CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-196.722000
Energy at 298.15K	-196.735074
Nuclear repulsion energy	196.713091

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2914	0.00
2	A₁	1501	1436	0.00
3	A₁	736	704	0.00
4	A₂	212	203	0.00
5	E	3125	2990	0.00
5	E	3125	2990	0.00
6	E	1565	1497	0.00
6	E	1565	1497	0.00
7	E	1134	1085	0.00
7	E	1134	1085	0.00
8	E	342	327	0.00
8	E	342	327	0.00
9	T₁	3123	2988	0.00
9	T₁	3123	2988	0.00
9	T₁	3123	2988	0.00
10	T₁	1556	1489	0.00
10	T₁	1556	1489	0.00
10	T₁	1556	1489	0.00
11	T₁	1004	961	0.00
11	T₁	1004	961	0.00
11	T₁	1004	961	0.00
12	T₁	278	266	0.00
12	T₁	278	266	0.00
12	T₁	278	266	0.00
13	T₂	3131	2996	91.81
13	T₂	3131	2996	91.81
13	T₂	3131	2996	91.81
14	T₂	3038	2907	36.07
14	T₂	3038	2907	36.07
14	T₂	3038	2907	36.07
15	T₂	1584	1516	10.45
15	T₂	1584	1516	10.45
15	T₂	1584	1516	10.45
16	T₂	1465	1402	8.41
16	T₂	1465	1402	8.41
16	T₂	1465	1402	8.41
17	T₂	1330	1272	4.86
17	T₂	1330	1272	4.86
17	T₂	1330	1272	4.86
18	T₂	954	913	0.46
18	T₂	954	913	0.46
18	T₂	954	913	0.46
19	T₂	430	411	0.03
19	T₂	430	411	0.03
19	T₂	430	411	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35749.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34205.2 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 MP2/6-31G

A	B	C
0.14560	0.14560	0.14560

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

Geometric Data calculated at MP2/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.895	0.895	0.895
C3	-0.895	-0.895	0.895
C4	-0.895	0.895	-0.895
C5	0.895	-0.895	-0.895
H6	1.540	0.278	1.540
H7	1.540	1.540	0.278
H8	0.278	1.540	1.540
H9	-1.540	-1.540	0.278
H10	-0.278	-1.540	1.540
H11	-1.540	-0.278	1.540
H12	-1.540	0.278	-1.540
H13	-1.540	1.540	-0.278
H14	-0.278	1.540	-1.540
H15	1.540	-1.540	-0.278
H16	0.278	-1.540	-1.540
H17	1.540	-0.278	-1.540

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5505	1.5505	1.5505	1.5505	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952
C2	1.5505		2.5319	2.5319	2.5319	1.1007	1.1007	1.1007	3.4983	2.7787	2.7787	3.4983	2.7787	2.7787	2.7787	3.4983	2.7787
C3	1.5505	2.5319		2.5319	2.5319	2.7787	3.4983	2.7787	1.1007	1.1007	1.1007	2.7787	2.7787	3.4983	2.7787	2.7787	3.4983
C4	1.5505	2.5319	2.5319		2.5319	3.4983	2.7787	2.7787	2.7787	3.4983	2.7787	1.1007	1.1007	1.1007	3.4983	2.7787	2.7787
C5	1.5505	2.5319	2.5319	2.5319		2.7787	2.7787	3.4983	2.7787	2.7787	3.4983	2.7787	3.4983	2.7787	1.1007	1.1007	1.1007
H6	2.1952	1.1007	2.7787	3.4983	2.7787		1.7840	1.7840	3.7921	2.5710	3.1294	4.3551	3.7921	3.7921	2.5710	3.7921	3.1294
H7	2.1952	1.1007	3.4983	2.7787	2.7787	1.7840		1.7840	4.3551	3.7921	3.7921	3.7921	3.1294	2.5710	3.1294	3.7921	2.5710
H8	2.1952	1.1007	2.7787	2.7787	3.4983	1.7840	1.7840		3.7921	3.1294	2.5710	3.7921	2.5710	3.1294	3.7921	4.3551	3.7921
H9	2.1952	3.4983	1.1007	2.7787	2.7787	3.7921	4.3551	3.7921		1.7840	1.7840	2.5710	3.1294	3.7921	3.1294	2.5710	3.7921
H10	2.1952	2.7787	1.1007	3.4983	2.7787	2.5710	3.7921	3.1294	1.7840		1.7840	3.7921	3.7921	4.3551	2.5710	3.1294	3.7921
H11	2.1952	2.7787	1.1007	2.7787	3.4983	3.1294	3.7921	2.5710	1.7840	1.7840		3.1294	2.5710	3.7921	3.7921	3.7921	4.3551
H12	2.1952	3.4983	2.7787	1.1007	2.7787	4.3551	3.7921	3.7921	2.5710	3.7921	3.1294		1.7840	1.7840	3.7921	2.5710	3.1294
H13	2.1952	2.7787	2.7787	1.1007	3.4983	3.7921	3.1294	2.5710	3.1294	3.7921	2.5710	1.7840		1.7840	4.3551	3.7921	3.7921
H14	2.1952	2.7787	3.4983	1.1007	2.7787	3.7921	2.5710	3.1294	3.7921	4.3551	3.7921	1.7840	1.7840		3.7921	3.1294	2.5710
H15	2.1952	2.7787	2.7787	3.4983	1.1007	2.5710	3.1294	3.7921	3.1294	2.5710	3.7921	3.7921	4.3551	3.7921		1.7840	1.7840
H16	2.1952	3.4983	2.7787	2.7787	1.1007	3.7921	3.7921	4.3551	2.5710	3.1294	3.7921	2.5710	3.7921	3.1294	1.7840		1.7840
H17	2.1952	2.7787	3.4983	2.7787	1.1007	3.1294	2.5710	3.7921	3.7921	3.7921	4.3551	3.1294	3.7921	2.5710	1.7840	1.7840

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	110.646	C1	C2	H7	110.646
C1	C2	H8	110.646	C1	C3	H9	110.646
C1	C3	H10	110.646	C1	C3	H11	110.646
C1	C4	H12	110.646	C1	C4	H13	110.646
C1	C4	H14	110.646	C1	C5	H15	110.646
C1	C5	H16	110.646	C1	C5	H17	110.646
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	108.271	H6	C2	H8	108.271
H7	C2	H8	108.271	H9	C3	H10	108.271
H9	C3	H11	108.271	H10	C3	H11	108.271
H12	C4	H13	108.271	H12	C4	H14	108.271
H13	C4	H14	108.271	H15	C5	H16	108.271
H15	C5	H17	108.271	H16	C5	H17	108.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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