CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-197.150524
Energy at 298.15K
HF Energy	-196.351522
Nuclear repulsion energy	185.126698

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.57129	0.06486	0.06154

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.276	-0.524
C3	0.000	-1.276	-0.524
C4	0.000	2.546	0.325
C5	0.000	-2.546	0.325
H6	0.875	0.000	0.972
H7	-0.875	0.000	0.972
H8	0.875	1.275	-1.179
H9	-0.875	1.275	-1.179
H10	-0.875	-1.275	-1.179
H11	0.875	-1.275	-1.179
H12	0.000	3.439	-0.298
H13	0.000	-3.439	-0.298
H14	-0.881	2.583	0.966
H15	0.881	2.583	0.966
H16	0.881	-2.583	0.966
H17	-0.881	-2.583	0.966

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5277	1.5277	2.5455	2.5455	1.0939	1.0939	2.1501	2.1501	2.1501	2.1501	3.4933	3.4933	2.8058	2.8058	2.8058	2.8058
C2	1.5277		2.5525	1.5270	3.9149	2.1523	2.1523	1.0926	1.0926	2.7750	2.7750	2.1744	4.7205	2.1691	2.1691	4.2300	4.2300
C3	1.5277	2.5525		3.9149	1.5270	2.1523	2.1523	2.7750	2.7750	1.0926	1.0926	4.7205	2.1744	4.2300	4.2300	2.1691	2.1691
C4	2.5455	1.5270	3.9149		5.0911	2.7685	2.7685	2.1543	2.1543	4.1975	4.1975	1.0892	6.0168	1.0900	1.0900	5.2433	5.2433
C5	2.5455	3.9149	1.5270	5.0911		2.7685	2.7685	4.1975	4.1975	2.1543	2.1543	6.0168	1.0892	5.2433	5.2433	1.0900	1.0900
H6	1.0939	2.1523	2.1523	2.7685	2.7685		1.7508	2.4996	3.0515	3.0515	2.4996	3.7689	3.7689	3.1236	2.5834	2.5834	3.1236
H7	1.0939	2.1523	2.1523	2.7685	2.7685	1.7508		3.0515	2.4996	2.4996	3.0515	3.7689	3.7689	2.5834	3.1236	3.1236	2.5834
H8	2.1501	1.0926	2.7750	2.1543	4.1975	2.4996	3.0515		1.7497	3.0919	2.5492	2.4949	4.8741	3.0651	2.5127	4.4141	4.7503
H9	2.1501	1.0926	2.7750	2.1543	4.1975	3.0515	2.4996	1.7497		2.5492	3.0919	2.4949	4.8741	2.5127	3.0651	4.7503	4.4141
H10	2.1501	2.7750	1.0926	4.1975	2.1543	3.0515	2.4996	3.0919	2.5492		1.7497	4.8741	2.4949	4.4141	4.7503	3.0651	2.5127
H11	2.1501	2.7750	1.0926	4.1975	2.1543	2.4996	3.0515	2.5492	3.0919	1.7497		4.8741	2.4949	4.7503	4.4141	2.5127	3.0651
H12	3.4933	2.1744	4.7205	1.0892	6.0168	3.7689	3.7689	2.4949	2.4949	4.8741	4.8741		6.8778	1.7625	1.7625	6.2162	6.2162
H13	3.4933	4.7205	2.1744	6.0168	1.0892	3.7689	3.7689	4.8741	4.8741	2.4949	2.4949	6.8778		6.2162	6.2162	1.7625	1.7625
H14	2.8058	2.1691	4.2300	1.0900	5.2433	3.1236	2.5834	3.0651	2.5127	4.4141	4.7503	1.7625	6.2162		1.7611	5.4586	5.1667
H15	2.8058	2.1691	4.2300	1.0900	5.2433	2.5834	3.1236	2.5127	3.0651	4.7503	4.4141	1.7625	6.2162	1.7611		5.1667	5.4586
H16	2.8058	4.2300	2.1691	5.2433	1.0900	2.5834	3.1236	4.4141	4.7503	3.0651	2.5127	6.2162	1.7625	5.4586	5.1667		1.7611
H17	2.8058	4.2300	2.1691	5.2433	1.0900	3.1236	2.5834	4.7503	4.4141	2.5127	3.0651	6.2162	1.7625	5.1667	5.4586	1.7611

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.881	C1	C2	H8	109.148
C1	C2	H9	109.148	C1	C3	C5	112.881
C1	C3	H10	109.148	C1	C3	H11	109.148
C2	C1	C3	113.313	C2	C1	H6	109.245
C2	C1	H7	109.245	C2	C4	H12	111.325
C2	C4	H14	110.853	C2	C4	H15	110.853
C3	C1	H6	109.245	C3	C1	H7	109.245
C3	C5	H13	111.325	C3	C5	H16	110.853
C3	C5	H17	110.853	C4	C2	H8	109.532
C4	C2	H9	109.532	C5	C3	H10	109.532
C5	C3	H11	109.532	H6	C1	H7	106.310
H8	C2	H9	106.391	H10	C3	H11	106.391
H12	C4	H14	107.951	H12	C4	H15	107.951
H13	C5	H16	107.951	H13	C5	H17	107.951
H14	C4	H15	107.763	H16	C5	H17	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP3/6-31+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 (Pentane)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)