CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-197.130365
Energy at 298.15K	-197.143432
HF Energy	-196.353582
Nuclear repulsion energy	199.202469

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2915	0.00
2	A₁	1475	1385	0.00
3	A₁	756	710	0.00
4	A₂	203	191	0.00
5	E	3193	2999	0.00
5	E	3193	2999	0.00
6	E	1531	1437	0.00
6	E	1531	1437	0.00
7	E	1115	1047	0.00
7	E	1115	1047	0.00
8	E	338	318	0.00
8	E	338	318	0.00
9	T₁	3192	2998	0.00
9	T₁	3192	2998	0.00
9	T₁	3192	2998	0.00
10	T₁	1523	1430	0.00
10	T₁	1523	1430	0.00
10	T₁	1523	1430	0.00
11	T₁	983	923	0.00
11	T₁	983	923	0.00
11	T₁	983	923	0.00
12	T₁	286	268	0.00
12	T₁	286	268	0.00
12	T₁	286	268	0.00
13	T₂	3198	3003	82.41
13	T₂	3198	3003	82.41
13	T₂	3198	3003	82.41
14	T₂	3096	2908	41.38
14	T₂	3096	2908	41.38
14	T₂	3096	2908	41.38
15	T₂	1559	1464	12.65
15	T₂	1559	1464	12.65
15	T₂	1559	1464	12.65
16	T₂	1437	1349	10.88
16	T₂	1437	1349	10.88
16	T₂	1437	1349	10.88
17	T₂	1321	1241	2.06
17	T₂	1321	1241	2.06
17	T₂	1321	1241	2.06
18	T₂	971	912	0.18
18	T₂	971	912	0.18
18	T₂	971	912	0.18
19	T₂	424	398	0.24
19	T₂	424	398	0.24
19	T₂	424	398	0.24

Unscaled Zero Point Vibrational Energy (zpe) 35928.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 33744.0 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=FULL/6-31+G**

A	B	C
0.14954	0.14954	0.14954

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

Geometric Data calculated at MP2=FULL/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	0.882	0.882	0.882
C3	-0.882	-0.882	0.882
C4	-0.882	0.882	-0.882
C5	0.882	-0.882	-0.882
H6	1.523	0.274	1.523
H7	1.523	1.523	0.274
H8	0.274	1.523	1.523
H9	-1.523	-1.523	0.274
H10	-0.274	-1.523	1.523
H11	-1.523	-0.274	1.523
H12	-1.523	0.274	-1.523
H13	-1.523	1.523	-0.274
H14	-0.274	1.523	-1.523
H15	1.523	-1.523	-0.274
H16	0.274	-1.523	-1.523
H17	1.523	-0.274	-1.523

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5282	1.5282	1.5282	1.5282	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709	2.1709
C2	1.5282		2.4955	2.4955	2.4955	1.0911	1.0911	1.0911	3.4553	2.7444	2.7444	3.4553	2.7444	2.7444	2.7444	3.4553	2.7444
C3	1.5282	2.4955		2.4955	2.4955	2.7444	3.4553	2.7444	1.0911	1.0911	1.0911	2.7444	2.7444	3.4553	2.7444	2.7444	3.4553
C4	1.5282	2.4955	2.4955		2.4955	3.4553	2.7444	2.7444	2.7444	3.4553	2.7444	1.0911	1.0911	1.0911	3.4553	2.7444	2.7444
C5	1.5282	2.4955	2.4955	2.4955		2.7444	2.7444	3.4553	2.7444	2.7444	3.4553	2.7444	3.4553	2.7444	1.0911	1.0911	1.0911
H6	2.1709	1.0911	2.7444	3.4553	2.7444		1.7660	1.7660	3.7501	2.5411	3.0945	4.3071	3.7501	3.7501	2.5411	3.7501	3.0945
H7	2.1709	1.0911	3.4553	2.7444	2.7444	1.7660		1.7660	4.3071	3.7501	3.7501	3.7501	3.0945	2.5411	3.0945	3.7501	2.5411
H8	2.1709	1.0911	2.7444	2.7444	3.4553	1.7660	1.7660		3.7501	3.0945	2.5411	3.7501	2.5411	3.0945	3.7501	4.3071	3.7501
H9	2.1709	3.4553	1.0911	2.7444	2.7444	3.7501	4.3071	3.7501		1.7660	1.7660	2.5411	3.0945	3.7501	3.0945	2.5411	3.7501
H10	2.1709	2.7444	1.0911	3.4553	2.7444	2.5411	3.7501	3.0945	1.7660		1.7660	3.7501	3.7501	4.3071	2.5411	3.0945	3.7501
H11	2.1709	2.7444	1.0911	2.7444	3.4553	3.0945	3.7501	2.5411	1.7660	1.7660		3.0945	2.5411	3.7501	3.7501	3.7501	4.3071
H12	2.1709	3.4553	2.7444	1.0911	2.7444	4.3071	3.7501	3.7501	2.5411	3.7501	3.0945		1.7660	1.7660	3.7501	2.5411	3.0945
H13	2.1709	2.7444	2.7444	1.0911	3.4553	3.7501	3.0945	2.5411	3.0945	3.7501	2.5411	1.7660		1.7660	4.3071	3.7501	3.7501
H14	2.1709	2.7444	3.4553	1.0911	2.7444	3.7501	2.5411	3.0945	3.7501	4.3071	3.7501	1.7660	1.7660		3.7501	3.0945	2.5411
H15	2.1709	2.7444	2.7444	3.4553	1.0911	2.5411	3.0945	3.7501	3.0945	2.5411	3.7501	3.7501	4.3071	3.7501		1.7660	1.7660
H16	2.1709	3.4553	2.7444	2.7444	1.0911	3.7501	3.7501	4.3071	2.5411	3.0945	3.7501	2.5411	3.7501	3.0945	1.7660		1.7660
H17	2.1709	2.7444	3.4553	2.7444	1.0911	3.0945	2.5411	3.7501	3.7501	3.7501	4.3071	3.0945	3.7501	2.5411	1.7660	1.7660

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	110.853	C1	C2	H7	110.853
C1	C2	H8	110.853	C1	C3	H9	110.853
C1	C3	H10	110.853	C1	C3	H11	110.853
C1	C4	H12	110.853	C1	C4	H13	110.853
C1	C4	H14	110.853	C1	C5	H15	110.853
C1	C5	H16	110.853	C1	C5	H17	110.853
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	108.054	H6	C2	H8	108.054
H7	C2	H8	108.054	H9	C3	H10	108.054
H9	C3	H11	108.054	H10	C3	H11	108.054
H12	C4	H13	108.054	H12	C4	H14	108.054
H13	C4	H14	108.054	H15	C5	H16	108.054
H15	C5	H17	108.054	H16	C5	H17	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

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