CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-195.722833
Energy at 298.15K	-195.736026
HF Energy	-195.255414
Nuclear repulsion energy	197.188898

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2919	0.00
2	A₁	1510	1437	0.00
3	A₁	720	685	0.00
4	A₂	248	236	0.00
5	E	3138	2985	0.00
5	E	3138	2985	0.00
6	E	1591	1514	0.00
6	E	1591	1514	0.00
7	E	1148	1092	0.00
7	E	1148	1092	0.00
8	E	345	328	0.00
8	E	345	328	0.00
9	T₁	3136	2984	0.00
9	T₁	3136	2984	0.00
9	T₁	3136	2984	0.00
10	T₁	1584	1507	0.00
10	T₁	1584	1507	0.00
10	T₁	1584	1507	0.00
11	T₁	1023	973	0.00
11	T₁	1023	973	0.00
11	T₁	1023	973	0.00
12	T₁	297	282	0.00
12	T₁	297	282	0.00
12	T₁	297	282	0.00
13	T₂	3144	2991	70.04
13	T₂	3144	2991	70.04
13	T₂	3144	2991	70.04
14	T₂	3062	2913	25.29
14	T₂	3062	2913	25.29
14	T₂	3062	2913	25.29
15	T₂	1612	1534	10.77
15	T₂	1612	1534	10.77
15	T₂	1612	1534	10.77
16	T₂	1476	1404	9.34
16	T₂	1476	1404	9.34
16	T₂	1476	1404	9.34
17	T₂	1328	1263	5.85
17	T₂	1328	1263	5.85
17	T₂	1328	1263	5.85
18	T₂	945	899	0.91
18	T₂	945	899	0.91
18	T₂	945	899	0.91
19	T₂	424	403	0.00
19	T₂	424	403	0.00
19	T₂	424	403	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36042.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34286.8 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 MP2/3-21G*

A	B	C
0.14624	0.14624	0.14624

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

Geometric Data calculated at MP2/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.894	0.894	0.894
C3	-0.894	-0.894	0.894
C4	-0.894	0.894	-0.894
C5	0.894	-0.894	-0.894
H6	1.534	0.274	1.534
H7	1.534	1.534	0.274
H8	0.274	1.534	1.534
H9	-1.534	-1.534	0.274
H10	-0.274	-1.534	1.534
H11	-1.534	-0.274	1.534
H12	-1.534	0.274	-1.534
H13	-1.534	1.534	-0.274
H14	-0.274	1.534	-1.534
H15	1.534	-1.534	-0.274
H16	0.274	-1.534	-1.534
H17	1.534	-0.274	-1.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5485	1.5485	1.5485	1.5485	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863
C2	1.5485		2.5287	2.5287	2.5287	1.0970	1.0970	1.0970	3.4891	2.7690	2.7690	3.4891	2.7690	2.7690	2.7690	3.4891	2.7690
C3	1.5485	2.5287		2.5287	2.5287	2.7690	3.4891	2.7690	1.0970	1.0970	1.0970	2.7690	2.7690	3.4891	2.7690	2.7690	3.4891
C4	1.5485	2.5287	2.5287		2.5287	3.4891	2.7690	2.7690	2.7690	3.4891	2.7690	1.0970	1.0970	1.0970	3.4891	2.7690	2.7690
C5	1.5485	2.5287	2.5287	2.5287		2.7690	2.7690	3.4891	2.7690	2.7690	3.4891	2.7690	3.4891	2.7690	1.0970	1.0970	1.0970
H6	2.1863	1.0970	2.7690	3.4891	2.7690		1.7821	1.7821	3.7770	2.5562	3.1161	4.3383	3.7770	3.7770	2.5562	3.7770	3.1161
H7	2.1863	1.0970	3.4891	2.7690	2.7690	1.7821		1.7821	4.3383	3.7770	3.7770	3.7770	3.1161	2.5562	3.1161	3.7770	2.5562
H8	2.1863	1.0970	2.7690	2.7690	3.4891	1.7821	1.7821		3.7770	3.1161	2.5562	3.7770	2.5562	3.1161	3.7770	4.3383	3.7770
H9	2.1863	3.4891	1.0970	2.7690	2.7690	3.7770	4.3383	3.7770		1.7821	1.7821	2.5562	3.1161	3.7770	3.1161	2.5562	3.7770
H10	2.1863	2.7690	1.0970	3.4891	2.7690	2.5562	3.7770	3.1161	1.7821		1.7821	3.7770	3.7770	4.3383	2.5562	3.1161	3.7770
H11	2.1863	2.7690	1.0970	2.7690	3.4891	3.1161	3.7770	2.5562	1.7821	1.7821		3.1161	2.5562	3.7770	3.7770	3.7770	4.3383
H12	2.1863	3.4891	2.7690	1.0970	2.7690	4.3383	3.7770	3.7770	2.5562	3.7770	3.1161		1.7821	1.7821	3.7770	2.5562	3.1161
H13	2.1863	2.7690	2.7690	1.0970	3.4891	3.7770	3.1161	2.5562	3.1161	3.7770	2.5562	1.7821		1.7821	4.3383	3.7770	3.7770
H14	2.1863	2.7690	3.4891	1.0970	2.7690	3.7770	2.5562	3.1161	3.7770	4.3383	3.7770	1.7821	1.7821		3.7770	3.1161	2.5562
H15	2.1863	2.7690	2.7690	3.4891	1.0970	2.5562	3.1161	3.7770	3.1161	2.5562	3.7770	3.7770	4.3383	3.7770		1.7821	1.7821
H16	2.1863	3.4891	2.7690	2.7690	1.0970	3.7770	3.7770	4.3383	2.5562	3.1161	3.7770	2.5562	3.7770	3.1161	1.7821		1.7821
H17	2.1863	2.7690	3.4891	2.7690	1.0970	3.1161	2.5562	3.7770	3.7770	3.7770	4.3383	3.1161	3.7770	2.5562	1.7821	1.7821

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	110.301	C1	C2	H7	110.301
C1	C2	H8	110.301	C1	C3	H9	110.301
C1	C3	H10	110.301	C1	C3	H11	110.301
C1	C4	H12	110.301	C1	C4	H13	110.301
C1	C4	H14	110.301	C1	C5	H15	110.301
C1	C5	H16	110.301	C1	C5	H17	110.301
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	108.629	H6	C2	H8	108.629
H7	C2	H8	108.629	H9	C3	H10	108.629
H9	C3	H11	108.629	H10	C3	H11	108.629
H12	C4	H13	108.629	H12	C4	H14	108.629
H13	C4	H14	108.629	H15	C5	H16	108.629
H15	C5	H17	108.629	H16	C5	H17	108.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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