CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-656.178250
Energy at 298.15K
HF Energy	-655.252730
Nuclear repulsion energy	283.499032

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
0.50444	0.02636	0.02564

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.111	0.000
Cl2	-2.438	1.639	0.000
C3	0.000	0.377	0.000
C4	0.801	-0.926	0.000
C5	2.311	-0.690	0.000
C6	3.111	-1.990	0.000
H7	4.182	-1.793	0.000
H8	-1.795	-0.445	0.884
H9	-1.795	-0.445	-0.884
H10	0.258	0.972	-0.877
H11	0.258	0.972	0.877
H12	0.530	-1.522	0.876
H13	0.530	-1.522	-0.876
H14	2.580	-0.094	0.875
H15	2.580	-0.094	-0.875
H16	2.880	-2.589	0.881
H17	2.880	-2.589	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7960	1.5181	2.5189	3.8887	5.0623	5.9875	1.0864	1.0864	2.1405	2.1405	2.7444	2.7444	4.1722	4.1722	5.2152	5.2152
Cl2	1.7960		2.7457	4.1320	5.2895	6.6308	7.4573	2.3530	2.3530	2.9128	2.9128	4.4237	4.4237	5.3805	5.3805	6.8507	6.8507
C3	1.5181	2.7457		1.5294	2.5451	3.9091	4.7116	2.1633	2.1633	1.0908	1.0908	2.1570	2.1570	2.7644	2.7644	4.2265	4.2265
C4	2.5189	4.1320	1.5294		1.5282	2.5434	3.4906	2.7845	2.7845	2.1602	2.1602	1.0935	1.0935	2.1498	2.1498	2.8038	2.8038
C5	3.8887	5.2895	2.5451	1.5282		1.5267	2.1723	4.2074	4.2074	2.7830	2.7830	2.1519	2.1519	1.0923	1.0923	2.1692	2.1692
C6	5.0623	6.6308	3.9091	2.5434	1.5267		1.0890	5.2194	5.2194	4.2051	4.2051	2.7657	2.7657	2.1548	2.1548	1.0899	1.0899
H7	5.9875	7.4573	4.7116	3.4906	2.1723	1.0890		6.1911	6.1911	4.8800	4.8800	3.7655	3.7655	2.4942	2.4942	1.7622	1.7622
H8	1.0864	2.3530	2.1633	2.7845	4.2074	5.2194	6.1911		1.7674	3.0534	2.4946	2.5627	3.1088	4.3891	4.7283	5.1432	5.4375
H9	1.0864	2.3530	2.1633	2.7845	4.2074	5.2194	6.1911	1.7674		2.4946	3.0534	3.1088	2.5627	4.7283	4.3891	5.4375	5.1432
H10	2.1405	2.9128	1.0908	2.1602	2.7830	4.2051	4.8800	3.0534	2.4946		1.7543	3.0603	2.5083	3.0978	2.5547	4.7584	4.4218
H11	2.1405	2.9128	1.0908	2.1602	2.7830	4.2051	4.8800	2.4946	3.0534	1.7543		2.5083	3.0603	2.5547	3.0978	4.4218	4.7584
H12	2.7444	4.4237	2.1570	1.0935	2.1519	2.7657	3.7655	2.5627	3.1088	3.0603	2.5083		1.7524	2.4978	3.0505	2.5806	3.1219
H13	2.7444	4.4237	2.1570	1.0935	2.1519	2.7657	3.7655	3.1088	2.5627	2.5083	3.0603	1.7524		3.0505	2.4978	3.1219	2.5806
H14	4.1722	5.3805	2.7644	2.1498	1.0923	2.1548	2.4942	4.3891	4.7283	3.0978	2.5547	2.4978	3.0505		1.7501	2.5129	3.0655
H15	4.1722	5.3805	2.7644	2.1498	1.0923	2.1548	2.4942	4.7283	4.3891	2.5547	3.0978	3.0505	2.4978	1.7501		3.0655	2.5129
H16	5.2152	6.8507	4.2265	2.8038	2.1692	1.0899	1.7622	5.1432	5.4375	4.7584	4.4218	2.5806	3.1219	2.5129	3.0655		1.7616
H17	5.2152	6.8507	4.2265	2.8038	2.1692	1.0899	1.7622	5.4375	5.1432	4.4218	4.7584	3.1219	2.5806	3.0655	2.5129	1.7616

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.490	C1	C3	H10	109.165
C1	C3	H11	109.165	Cl2	C1	C3	111.615
Cl2	C1	H8	106.840	Cl2	C1	H9	106.840
C3	C1	H8	111.238	C3	C1	H9	111.238
C3	C4	C5	112.690	C3	C4	H12	109.525
C3	C4	H13	109.525	C4	C3	H10	109.930
C4	C3	H11	109.930	C4	C5	C6	112.723
C4	C5	H14	109.116	C4	C5	H15	109.116
C5	C4	H12	109.204	C5	C4	H13	109.204
C5	C6	H7	111.196	C5	C6	H16	110.888
C5	C6	H17	110.888	C6	C5	H14	109.609
C6	C5	H15	109.609	H7	C6	H16	107.953
H7	C6	H17	107.953	H8	C1	H9	108.859
H10	C3	H11	107.051	H12	C4	H13	106.502
H14	C5	H15	106.473	H16	C6	H17	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

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 C5H11Cl (Pentane, 1-chloro-)

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

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)