CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-197.122943
Energy at 298.15K	-197.136087
HF Energy	-196.352129
Nuclear repulsion energy	199.361197

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2912	0.00
2	A₁	1488	1390	0.00
3	A₁	759	709	0.00
4	A₂	219	204	0.00
5	E	3208	2998	0.00
5	E	3208	2998	0.00
6	E	1550	1448	0.00
6	E	1550	1448	0.00
7	E	1123	1049	0.00
7	E	1123	1049	0.00
8	E	340	318	0.00
8	E	340	318	0.00
9	T₁	3207	2996	0.00
9	T₁	3207	2996	0.00
9	T₁	3207	2996	0.00
10	T₁	1543	1441	0.00
10	T₁	1543	1441	0.00
10	T₁	1543	1441	0.00
11	T₁	989	924	0.00
11	T₁	989	924	0.00
11	T₁	989	924	0.00
12	T₁	297	278	0.00
12	T₁	297	278	0.00
12	T₁	297	278	0.00
13	T₂	3213	3002	73.95
13	T₂	3213	3002	73.95
13	T₂	3213	3002	73.95
14	T₂	3110	2906	29.58
14	T₂	3110	2906	29.58
14	T₂	3110	2906	29.58
15	T₂	1578	1474	7.96
15	T₂	1578	1474	7.96
15	T₂	1578	1474	7.96
16	T₂	1450	1355	6.74
16	T₂	1450	1355	6.74
16	T₂	1450	1355	6.74
17	T₂	1333	1246	2.74
17	T₂	1333	1246	2.74
17	T₂	1333	1246	2.74
18	T₂	977	912	0.65
18	T₂	977	912	0.65
18	T₂	977	912	0.65
19	T₂	424	397	0.06
19	T₂	424	397	0.06
19	T₂	424	397	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36190.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 33816.0 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/6-31G**

A	B	C
0.14977	0.14977	0.14977

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.882	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	1.522	0.274	1.522
H7	1.522	1.522	0.274
H8	0.274	1.522	1.522
H9	-1.522	-1.522	0.274
H10	-0.274	-1.522	1.522
H11	-1.522	-0.274	1.522
H12	-1.522	0.274	-1.522
H13	-1.522	1.522	-0.274
H14	-0.274	1.522	-1.522
H15	1.522	-1.522	-0.274
H16	0.274	-1.522	-1.522
H17	1.522	-0.274	-1.522

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5269	1.5269	1.5269	1.5269	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694
C2	1.5269		2.4935	2.4935	2.4935	1.0901	1.0901	1.0901	3.4526	2.7425	2.7425	3.4526	2.7425	2.7425	2.7425	3.4526	2.7425
C3	1.5269	2.4935		2.4935	2.4935	2.7425	3.4526	2.7425	1.0901	1.0901	1.0901	2.7425	2.7425	3.4526	2.7425	2.7425	3.4526
C4	1.5269	2.4935	2.4935		2.4935	3.4526	2.7425	2.7425	2.7425	3.4526	2.7425	1.0901	1.0901	1.0901	3.4526	2.7425	2.7425
C5	1.5269	2.4935	2.4935	2.4935		2.7425	2.7425	3.4526	2.7425	2.7425	3.4526	2.7425	3.4526	2.7425	1.0901	1.0901	1.0901
H6	2.1694	1.0901	2.7425	3.4526	2.7425		1.7641	1.7641	3.7475	2.5399	3.0924	4.3040	3.7475	3.7475	2.5399	3.7475	3.0924
H7	2.1694	1.0901	3.4526	2.7425	2.7425	1.7641		1.7641	4.3040	3.7475	3.7475	3.7475	3.0924	2.5399	3.0924	3.7475	2.5399
H8	2.1694	1.0901	2.7425	2.7425	3.4526	1.7641	1.7641		3.7475	3.0924	2.5399	3.7475	2.5399	3.0924	3.7475	4.3040	3.7475
H9	2.1694	3.4526	1.0901	2.7425	2.7425	3.7475	4.3040	3.7475		1.7641	1.7641	2.5399	3.0924	3.7475	3.0924	2.5399	3.7475
H10	2.1694	2.7425	1.0901	3.4526	2.7425	2.5399	3.7475	3.0924	1.7641		1.7641	3.7475	3.7475	4.3040	2.5399	3.0924	3.7475
H11	2.1694	2.7425	1.0901	2.7425	3.4526	3.0924	3.7475	2.5399	1.7641	1.7641		3.0924	2.5399	3.7475	3.7475	3.7475	4.3040
H12	2.1694	3.4526	2.7425	1.0901	2.7425	4.3040	3.7475	3.7475	2.5399	3.7475	3.0924		1.7641	1.7641	3.7475	2.5399	3.0924
H13	2.1694	2.7425	2.7425	1.0901	3.4526	3.7475	3.0924	2.5399	3.0924	3.7475	2.5399	1.7641		1.7641	4.3040	3.7475	3.7475
H14	2.1694	2.7425	3.4526	1.0901	2.7425	3.7475	2.5399	3.0924	3.7475	4.3040	3.7475	1.7641	1.7641		3.7475	3.0924	2.5399
H15	2.1694	2.7425	2.7425	3.4526	1.0901	2.5399	3.0924	3.7475	3.0924	2.5399	3.7475	3.7475	4.3040	3.7475		1.7641	1.7641
H16	2.1694	3.4526	2.7425	2.7425	1.0901	3.7475	3.7475	4.3040	2.5399	3.0924	3.7475	2.5399	3.7475	3.0924	1.7641		1.7641
H17	2.1694	2.7425	3.4526	2.7425	1.0901	3.0924	2.5399	3.7475	3.7475	3.7475	4.3040	3.0924	3.7475	2.5399	1.7641	1.7641

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	110.879	C1	C2	H7	110.879
C1	C2	H8	110.879	C1	C3	H9	110.879
C1	C3	H10	110.879	C1	C3	H11	110.879
C1	C4	H12	110.879	C1	C4	H13	110.879
C1	C4	H14	110.879	C1	C5	H15	110.879
C1	C5	H16	110.879	C1	C5	H17	110.879
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	108.027	H6	C2	H8	108.027
H7	C2	H8	108.027	H9	C3	H10	108.027
H9	C3	H11	108.027	H10	C3	H11	108.027
H12	C4	H13	108.027	H12	C4	H14	108.027
H13	C4	H14	108.027	H15	C5	H16	108.027
H15	C5	H17	108.027	H16	C5	H17	108.027

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/6-31G**

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=FULL/6-31G**

States and conformations

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