CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-196.937008
Energy at 298.15K	-196.928841
Nuclear repulsion energy

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 CISD/6-31G*

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

A	B	C
0.57241	0.06506	0.06174

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.275	-0.523
C3	0.000	-1.275	-0.523
C4	0.000	2.542	0.324
C5	0.000	-2.542	0.324
H6	0.874	0.000	0.972
H7	-0.874	0.000	0.972
H8	0.874	1.274	-1.179
H9	-0.874	1.274	-1.179
H10	-0.874	-1.274	-1.179
H11	0.874	-1.274	-1.179
H12	0.000	3.437	-0.298
H13	0.000	-3.437	-0.298
H14	-0.880	2.583	0.966
H15	0.880	2.583	0.966
H16	0.880	-2.583	0.966
H17	-0.880	-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		1.5251	1.5251	2.5423	2.5423	1.0937	1.0937	2.1486	2.1486	2.1486	2.1486	3.4912	3.4912	2.8055	2.8055	2.8055	2.8055
C2	1.5251		2.5492	1.5245	3.9097	2.1500	2.1500	1.0925	1.0925	2.7728	2.7728	2.1740	4.7169	2.1687	2.1687	4.2275	4.2275
C3	1.5251	2.5492		3.9097	1.5245	2.1500	2.1500	2.7728	2.7728	1.0925	1.0925	4.7169	2.1740	4.2275	4.2275	2.1687	2.1687
C4	2.5423	1.5245	3.9097		5.0846	2.7654	2.7654	2.1517	2.1517	4.1934	4.1934	1.0897	6.0115	1.0904	1.0904	5.2398	5.2398
C5	2.5423	3.9097	1.5245	5.0846		2.7654	2.7654	4.1934	4.1934	2.1517	2.1517	6.0115	1.0897	5.2398	5.2398	1.0904	1.0904
H6	1.0937	2.1500	2.1500	2.7654	2.7654		1.7486	2.4994	3.0501	3.0501	2.4994	3.7670	3.7670	3.1225	2.5829	2.5829	3.1225
H7	1.0937	2.1500	2.1500	2.7654	2.7654	1.7486		3.0501	2.4994	2.4994	3.0501	3.7670	3.7670	2.5829	3.1225	3.1225	2.5829
H8	2.1486	1.0925	2.7728	2.1517	4.1934	2.4994	3.0501		1.7476	3.0896	2.5479	2.4934	4.8715	3.0643	2.5126	4.4131	4.7489
H9	2.1486	1.0925	2.7728	2.1517	4.1934	3.0501	2.4994	1.7476		2.5479	3.0896	2.4934	4.8715	2.5126	3.0643	4.7489	4.4131
H10	2.1486	2.7728	1.0925	4.1934	2.1517	3.0501	2.4994	3.0896	2.5479		1.7476	4.8715	2.4934	4.4131	4.7489	3.0643	2.5126
H11	2.1486	2.7728	1.0925	4.1934	2.1517	2.4994	3.0501	2.5479	3.0896	1.7476		4.8715	2.4934	4.7489	4.4131	2.5126	3.0643
H12	3.4912	2.1740	4.7169	1.0897	6.0115	3.7670	3.7670	2.4934	2.4934	4.8715	4.8715		6.8739	1.7615	1.7615	6.2139	6.2139
H13	3.4912	4.7169	2.1740	6.0115	1.0897	3.7670	3.7670	4.8715	4.8715	2.4934	2.4934	6.8739		6.2139	6.2139	1.7615	1.7615
H14	2.8055	2.1687	4.2275	1.0904	5.2398	3.1225	2.5829	3.0643	2.5126	4.4131	4.7489	1.7615	6.2139		1.7605	5.4576	5.1659
H15	2.8055	2.1687	4.2275	1.0904	5.2398	2.5829	3.1225	2.5126	3.0643	4.7489	4.4131	1.7615	6.2139	1.7605		5.1659	5.4576
H16	2.8055	4.2275	2.1687	5.2398	1.0904	2.5829	3.1225	4.4131	4.7489	3.0643	2.5126	6.2139	1.7615	5.4576	5.1659		1.7605
H17	2.8055	4.2275	2.1687	5.2398	1.0904	3.1225	2.5829	4.7489	4.4131	2.5126	3.0643	6.2139	1.7615	5.1659	5.4576	1.7605

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.953	C1	C2	H8	109.217
C1	C2	H9	109.217	C1	C3	C5	112.953
C1	C3	H10	109.217	C1	C3	H11	109.217
C2	C1	C3	113.385	C2	C1	H6	109.263
C2	C1	H7	109.263	C2	C4	H12	111.445
C2	C4	H14	110.984	C2	C4	H15	110.984
C3	C1	H6	109.263	C3	C1	H7	109.263
C3	C5	H13	111.445	C3	C5	H16	110.984
C3	C5	H17	110.984	C4	C2	H8	109.504
C4	C2	H9	109.504	C5	C3	H10	109.504
C5	C3	H11	109.504	H6	C1	H7	106.148
H8	C2	H9	106.222	H10	C3	H11	106.222
H12	C4	H14	107.797	H12	C4	H15	107.797
H13	C5	H16	107.797	H13	C5	H17	107.797
H14	C4	H15	107.669	H16	C5	H17	107.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: CISD/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 (Pentane)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)