	107.844	H15	C5	H16	107.844
H15	C5	H17	107.844	H16	C5	H17	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.501
3	C	-0.501
4	C	-0.501
5	C	-0.501
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185
16	H	0.185
17	H	0.185

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	-36.057	0.000	0.000
y	0.000	-36.057	0.000
z	0.000	0.000	-36.057

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	9.658	0.000	0.000
y	0.000	9.658	0.000
z	0.000	0.000	9.658

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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