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	-196.999121
Energy at 298.15K	-197.012267
HF Energy	-196.333028
Nuclear repulsion energy	198.793194

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	3092	2916	0.00
2	A₁	1492	1407	0.00
3	A₁	758	715	0.00
4	A₂	225	212	0.00
5	E	3176	2995	0.00
5	E	3176	2995	0.00
6	E	1553	1464	0.00
6	E	1553	1464	0.00
7	E	1123	1059	0.00
7	E	1123	1059	0.00
8	E	342	323	0.00
8	E	342	323	0.00
9	T₁	3174	2993	0.00
9	T₁	3174	2993	0.00
9	T₁	3174	2993	0.00
10	T₁	1545	1457	0.00
10	T₁	1545	1457	0.00
10	T₁	1545	1457	0.00
11	T₁	990	934	0.00
11	T₁	990	934	0.00
11	T₁	990	934	0.00
12	T₁	298	281	0.00
12	T₁	298	281	0.00
12	T₁	298	281	0.00
13	T₂	3181	2999	71.61
13	T₂	3181	2999	71.61
13	T₂	3181	2999	71.61
14	T₂	3085	2909	27.77
14	T₂	3085	2909	27.77
14	T₂	3085	2909	27.77
15	T₂	1579	1489	10.37
15	T₂	1579	1489	10.37
15	T₂	1579	1489	10.37
16	T₂	1454	1371	10.07
16	T₂	1454	1371	10.07
16	T₂	1454	1371	10.07
17	T₂	1335	1259	3.19
17	T₂	1335	1259	3.19
17	T₂	1335	1259	3.19
18	T₂	975	920	0.98
18	T₂	975	920	0.98
18	T₂	975	920	0.98
19	T₂	428	404	0.01
19	T₂	428	404	0.01
19	T₂	428	404	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36043.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33989.3 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
0.14906	0.14906	0.14906

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	0.883	0.883	0.883
C3	-0.883	-0.883	0.883
C4	-0.883	0.883	-0.883
C5	0.883	-0.883	-0.883
H6	1.526	0.271	1.526
H7	1.526	1.526	0.271
H8	0.271	1.526	1.526
H9	-1.526	-1.526	0.271
H10	-0.271	-1.526	1.526
H11	-1.526	-0.271	1.526
H12	-1.526	0.271	-1.526
H13	-1.526	1.526	-0.271
H14	-0.271	1.526	-1.526
H15	1.526	-1.526	-0.271
H16	0.271	-1.526	-1.526
H17	1.526	-0.271	-1.526

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5288	1.5288	1.5288	1.5288	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744	2.1744
C2	1.5288		2.4965	2.4965	2.4965	1.0958	1.0958	1.0958	3.4602	2.7465	2.7465	3.4602	2.7465	2.7465	2.7465	3.4602	2.7465
C3	1.5288	2.4965		2.4965	2.4965	2.7465	3.4602	2.7465	1.0958	1.0958	1.0958	2.7465	2.7465	3.4602	2.7465	2.7465	3.4602
C4	1.5288	2.4965	2.4965		2.4965	3.4602	2.7465	2.7465	2.7465	3.4602	2.7465	1.0958	1.0958	1.0958	3.4602	2.7465	2.7465
C5	1.5288	2.4965	2.4965	2.4965		2.7465	2.7465	3.4602	2.7465	2.7465	3.4602	2.7465	3.4602	2.7465	1.0958	1.0958	1.0958
H6	2.1744	1.0958	2.7465	3.4602	2.7465		1.7743	1.7743	3.7564	2.5406	3.0988	4.3149	3.7564	3.7564	2.5406	3.7564	3.0988
H7	2.1744	1.0958	3.4602	2.7465	2.7465	1.7743		1.7743	4.3149	3.7564	3.7564	3.7564	3.0988	2.5406	3.0988	3.7564	2.5406
H8	2.1744	1.0958	2.7465	2.7465	3.4602	1.7743	1.7743		3.7564	3.0988	2.5406	3.7564	2.5406	3.0988	3.7564	4.3149	3.7564
H9	2.1744	3.4602	1.0958	2.7465	2.7465	3.7564	4.3149	3.7564		1.7743	1.7743	2.5406	3.0988	3.7564	3.0988	2.5406	3.7564
H10	2.1744	2.7465	1.0958	3.4602	2.7465	2.5406	3.7564	3.0988	1.7743		1.7743	3.7564	3.7564	4.3149	2.5406	3.0988	3.7564
H11	2.1744	2.7465	1.0958	2.7465	3.4602	3.0988	3.7564	2.5406	1.7743	1.7743		3.0988	2.5406	3.7564	3.7564	3.7564	4.3149
H12	2.1744	3.4602	2.7465	1.0958	2.7465	4.3149	3.7564	3.7564	2.5406	3.7564	3.0988		1.7743	1.7743	3.7564	2.5406	3.0988
H13	2.1744	2.7465	2.7465	1.0958	3.4602	3.7564	3.0988	2.5406	3.0988	3.7564	2.5406	1.7743		1.7743	4.3149	3.7564	3.7564
H14	2.1744	2.7465	3.4602	1.0958	2.7465	3.7564	2.5406	3.0988	3.7564	4.3149	3.7564	1.7743	1.7743		3.7564	3.0988	2.5406
H15	2.1744	2.7465	2.7465	3.4602	1.0958	2.5406	3.0988	3.7564	3.0988	2.5406	3.7564	3.7564	4.3149	3.7564		1.7743	1.7743
H16	2.1744	3.4602	2.7465	2.7465	1.0958	3.7564	3.7564	4.3149	2.5406	3.0988	3.7564	2.5406	3.7564	3.0988	1.7743		1.7743
H17	2.1744	2.7465	3.4602	2.7465	1.0958	3.0988	2.5406	3.7564	3.7564	3.7564	4.3149	3.0988	3.7564	2.5406	1.7743	1.7743

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	110.804	C1	C2	H7	110.804
C1	C2	H8	110.804	C1	C3	H9	110.804
C1	C3	H10	110.804	C1	C3	H11	110.804
C1	C4	H12	110.804	C1	C4	H13	110.804
C1	C4	H14	110.804	C1	C5	H15	110.804
C1	C5	H16	110.804	C1	C5	H17	110.804
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	108.107	H6	C2	H8	108.107
H7	C2	H8	108.107	H9	C3	H10	108.107
H9	C3	H11	108.107	H10	C3	H11	108.107
H12	C4	H13	108.107	H12	C4	H14	108.107
H13	C4	H14	108.107	H15	C5	H16	108.107
H15	C5	H17	108.107	H16	C5	H17	108.107

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-)